493 lines
23 KiB
Plaintext
493 lines
23 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 AVDZ/CBD_sf_td_bhhlyp_avdz.inp
|
||
|
|
qchem AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/
|
||
|
|
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 11:39:21 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem40368//
|
||
|
|
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-pVDZ
|
||
|
|
SCF_CONVERGENCE = 9
|
||
|
|
THRESH = 12
|
||
|
|
MAX_SCF_CYCLES = 100
|
||
|
|
MAX_CIS_CYCLES = 100
|
||
|
|
SPIN_FLIP = TRUE
|
||
|
|
UNRESTRICTED = TRUE
|
||
|
|
CIS_N_ROOTS = 20
|
||
|
|
CIS_SINGLETS = TRUE
|
||
|
|
CIS_TRIPLETS = TRUE
|
||
|
|
RPA = FALSE
|
||
|
|
$end
|
||
|
|
--------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Standard Nuclear Orientation (Angstroms)
|
||
|
|
I Atom X Y Z
|
||
|
|
----------------------------------------------------------------
|
||
|
|
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||
|
|
2 C -0.7824854600 0.6720800100 0.0000000000
|
||
|
|
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||
|
|
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||
|
|
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||
|
|
6 H -1.5422776500 1.4340412300 0.0000000000
|
||
|
|
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||
|
|
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Molecular Point Group D2h NOp = 8
|
||
|
|
Largest Abelian Subgroup D2h NOp = 8
|
||
|
|
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||
|
|
There are 15 alpha and 13 beta electrons
|
||
|
|
Requested basis set is aug-cc-pVDZ
|
||
|
|
There are 56 shells and 128 basis functions
|
||
|
|
|
||
|
|
Total QAlloc Memory Limit 5000 MB
|
||
|
|
Mega-Array Size 188 MB
|
||
|
|
MEM_STATIC part 192 MB
|
||
|
|
|
||
|
|
Distance Matrix (Angstroms)
|
||
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||
|
|
C ( 2) 1.564971
|
||
|
|
C ( 3) 1.344160 2.062983
|
||
|
|
C ( 4) 2.062983 1.344160 1.564971
|
||
|
|
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||
|
|
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||
|
|
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||
|
|
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||
|
|
H ( 7)
|
||
|
|
H ( 8) 3.084555
|
||
|
|
|
||
|
|
A cutoff of 1.0D-12 yielded 1596 shell pairs
|
||
|
|
There are 8396 function pairs ( 9496 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 1.04E-05
|
||
|
|
|
||
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||
|
|
|
||
|
|
Standard Electronic Orientation quadrupole field applied
|
||
|
|
Nucleus-field energy = 0.0000000022 hartrees
|
||
|
|
Guess from superposition of atomic densities
|
||
|
|
Warning: Energy on first SCF cycle will be non-variational
|
||
|
|
SAD guess density has 28.000000 electrons
|
||
|
|
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
General SCF calculation program by
|
||
|
|
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||
|
|
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||
|
|
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||
|
|
Bang C. Huynh
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Exchange: 0.5000 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 -155.6415102804 2.64e-02
|
||
|
|
2 -154.5114635744 1.99e-03
|
||
|
|
3 -154.5300312937 1.50e-03
|
||
|
|
4 -154.5504867245 1.67e-04
|
||
|
|
5 -154.5507859606 2.12e-05
|
||
|
|
6 -154.5507936401 8.16e-06
|
||
|
|
7 -154.5507953483 1.76e-06
|
||
|
|
8 -154.5507954251 3.09e-07
|
||
|
|
9 -154.5507954297 5.46e-08
|
||
|
|
10 -154.5507954281 9.22e-09
|
||
|
|
11 -154.5507954295 1.21e-09
|
||
|
|
12 -154.5507954322 2.43e-10 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
SCF time: CPU 10.79s wall 11.00s
|
||
|
|
<S^2> = 2.008100031
|
||
|
|
SCF energy in the final basis set = -154.5507954322
|
||
|
|
Total energy in the final basis set = -154.5507954322
|
||
|
|
|
||
|
|
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 0.011671 0.001115
|
||
|
|
2 0 20 0.003462 0.000740
|
||
|
|
3 0 20 0.002754 0.001704
|
||
|
|
4 2 18 0.001004 0.000498
|
||
|
|
5 8 12 0.001314 0.001029
|
||
|
|
6 12 8 0.000477 0.000219
|
||
|
|
7 14 6 0.000138 0.000051
|
||
|
|
8 17 3 0.000028 0.000014
|
||
|
|
9 18 2 0.000008 0.000002
|
||
|
|
10 20 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) = -1.0249
|
||
|
|
Total energy for state 1: -154.58846058 au
|
||
|
|
<S**2> : 0.0278
|
||
|
|
S( 2) --> S( 1) amplitude = 0.9751 alpha
|
||
|
|
|
||
|
|
Excited state 2: excitation energy (eV) = 0.5216
|
||
|
|
Total energy for state 2: -154.53162567 au
|
||
|
|
<S**2> : 2.0161
|
||
|
|
