472 lines
21 KiB
Plaintext
472 lines
21 KiB
Plaintext
|
|
||
|
Running Job 1 of 1 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp
|
||
|
qchem 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 0
|
||
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/
|
||
|
Welcome to Q-Chem
|
||
|
A Quantum Leap Into The Future Of Chemistry
|
||
|
|
||
|
|
||
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||
|
|
||
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||
|
P. M. W. Gill, M. Head-Gordon
|
||
|
|
||
|
Contributors to earlier versions of Q-Chem not listed above:
|
||
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||
|
|
||
|
Please cite Q-Chem as follows:
|
||
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||
|
DOI: 10.1080/00268976.2014.952696
|
||
|
|
||
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||
|
|
||
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||
|
http://arma.sourceforge.net/
|
||
|
|
||
|
Q-Chem begins on Mon Feb 1 09:57:44 2021
|
||
|
|
||
|
Host:
|
||
|
0
|
||
|
|
||
|
Scratch files written to /mnt/beegfs/tmpdir/qchem16289//
|
||
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||
|
MEM_TOTAL 5000
|
||
|
NAlpha2: 30
|
||
|
NElect 28
|
||
|
Mult 3
|
||
|
|
||
|
Checking the input file for inconsistencies... ...done.
|
||
|
|
||
|
--------------------------------------------------------------
|
||
|
User input:
|
||
|
--------------------------------------------------------------
|
||
|
$comment
|
||
|
SF-M06-2X
|
||
|
$end
|
||
|
|
||
|
$molecule
|
||
|
0 3
|
||
|
C -0.78248546 -0.67208001 0.00000000
|
||
|
C 0.78248546 -0.67208001 0.00000000
|
||
|
C -0.78248546 0.67208001 0.00000000
|
||
|
C 0.78248546 0.67208001 0.00000000
|
||
|
H -1.54227765 -1.43404123 -0.00000000
|
||
|
H 1.54227765 -1.43404123 0.00000000
|
||
|
H -1.54227765 1.43404123 0.00000000
|
||
|
H 1.54227765 1.43404123 -0.00000000
|
||
|
$end
|
||
|
|
||
|
$rem
|
||
|
JOBTYPE = sp
|
||
|
METHOD = M06-2X
|
||
|
BASIS = 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
|
||
|
Correlation: 1.0000 M06-2X
|
||
|
Using SG-3 standard quadrature grid
|
||
|
A unrestricted SCF calculation will be
|
||
|
performed using DIIS
|
||
|
SCF converges when DIIS error is below 1.0e-09
|
||
|
---------------------------------------
|
||
|
Cycle Energy DIIS error
|
||
|
---------------------------------------
|
||
|
1 -155.6808274339 4.04e-02
|
||
|
2 -154.5236869118 2.65e-03
|
||
|
3 -154.5374122792 2.03e-03
|
||
|
4 -154.5518353293 2.03e-04
|
||
|
5 -154.5520318749 3.27e-05
|
||
|
6 -154.5520384158 1.01e-05
|
||
|
7 -154.5520393316 2.04e-06
|
||
|
8 -154.5520393685 3.61e-07
|
||
|
9 -154.5520393693 4.54e-08
|
||
|
10 -154.5520393692 5.39e-09
|
||
|
11 -154.5520393694 5.26e-10 Convergence criterion met
|
||
|
---------------------------------------
|
||
|
SCF time: CPU 29.86s wall 30.00s
|
||
|
<S^2> = 2.004308023
|
||
|
SCF energy in the final basis set = -154.5520393694
|
||
|
Total energy in the final basis set = -154.5520393694
|
||
|
|
||
|
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 0.017879 0.001522
|
||
|
2 0 20 0.004322 0.000952
|
||
|
3 0 20 0.002742 0.001350
|
||
|
4 1 19 0.001280 0.000690
|
||
|
