507 lines
26 KiB
Plaintext
507 lines
26 KiB
Plaintext
|
|
Running Job 1 of 1 CBD_sf_td_BHHLYP_avtz.inp
|
|
qchem CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/
|
|
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 Mar 22 14:44:20 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem31823//
|
|
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 0.000000 1.017702 0.000000
|
|
C 1.017702 -0.000000 0.000000
|
|
C -1.017702 0.000000 0.000000
|
|
C -0.000000 -1.017702 0.000000
|
|
H 0.000000 2.092429 0.000000
|
|
H 2.092429 -0.000000 0.000000
|
|
H -0.000000 -2.092429 0.000000
|
|
H -2.092429 0.000000 0.000000
|
|
$end
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = BHHLYP
|
|
BASIS = aug-cc-pVTZ
|
|
SCF_CONVERGENCE = 9
|
|
THRESH = 12
|
|
MAX_SCF_CYCLES = 100
|
|
MAX_CIS_CYCLES = 100
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
CIS_N_ROOTS = 8
|
|
CIS_SINGLETS = TRUE
|
|
CIS_TRIPLETS = TRUE
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 1.0177020000 -0.0000000000 0.0000000000
|
|
2 C 0.0000000000 1.0177020000 -0.0000000000
|
|
3 C -0.0000000000 -1.0177020000 0.0000000000
|
|
4 C -1.0177020000 0.0000000000 -0.0000000000
|
|
5 H 2.0924290000 -0.0000000000 0.0000000000
|
|
6 H 0.0000000000 2.0924290000 -0.0000000000
|
|
7 H -2.0924290000 0.0000000000 -0.0000000000
|
|
8 H -0.0000000000 -2.0924290000 0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D4h NOp = 16
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 99.44981958 hartrees
|
|
There are 15 alpha and 13 beta electrons
|
|
Requested basis set is aug-cc-pVTZ
|
|
There are 92 shells and 276 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) 1.439248
|
|
C ( 3) 1.439248 2.035404
|
|
C ( 4) 2.035404 1.439248 1.439248
|
|
H ( 5) 1.074727 2.326795 2.326795 3.110131
|
|
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
|
|
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
|
|
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
|
|
H ( 7)
|
|
H ( 8) 2.959141
|
|
|
|
A cutoff of 1.0D-12 yielded 4260 shell pairs
|
|
There are 38516 function pairs ( 51904 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 3.12E-06
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000023 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 -155.6908640642 1.24e-02
|
|
2 -154.5818805908 9.99e-04
|
|
3 -154.6004332601 7.77e-04
|
|
4 -154.6241191463 8.59e-05
|
|
5 -154.6244504833 1.11e-05
|
|
6 -154.6244587132 3.91e-06
|
|
7 -154.6244604173 9.05e-07
|
|
8 -154.6244605551 1.09e-07
|
|
9 -154.6244604832 1.75e-08
|
|
10 -154.6244605583 6.44e-09
|
|
11 -154.6244605218 1.98e-09
|
|
12 -154.6244605851 2.07e-09
|
|
13 -154.6244605646 6.04e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 80.97s wall 81.00s
|
|
<S^2> = 2.008535358
|
|
SCF energy in the final basis set = -154.6244605646
|
|
Total energy in the final basis set = -154.6244605646
|
|
|
|
Spin-flip DFT calculation will be performed
|
|
CIS energy converged when residual is below 10e- 6
|
|
NRoots was altered as: 8 --> 10
|
|
---------------------------------------------------
|
|
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
|
---------------------------------------------------
|
|
1 0 10 0.004300 0.000959
|
|
2 0 10 0.000750 0.000099
|
|
3 0 10 0.000166 0.000025
|
|
4 2 8 0.000037 0.000007
|
|
5 6 4 0.000011 0.000004
|
|
6 9 1 0.000005 0.000001
|
|
7 10 0 0.000004 0.000001 Roots Converged
|
|
---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = 0.4955
|
|
Total energy for state 1: -154.60625180 au
|
|
<S**2> : 0.0428
|
|
S( 1) --> S( 1) amplitude = 0.6869 alpha
|
|
S( 2) --> S( 2) amplitude = 0.6869 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 0.5409
|
|
Total energy for state 2: -154.60458177 au
|
|
<S**2> : 2.0195
|
|
S( 1) --> S( 1) amplitude = -0.6928 alpha
|
|
S( 2) --> S( 2) amplitude = 0.6928 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 1.7447
|
|
Total energy for state 3: -154.56034381 au
|
|
<S**2> : 0.0208
|
|
S( 1) --> S( 2) amplitude = 0.6996 alpha
|
|
S( 2) --> S( 1) amplitude = -0.6996 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 1.9269
|
|
Total energy for state 4: -154.55364808 au
|
|
<S**2> : 0.0182
|
|
S( 1) --> S( 2) amplitude = 0.7006 alpha
|
|
S( 2) --> S( 1) amplitude = 0.7006 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 4.6906
|
|
Total energy for state 5: -154.45208508 au
|
|
<S**2> : 1.0110
|
|
S( 2) --> V( 1) amplitude = 0.9650 alpha
|
|
