498 lines
22 KiB
Plaintext
498 lines
22 KiB
Plaintext
|
|
||
|
Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp
|
||
|
qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ 0
|
||
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/
|
||
|
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 15:54:16 2021
|
||
|
|
||
|
Host:
|
||
|
0
|
||
|
|
||
|
Scratch files written to /mnt/beegfs/tmpdir/qchem46129//
|
||
|
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-CIS
|
||
|
$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 = HF
|
||
|
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
|
||
|
-----------------------------------------------------------------------
|
||
|
Hartree-Fock
|
||
|
A unrestricted SCF calculation will be
|
||
|
performed using DIIS
|
||
|
SCF converges when DIIS error is below 1.0e-09
|
||
|
---------------------------------------
|
||
|
Cycle Energy DIIS error
|
||
|
---------------------------------------
|
||
|
1 -155.0598004125 4.24e-02
|
||
|
2 -153.5721137866 2.95e-03
|
||
|
3 -153.6143304812 7.64e-04
|
||
|
4 -153.6178219347 1.27e-04
|
||
|
5 -153.6179419896 6.30e-05
|
||
|
6 -153.6179732664 2.95e-05
|
||
|
7 -153.6179831397 9.71e-06
|
||
|
8 -153.6179843431 1.88e-06
|
||
|
9 -153.6179843879 4.04e-07
|
||
|
10 -153.6179843899 1.05e-07
|
||
|
11 -153.6179843903 2.38e-08
|
||
|
12 -153.6179843900 3.09e-09
|
||
|
13 -153.6179843903 5.70e-10 Convergence criterion met
|
||
|
---------------------------------------
|
||
|
SCF time: CPU 0.88s wall 1.00s
|
||
|
<S^2> = 2.015991460
|
||
|
SCF energy in the final basis set = -153.6179843903
|
||
|
Total energy in the final basis set = -153.6179843903
|
||
|
|
||
|
Spin-flip UCIS 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 0.027268 0.002932
|
||
|
2 0 20 0.013399 0.002469
|
||
|
3 0 20 0.005837 0.001243
|
||
|
4 0 20 0.006186 0.002194
|
||
|
5 0 20 0.003070 0.001269
|
||
|
6 5 15 0.002832 0.001187
|
||
|
7 9 11 0.000976 0.000485
|
||
|
8 12 8 0.000336 0.000188
|
||
|
9 18 2 0.000073 0.000046
|
||
|
10 18 2 0.000020 0.000009
|
||
|
11 19 1 0.000009 0.000001
|
||
|
12 20 0 0.000008 0.000001 Roots Converged
|
||
|
---------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------
|
||
|
SF-CIS Excitation Energies
|
||
|
(The first "excited" state might be the ground state)
|
||
|
---------------------------------------------------
|
||
|
|
||
|
Excited state 1: excitation energy (eV) = -1.3467
|
||
|
Total energy for state 1: -153.66747429 au
|
||
|
<S**2> : 0.0812
|
||
|
S( 1) --> V( 3) amplitude = 0.2192 alpha
|
||
|
S( 1) --> V( 13) amplitude = 0.1821 alpha
|
||
|
S( 2) --> S( 1) amplitude = 0.8847 alpha
|
||
|
S( 2) --> V( 11) amplitude = -0.3147 alpha
|
||
|
|
||
|
Excited state 2: excitation energy (eV) = 0.1678
|
||
|
Total energy for state 2: -153.61181764 au
|
||
|
<S**2> : 2.0446
|
||
|
S( 1) --> S( 1) amplitude = 0.6465 alpha
|
||
|
S( 1) --> V( 11) amplitude = -0.2537 alpha
|
||
|
S( 2) --> V( 3) amplitude = 0.5972 alpha
|
||
|
S( 2) --> V( 13) amplitude = 0.3853 alpha
|
||
|
|
||
|
Excited state 3: excitation energy (eV) = 2.5077
|
||
|
Total energy for state 3: -153.52582761 au
|
||
|
<S**2> : 0.0449
|
||
|
S( 1) --> S( 1) amplitude = 0.6729 alpha
|
||
|
S( 1) --> V( 11) amplitude = -0.2168 alpha
|
||
|
S( 2) --> V( 3) amplitude = -0.6496 alpha
|
||
|
S( 2) --> V( 13) amplitude = -0.2724 alpha
|
||
|
|
||
|
Excited state 4: excitation energy (eV) = 4.0323
|
||
|
Total energy for state 4: -153.46979973 au
|
||
|
<S**2> : 0.0915
|
||
|
S( 1) --> V( 3) amplitude = 0.8012 alpha
|
||
|
S( 1) --> V( 13) amplitude = 0.4640 alpha
|
||
|
S( 2) --> S( 1) amplitude = -0.3382 alpha
|
||
|
|
||
|
Excited state 5: excitation energy (eV) = 4.4527
|
||
|
Total energy for state 5: -153.45435078 au
|
||
|
<S**2> : 1.0238
|
||
|
S( 2) --> V( 2) amplitude = 0.9396 alpha
|
||
|
S( 2) --> V( 10) amplitude = -0.2804 alpha
|
||
|
|
||
|
Excited state 6: excitation energy (eV) = 4.4566
|
||
|
Total energy for state 6: -153.45420871 au
|
||
|
<S**2> : 1.0272
|
||
|
D( 13) --> S( 1) amplitude = 0.2064
|
||
|
S( 2) --> S( 2) amplitude = 0.8721 alpha
|
||
|