S( 1) --> S( 1) amplitude = 0.6751 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = 0.7079 alpha
|
||
|
|
S( 2) --> V( 13) amplitude = -0.1705 alpha
|
||
|
|
|
||
|
|
Excited state 3: excitation energy (eV) = 1.7186
|
||
|
|
Total energy for state 3: -154.48763952 au
|
||
|
|
<S**2> : 0.0245
|
||
|
|
S( 1) --> S( 1) amplitude = 0.7239 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = -0.6757 alpha
|
||
|
|
|
||
|
|
Excited state 4: excitation energy (eV) = 3.3968
|
||
|
|
Total energy for state 4: -154.42596430 au
|
||
|
|
<S**2> : 0.0401
|
||
|
|
S( 1) --> S( 2) amplitude = 0.9546 alpha
|
||
|
|
S( 1) --> V( 13) amplitude = -0.2057 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = -0.1742 alpha
|
||
|
|
|
||
|
|
Excited state 5: excitation energy (eV) = 3.6057
|
||
|
|
Total energy for state 5: -154.41828670 au
|
||
|
|
<S**2> : 1.0097
|
||
|
|
S( 2) --> V( 1) amplitude = 0.9800 alpha
|
||
|
|
S( 2) --> V( 16) amplitude = 0.1822 alpha
|
||
|
|
|
||
|
|
Excited state 6: excitation energy (eV) = 3.9078
|
||
|
|
Total energy for state 6: -154.40718557 au
|
||
|
|
<S**2> : 1.0103
|
||
|
|
S( 2) --> V( 2) amplitude = 0.9278 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = -0.3009 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 4.0380
|
||
|
|
Total energy for state 7: -154.40240309 au
|
||
|
|
<S**2> : 1.0103
|
||
|
|
S( 2) --> V( 3) amplitude = 0.9661 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = -0.2185 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 4.3736
|
||
|
|
Total energy for state 8: -154.39006840 au
|
||
|
|
<S**2> : 1.0195
|
||
|
|
D( 13) --> S( 1) amplitude = -0.9724
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 4.7029
|
||
|
|
Total energy for state 9: -154.37796814 au
|
||
|
|
<S**2> : 1.0102
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9584 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = 0.2536 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 4.7925
|
||
|
|
Total energy for state 10: -154.37467341 au
|
||
|
|
<S**2> : 1.0092
|
||
|
|
D( 12) --> S( 1) amplitude = 0.5567
|
||
|
|
S( 2) --> V( 11) amplitude = 0.6598 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = 0.4783 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 4.8680
|
||
|
|
Total energy for state 11: -154.37189848 au
|
||
|
|
<S**2> : 1.0084
|
||
|
|
S( 2) --> V( 5) amplitude = 0.9950 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.1207
|
||
|
|
Total energy for state 12: -154.36261306 au
|
||
|
|
<S**2> : 1.0098
|
||
|
|
S( 2) --> V( 6) amplitude = 0.2654 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.9381 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.3637
|
||
|
|
Total energy for state 13: -154.35368414 au
|
||
|
|
<S**2> : 1.0112
|
||
|
|
S( 2) --> V( 2) amplitude = 0.3094 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.8408 alpha
|
||
|
|
S( 2) --> V( 18) amplitude = -0.1881 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = -0.3568 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.4238
|
||
|
|
Total energy for state 14: -154.35147285 au
|
||
|
|
<S**2> : 1.0100
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9582 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.2701 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 5.9431
|
||
|
|
Total energy for state 15: -154.33239095 au
|
||
|
|
<S**2> : 1.0122
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9630 alpha
|
||
|
|
S( 1) --> V( 16) amplitude = 0.1859 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.0679
|
||
|
|
Total energy for state 16: -154.32780316 au
|
||
|
|
<S**2> : 1.0101
|
||
|
|
S( 2) --> V( 3) amplitude = 0.2174 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.9538 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.0899
|
||
|
|
Total energy for state 17: -154.32699502 au
|
||
|
|
<S**2> : 1.0040
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9880 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.1663
|
||
|
|
Total energy for state 18: -154.32418693 au
|
||
|
|
<S**2> : 1.0292
|
||
|
|
D( 11) --> S( 1) amplitude = -0.9751
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.1893
|
||
|
|
Total energy for state 19: -154.32334278 au
|
||
|
|
<S**2> : 1.0149
|
||
|
|
D( 10) --> S( 1) amplitude = -0.2381
|
||
|
|
D( 13) --> S( 2) amplitude = -0.4530
|
||
|
|
S( 1) --> V( 2) amplitude = 0.7759 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.2880 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.2242
|
||
|
|
Total energy for state 20: -154.32206158 au
|
||
|
|
<S**2> : 1.0182
|
||
|
|
D( 10) --> S( 1) amplitude = 0.3897
|
||
|
|
D( 13) --> S( 2) amplitude = 0.7268
|
||
|
|
D( 13) --> V( 13) amplitude = -0.1599