5 9 11 0.001927 0.001049
|
||
|
6 14 6 0.000402 0.000240
|
||
|
7 16 4 0.000081 0.000042
|
||
|
8 18 2 0.000019 0.000006
|
||
|
9 20 0 0.000009 0.000001 Roots Converged
|
||
|
---------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------
|
||
|
SF-DFT Excitation Energies
|
||
|
(The first "excited" state might be the ground state)
|
||
|
---------------------------------------------------
|
||
|
|
||
|
Excited state 1: excitation energy (eV) = -1.9337
|
||
|
Total energy for state 1: -154.62310192 au
|
||
|
<S**2> : 0.0281
|
||
|
S( 1) --> S( 2) amplitude = -0.1712 alpha
|
||
|
S( 2) --> S( 1) amplitude = 0.9676 alpha
|
||
|
|
||
|
Excited state 2: excitation energy (eV) = -0.4566
|
||
|
Total energy for state 2: -154.56881791 au
|
||
|
<S**2> : 2.0115
|
||
|
S( 1) --> S( 1) amplitude = 0.6967 alpha
|
||
|
S( 2) --> S( 2) amplitude = -0.6814 alpha
|
||
|
S( 2) --> V( 12) amplitude = -0.1851 alpha
|
||
|
|
||
|
Excited state 3: excitation energy (eV) = 0.9015
|
||
|
Total energy for state 3: -154.51891075 au
|
||
|
<S**2> : 0.0135
|
||
|
S( 1) --> S( 1) amplitude = 0.7007 alpha
|
||
|
S( 2) --> S( 2) amplitude = 0.6978 alpha
|
||
|
|
||
|
Excited state 4: excitation energy (eV) = 2.4444
|
||
|
Total energy for state 4: -154.46220915 au
|
||
|
<S**2> : 0.0388
|
||
|
S( 1) --> S( 2) amplitude = 0.9442 alpha
|
||
|
S( 1) --> V( 12) amplitude = 0.2265 alpha
|
||
|
S( 2) --> S( 1) amplitude = 0.2021 alpha
|
||
|
|
||
|
Excited state 5: excitation energy (eV) = 3.4841
|
||
|
Total energy for state 5: -154.42400083 au
|
||
|
<S**2> : 1.0073
|
||
|
S( 2) --> V( 1) amplitude = 0.9664 alpha
|
||
|
S( 2) --> V( 7) amplitude = 0.2191 alpha
|
||
|
|
||
|
Excited state 6: excitation energy (eV) = 3.4856
|
||
|
Total energy for state 6: -154.42394466 au
|
||
|
<S**2> : 1.0134
|
||
|
D( 13) --> S( 1) amplitude = 0.7296
|
||
|
S( 2) --> V( 2) amplitude = -0.6175 alpha
|
||
|
S( 2) --> V( 18) amplitude = -0.1919 alpha
|
||
|
|
||
|
Excited state 7: excitation energy (eV) = 3.6541
|
||
|
Total energy for state 7: -154.41775349 au
|
||
|
<S**2> : 1.0099
|
||
|
D( 13) --> S( 1) amplitude = 0.6525
|
||
|
S( 2) --> V( 2) amplitude = 0.7264 alpha
|
||
|
|
||
|
Excited state 8: excitation energy (eV) = 3.7873
|
||
|
Total energy for state 8: -154.41286039 au
|
||
|
<S**2> : 1.0068
|
||
|
D( 12) --> S( 1) amplitude = -0.6019
|
||
|
S( 2) --> V( 9) amplitude = 0.6294 alpha
|
||
|
S( 2) --> V( 16) amplitude = 0.4617 alpha
|
||
|
|
||
|
Excited state 9: excitation energy (eV) = 3.8074
|
||
|
Total energy for state 9: -154.41211820 au
|
||
|
<S**2> : 1.0081
|
||
|
S( 2) --> V( 3) amplitude = 0.9836 alpha
|
||
|
|
||
|
Excited state 10: excitation energy (eV) = 4.0862
|
||
|
Total energy for state 10: -154.40187385 au
|
||
|
<S**2> : 1.0057
|
||
|
S( 2) --> V( 5) amplitude = 0.9904 alpha
|
||
|
|
||
|
Excited state 11: excitation energy (eV) = 4.5256
|
||
|
Total energy for state 11: -154.38572726 au
|
||
|
<S**2> : 1.0064
|
||
|
S( 2) --> V( 1) amplitude = -0.2213 alpha
|
||
|
S( 2) --> V( 6) amplitude = 0.2931 alpha
|
||
|
S( 2) --> V( 7) amplitude = 0.9208 alpha
|
||
|
|
||
|
Excited state 12: excitation energy (eV) = 4.6034
|
||
|
Total energy for state 12: -154.38286867 au