S( 2) --> V( 7) amplitude = -0.2030 alpha
|
||
|
S( 2) --> V( 14) amplitude = -0.1637 alpha
|
||
|
S( 2) --> V( 17) amplitude = 0.3222 alpha
|
||
|
|
||
|
Excited state 7: excitation energy (eV) = 4.6776
|
||
|
Total energy for state 7: -153.44608687 au
|
||
|
<S**2> : 1.0249
|
||
|
S( 2) --> V( 1) amplitude = 0.9626 alpha
|
||
|
S( 2) --> V( 15) amplitude = -0.1813 alpha
|
||
|
|
||
|
Excited state 8: excitation energy (eV) = 4.8750
|
||
|
Total energy for state 8: -153.43882998 au
|
||
|
<S**2> : 1.0240
|
||
|
D( 11) --> S( 1) amplitude = 0.5784
|
||
|
D( 11) --> V( 11) amplitude = -0.2431
|
||
|
S( 1) --> V( 5) amplitude = 0.1653 alpha
|
||
|
S( 2) --> V( 9) amplitude = 0.4791 alpha
|
||
|
S( 2) --> V( 19) amplitude = -0.5689 alpha
|
||
|
|
||
|
Excited state 9: excitation energy (eV) = 5.1448
|
||
|
Total energy for state 9: -153.42891797 au
|
||
|
<S**2> : 1.0193
|
||
|
S( 2) --> V( 5) amplitude = 0.9730 alpha
|
||
|
|
||
|
Excited state 10: excitation energy (eV) = 5.1797
|
||
|
Total energy for state 10: -153.42763246 au
|
||
|
<S**2> : 1.0429
|
||
|
D( 13) --> S( 1) amplitude = 0.8696
|
||
|
D( 13) --> V( 11) amplitude = -0.3017
|
||
|
S( 2) --> S( 2) amplitude = -0.2941 alpha
|
||
|
|
||
|
Excited state 11: excitation energy (eV) = 5.4655
|
||
|
Total energy for state 11: -153.41713087 au
|
||
|
<S**2> : 1.0278
|
||
|
S( 1) --> V( 2) amplitude = 0.1697 alpha
|
||
|
S( 2) --> V( 4) amplitude = 0.9390 alpha
|
||
|
S( 2) --> V( 16) amplitude = 0.1961 alpha
|
||
|
S( 2) --> V( 20) amplitude = -0.1600 alpha
|
||
|
|
||
|
Excited state 12: excitation energy (eV) = 5.4926
|
||
|
Total energy for state 12: -153.41613479 au
|
||
|
<S**2> : 1.0217
|
||
|
S( 2) --> V( 2) amplitude = 0.2635 alpha
|
||
|
S( 2) --> V( 10) amplitude = 0.9368 alpha
|
||
|
|
||
|
Excited state 13: excitation energy (eV) = 5.8971
|
||
|
Total energy for state 13: -153.40126999 au
|
||
|
<S**2> : 1.0212
|
||
|
S( 2) --> V( 6) amplitude = 0.9843 alpha
|
||
|
|
||
|
Excited state 14: excitation energy (eV) = 6.2785
|
||
|
Total energy for state 14: -153.38725375 au
|
||
|
<S**2> : 1.0262
|
||
|
D( 13) --> S( 1) amplitude = 0.2120
|
||
|
S( 2) --> S( 2) amplitude = 0.2897 alpha
|
||
|
S( 2) --> V( 7) amplitude = 0.7769 alpha
|
||
|
S( 2) --> V( 17) amplitude = -0.4323 alpha
|
||
|
S( 2) --> V( 22) amplitude = 0.1843 alpha
|
||
|
|
||
|
Excited state 15: excitation energy (eV) = 6.6956
|
||
|
Total energy for state 15: -153.37192564 au
|
||
|
<S**2> : 0.9976
|
||
|
S( 1) --> V( 3) amplitude = 0.1762 alpha
|
||
|
S( 2) --> S( 1) amplitude = 0.3031 alpha
|
||
|
S( 2) --> V( 11) amplitude = 0.9315 alpha
|
||
|
|
||
|
Excited state 16: excitation energy (eV) = 6.7680
|
||
|
Total energy for state 16: -153.36926393 au
|
||
|
<S**2> : 1.0689
|
||
|
D( 12) --> S( 1) amplitude = 0.8981
|
||
|
D( 12) --> V( 11) amplitude = -0.3365
|
||
|
D( 13) --> V( 19) amplitude = -0.1762
|
||
|
|
||
|
Excited state 17: excitation energy (eV) = 6.9243
|
||
|
Total energy for state 17: -153.36351962 au
|
||
|
<S**2> : 1.0132
|
||
|
S( 2) --> V( 3) amplitude = -0.4656 alpha
|
||
|
S( 2) --> V( 13) amplitude = 0.8590 alpha
|
||
|
|
||
|
Excited state 18: excitation energy (eV) = 6.9438
|
||
|
Total energy for state 18: -153.36280288 au
|
||
|
<S**2> : 1.0326
|
||
|
S( 1) --> S( 2) amplitude = 0.6688 alpha
|
||
|
S( 1) --> V( 7) amplitude = -0.1562 alpha
|
||
|
S( 1) --> V( 17) amplitude = 0.1843 alpha
|
||
|
S( 2) --> V( 8) amplitude = -0.6587 alpha
|
||
|
|
||
|
Excited state 19: excitation energy (eV) = 7.0145
|
||
|
Total energy for state 19: -153.36020695 au
|
||
|
<S**2> : 1.0331
|
||
|
D( 10) --> S( 1) amplitude = -0.4670
|
||
|
D( 10) --> V( 11) amplitude = 0.1713
|
||
|
D( 13) --> V( 3) amplitude = 0.6932
|
||
|
D( 13) --> V( 13) amplitude = 0.4192
|
||
|
S( 1) --> S( 2) amplitude = 0.1552 alpha
|
||
|
S( 2) --> V( 8) amplitude = 0.1589 alpha
|
||
|
|
||
|
Excited state 20: excitation energy (eV) = 7.1625
|
||
|
Total energy for state 20: -153.35476624 au
|
||
|
<S**2> : 1.0325
|
||
|
S( 1) --> V( 2) amplitude = 0.9061 alpha
|
||
|
S( 1) --> V( 10) amplitude = -0.2891 alpha
|
||
|
S( 2) --> V( 4) amplitude = -0.2015 alpha