|
||
|
|
S( 1) --> V( 2) amplitude = 0.4851 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 26.93s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 30.44s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.618 -10.618 -10.617 -10.617 -1.010 -0.798 -0.717 -0.606
|
||
|
|
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 --
|
||
|
|
0.014 0.023 0.024 0.042 0.070 0.076 0.088 0.093
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
||
|
|
0.097 0.103 0.107 0.114 0.122 0.132 0.134 0.135
|
||
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.161 0.170 0.195 0.203 0.221 0.240 0.277 0.280
|
||
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.298 0.310 0.332 0.340 0.348 0.351 0.377 0.383
|
||
|
|
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
|
||
|
|
0.390 0.390 0.426 0.439 0.457 0.499 0.500 0.502
|
||
|
|
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u
|
||
|
|
0.521 0.527 0.529 0.544 0.552 0.582 0.598 0.599
|
||
|
|
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.636 0.640 0.660 0.664 0.681 0.730 0.744 0.753
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.764 0.782 0.850 0.869 0.909 0.919 0.931 0.966
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||
|
|
0.988 1.026 1.042 1.147 1.170 1.208 1.239 1.276
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.328 1.355 1.366 1.425 1.445 1.460 1.495 1.523
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.548 1.568 1.601 1.637 1.656 1.662 1.683 1.730
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
||
|
|
1.752 1.793 1.859 1.946 1.958 1.995 2.021 2.052
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.062 2.083 2.166 2.190 2.291 2.436 2.507 2.530
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.539 2.542 2.550 2.691 2.803 3.260 3.368 3.434
|
||
|
|
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.211
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.610 -10.610 -10.609 -10.609 -0.980 -0.762 -0.687 -0.594
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.588 -0.466 -0.453 -0.378 -0.358
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
-0.062 0.002 0.013 0.022 0.024 0.041 0.078 0.087
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.095 0.096 0.102 0.114 0.115 0.124 0.130 0.131
|
||
|
|
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
|
||
|
|
0.134 0.135 0.168 0.203 0.208 0.211 0.223 0.242
|
||
|
|
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
||
|
|
0.286 0.288 0.299 0.314 0.334 0.344 0.347 0.353
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
||
|
|
0.383 0.388 0.396 0.408 0.431 0.455 0.458 0.503
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
|
||
|
|
0.504 0.507 0.529 0.541 0.544 0.547 0.559 0.598
|
||
|
|
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
|
||
|
|
0.605 0.608 0.637 0.641 0.663 0.668 0.714 0.747
|
||
|
|
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
|
||
|
|
0.748 0.757 0.779 0.802 0.851 0.876 0.934 0.935
|
||
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
|
||
|
|
0.941 0.971 0.999 1.030 1.049 1.149 1.171 1.217
|
||
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.256 1.305 1.349 1.358 1.368 1.434 1.457 1.464
|
||
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.504 1.524 1.570 1.583 1.621 1.642 1.683 1.684
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||
|
|
1.704 1.753 1.767 1.795 1.869 1.949 1.962 2.004
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.024 2.072 2.094 2.098 2.169 2.208 2.302 2.438
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.527 2.534 2.542 2.552 2.553 2.700 2.807 3.270
|
||
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
||
|
|
3.381 3.443 4.221
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.379046 0.561007
|
||
|
|
2 C 0.379046 0.561007
|
||
|
|
3 C 0.379046 0.561007
|
||
|
|
4 C 0.379046 0.561007
|
||
|
|
5 H -0.379046 -0.061007
|
||
|
|
6 H -0.379046 -0.061007
|
||
|
|
7 H -0.379046 -0.061007
|
||
|
|
8 H -0.379046 -0.061007
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.8912 XY -0.0000 YY -22.7909
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.5079
|
||
|
|
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 -135.9971 XXXY 0.0000 XXYY -32.9378
|
||
|
|
XYYY 0.0000 YYYY -118.4898 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -32.9119 XYZZ 0.0000 YYZZ -30.3191
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1965
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:40:032021MonJan2511:40:032021\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: 41.68s(wall), 37.87s(cpu)
|
||
|
|
Mon Jan 25 11:40:03 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|