|
||
|
<S**2> : 1.0092
|
||
|
S( 2) --> V( 4) amplitude = 0.9693 alpha
|
||
|
|
||
|
Excited state 13: excitation energy (eV) = 4.9089
|
||
|
Total energy for state 13: -154.37164147 au
|
||
|
<S**2> : 1.0066
|
||
|
S( 2) --> V( 6) amplitude = 0.9504 alpha
|
||
|
S( 2) --> V( 7) amplitude = -0.3034 alpha
|
||
|
|
||
|
Excited state 14: excitation energy (eV) = 5.3170
|
||
|
Total energy for state 14: -154.35664445 au
|
||
|
<S**2> : 1.0087
|
||
|
S( 2) --> V( 2) amplitude = -0.2411 alpha
|
||
|
S( 2) --> V( 10) amplitude = 0.8573 alpha
|
||
|
S( 2) --> V( 18) amplitude = 0.4024 alpha
|
||
|
|
||
|
Excited state 15: excitation energy (eV) = 5.3724
|
||
|
Total energy for state 15: -154.35460799 au
|
||
|
<S**2> : 1.0125
|
||
|
D( 10) --> S( 1) amplitude = -0.5104
|
||
|
D( 13) --> S( 2) amplitude = -0.8226
|
||
|
D( 13) --> V( 12) amplitude = -0.2025
|
||
|
|
||
|
Excited state 16: excitation energy (eV) = 5.3808
|
||
|
Total energy for state 16: -154.35429934 au
|
||
|
<S**2> : 1.0295
|
||
|
D( 11) --> S( 1) amplitude = -0.9721
|
||
|
|
||
|
Excited state 17: excitation energy (eV) = 5.4480
|
||
|
Total energy for state 17: -154.35182852 au
|
||
|
<S**2> : 1.0012
|
||
|
S( 2) --> V( 8) amplitude = 0.9858 alpha
|
||
|
|
||
|
Excited state 18: excitation energy (eV) = 5.6752
|
||
|
Total energy for state 18: -154.34347860 au
|
||
|
<S**2> : 1.0038
|
||
|
S( 2) --> S( 2) amplitude = -0.2182 alpha
|
||
|
S( 2) --> V( 12) amplitude = 0.9675 alpha
|
||
|
|
||
|
Excited state 19: excitation energy (eV) = 5.7319
|
||
|
Total energy for state 19: -154.34139643 au
|
||
|
<S**2> : 1.0038
|
||
|
D( 12) --> S( 1) amplitude = 0.6728
|
||
|
S( 1) --> V( 5) amplitude = -0.2794 alpha
|
||
|
S( 2) --> V( 9) amplitude = 0.6719 alpha
|
||
|
|
||
|
Excited state 20: excitation energy (eV) = 5.7459
|
||
|
Total energy for state 20: -154.34088089 au
|
||
|
<S**2> : 1.0106
|
||
|
S( 1) --> V( 1) amplitude = 0.9545 alpha
|
||
|
S( 1) --> V( 7) amplitude = 0.2339 alpha
|
||
|
|
||
|
---------------------------------------------------
|
||
|
SETman timing summary (seconds)
|
||
|
CPU time 4.22s
|
||
|
System time 0.00s
|
||
|
Wall time 5.46s
|
||
|
|
||
|
--------------------------------------------------------------
|
||
|
Orbital Energies (a.u.) and Symmetries
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Alpha MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-10.568 -10.568 -10.568 -10.567 -0.993 -0.781 -0.705 -0.605
|
||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
-0.600 -0.470 -0.467 -0.459 -0.386 -0.274 -0.190
|
||
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
-- Virtual --
|
||
|
0.032 0.039 0.040 0.054 0.079 0.093 0.093 0.109
|
||
|
4 B3u 4 B2u 5 Ag 3 B1g 1 Au 6 Ag 2 B1u 5 B3u
|
||
|
0.116 0.119 0.122 0.138 0.168 0.179 0.190 0.205
|
||
|
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 2 Au 6 B3u 6 B2u
|
||
|
0.207 0.231 0.240 0.294 0.297 0.311 0.370 0.373
|
||
|
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
|
||
|
0.616 0.636 0.708 0.712 0.721 0.729 0.747 0.787
|
||
|
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
|
||
|
0.808 0.874 0.886 0.909 0.960 0.983 1.048 1.060
|
||
|
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