|
||
|
|
||
|
---------------------------------------------------
|
||
|
SETman timing summary (seconds)
|
||
|
CPU time 5.80s
|
||
|
System time 0.00s
|
||
|
Wall time 11.08s
|
||
|
|
||
|
--------------------------------------------------------------
|
||
|
Orbital Energies (a.u.) and Symmetries
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Alpha MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
||
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
-- Virtual --
|
||
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
||
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
||
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
||
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
||
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
||
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
||
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
||
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
||
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
||
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
||
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
||
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
||
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
||
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
||
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||
|
3.393
|
||
|
15 B1g
|
||
|
|
||
|
Beta MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
||
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
-- Virtual --
|
||
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
||
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
||
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
||
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
||
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
||
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
||
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
||
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
||
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
||
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
||
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
||
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
||
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
||
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
||
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
||
|
3.096 3.308 3.402
|
||
|
15 B2u 14 B1g 15 B1g
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
||
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
--------------------------------------------------------
|
||
|
1 C -0.243205 0.550599
|
||
|
2 C -0.243205 0.550599
|
||
|
3 C -0.243205 0.550599
|
||
|
4 C -0.243205 0.550599
|
||
|
5 H 0.243205 -0.050599
|
||
|
6 H 0.243205 -0.050599
|
||
|
7 H 0.243205 -0.050599
|
||
|
8 H 0.243205 -0.050599
|
||
|
--------------------------------------------------------
|
||
|
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 -20.8207 XY 0.0000 YY -22.8336
|
||
|
XZ -0.0000 YZ 0.0000 ZZ -28.2679
|
||
|
Octopole Moments (Debye-Ang^2)
|
||
|
XXX 0.0000 XXY -0.0000 XYY 0.0000
|
||
|
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
|
||
|
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
|
||
|
ZZZ -0.0000
|
||
|
Hexadecapole Moments (Debye-Ang^3)
|
||
|
XXXX -134.3734 XXXY 0.0000 XXYY -32.7026
|
||
|
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
|
||
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
|
||
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
||
|
-----------------------------------------------------------------
|
||
|
Archival summary:
|
||
|
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2515:54:282021MonJan2515:54:282021\0\\#,HF,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\\HF=-153.617984\\@
|
||
|
|
||
|
Total job time: 12.36s(wall), 6.78s(cpu)
|
||
|
Mon Jan 25 15:54:28 2021
|
||
|
|
||
|
*************************************************************
|
||
|
* *
|
||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
* *
|
||
|
*************************************************************
|
||
|
|
||
|
|