||
|
1.103 1.222 1.254 1.317 1.317 1.392 1.539 1.599
|
||
|
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
|
||
|
1.654 1.658 1.767 1.923 2.038 2.040 2.102 2.266
|
||
|
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||
|
2.315 2.402 2.450 2.492 2.565 2.658 2.742 2.928
|
||
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||
|
3.040
|
||
|
15 B1g
|
||
|
|
||
|
Beta MOs, Unrestricted
|
||
|
-- Occupied --
|
||
|
-10.565 -10.565 -10.564 -10.564 -0.970 -0.756 -0.683 -0.591
|
||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
-0.587 -0.459 -0.447 -0.376 -0.373
|
||
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
-- Virtual --
|
||
|
-0.076 -0.013 0.031 0.033 0.037 0.060 0.062 0.080
|
||
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
0.093 0.104 0.106 0.110 0.120 0.123 0.170 0.171
|
||
|
7 Ag 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 6 B3u 4 B1g
|
||
|
0.173 0.215 0.216 0.216 0.247 0.287 0.306 0.321
|
||
|
6 B2u 2 Au 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u
|
||
|
0.386 0.386 0.623 0.652 0.716 0.734 0.748 0.754
|
||
|
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
||
|
0.782 0.815 0.823 0.888 0.901 0.925 0.979 0.999
|
||
|
3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
||
|
1.059 1.081 1.122 1.244 1.271 1.331 1.361 1.444
|
||
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||
|
1.589 1.644 1.684 1.688 1.797 1.956 2.077 2.077
|
||
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
||
|
2.134 2.306 2.360 2.444 2.497 2.544 2.608 2.695
|
||
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
||
|
2.791 2.995 3.079
|
||
|
15 B2u 14 B1g 15 B1g
|
||
|
--------------------------------------------------------------
|
||
|
|
||
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
||
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
--------------------------------------------------------
|
||
|
1 C -0.219349 0.527523
|
||
|
2 C -0.219349 0.527523
|
||
|
3 C -0.219349 0.527523
|
||
|
4 C -0.219349 0.527523
|
||
|
5 H 0.219349 -0.027523
|
||
|
6 H 0.219349 -0.027523
|
||
|
7 H 0.219349 -0.027523
|
||
|
8 H 0.219349 -0.027523
|
||
|
--------------------------------------------------------
|
||
|
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 -20.8431 XY 0.0000 YY -22.7407
|
||
|
XZ -0.0000 YZ 0.0000 ZZ -27.7743
|
||
|
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 -135.6734 XXXY 0.0000 XXYY -33.2603
|
||
|
XYYY 0.0000 YYYY -118.4216 XXXZ -0.0000
|
||
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
XXZZ -33.5454 XYZZ -0.0000 YYZZ -31.0056
|
||
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.7736
|
||
|
-----------------------------------------------------------------
|
||
|
Archival summary:
|
||
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb109:58:202021MonFeb109:58:202021\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: 35.63s(wall), 34.19s(cpu)
|
||
|
Mon Feb 1 09:58:20 2021
|
||
|
|
||
|
*************************************************************
|
||
|
* *
|
||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
* *
|
||
|
*************************************************************
|
||
|
|
||
|
|