S( 2) --> V( 14) amplitude = 0.2280 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 4.6906
|
|
Total energy for state 6: -154.45208508 au
|
|
<S**2> : 1.0110
|
|
S( 1) --> V( 1) amplitude = 0.9650 alpha
|
|
S( 1) --> V( 14) amplitude = 0.2280 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 5.0203
|
|
Total energy for state 7: -154.43996647 au
|
|
<S**2> : 1.0135
|
|
S( 1) --> V( 2) amplitude = 0.6657 alpha
|
|
S( 1) --> V( 8) amplitude = -0.2046 alpha
|
|
S( 2) --> V( 3) amplitude = 0.6657 alpha
|
|
S( 2) --> V( 9) amplitude = 0.2046 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 5.0649
|
|
Total energy for state 8: -154.43832716 au
|
|
<S**2> : 1.0112
|
|
S( 1) --> V( 2) amplitude = 0.6697 alpha
|
|
S( 1) --> V( 8) amplitude = -0.1908 alpha
|
|
S( 2) --> V( 3) amplitude = -0.6697 alpha
|
|
S( 2) --> V( 9) amplitude = -0.1908 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 5.1649
|
|
Total energy for state 9: -154.43465538 au
|
|
<S**2> : 1.0099
|
|
S( 1) --> V( 3) amplitude = 0.6720 alpha
|
|
S( 1) --> V( 9) amplitude = 0.2026 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6720 alpha
|
|
S( 2) --> V( 8) amplitude = -0.2026 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 5.2046
|
|
Total energy for state 10: -154.43319423 au
|
|
<S**2> : 1.0091
|
|
S( 1) --> V( 3) amplitude = -0.6758 alpha
|
|
S( 1) --> V( 9) amplitude = -0.1888 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6758 alpha
|
|
S( 2) --> V( 8) amplitude = -0.1888 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 303.62s
|
|
System time 0.00s
|
|
Wall time 306.20s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.605 -10.604 -10.604 -10.603 -1.011 -0.752 -0.752 -0.603
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
|
|
-0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233
|
|
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
|
-- Virtual --
|
|
0.011 0.020 0.020 0.037 0.062 0.071 0.075 0.082
|
|
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
|
|
0.085 0.085 0.091 0.091 0.102 0.106 0.114 0.114
|
|
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
|
|
0.134 0.150 0.182 0.182 0.201 0.206 0.206 0.228
|
|
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
|
0.230 0.247 0.267 0.275 0.275 0.283 0.283 0.284
|
|
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
|
|
0.285 0.306 0.338 0.339 0.339 0.343 0.366 0.366
|
|
1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
|
|
0.383 0.401 0.401 0.421 0.421 0.424 0.429 0.435
|
|
10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 A2u 4 B2g
|
|
0.447 0.454 0.458 0.458 0.480 0.500 0.515 0.519
|
|
4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
|
|
0.519 0.541 0.594 0.611 0.611 0.614 0.655 0.663
|
|
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
|
|
0.663 0.665 0.679 0.679 0.711 0.760 0.776 0.776
|
|
15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
|
|
0.792 0.794 0.835 0.844 0.844 0.848 0.848 0.858
|
|
2 B1u 6 A2u 11 B1g 7 Eg 7 Eg 13 A1g 5 A2g 17 Eu
|
|
0.858 0.896 0.904 0.928 0.933 0.933 0.961 0.961
|
|
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
|
|
0.970 1.010 1.010 1.018 1.026 1.044 1.044 1.085
|
|
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
|
|
1.087 1.087 1.095 1.118 1.118 1.153 1.153 1.164
|
|
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g
|
|
1.181 1.181 1.229 1.233 1.280 1.290 1.325 1.325
|
|
21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu
|
|
1.326 1.330 1.404 1.404 1.418 1.420 1.454 1.476
|
|
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
|
|
1.476 1.541 1.577 1.590 1.590 1.598 1.658 1.676
|
|
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
|
|
1.676 1.706 1.719 1.719 1.737 1.743 1.814 1.834
|
|
25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg
|
|
1.834 1.839 1.839 1.854 1.925 1.925 1.934 1.953
|
|
13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 9 B2u
|
|
1.960 2.044 2.064 2.064 2.117 2.117 2.202 2.241
|
|
18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g
|
|
2.241 2.252 2.252 2.435 2.450 2.485 2.553 2.691
|
|
4 A1u 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
|
|
2.691 2.746 2.765 2.919 2.919 2.925 2.934 2.999
|
|
30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
|
3.019 3.024 3.034 3.072 3.072 3.160 3.185 3.185
|
|
13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
|
3.272 3.272 3.314 3.335 3.350 3.365 3.368 3.368
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg
|
|
3.391 3.409 3.409 3.514 3.549 3.549 3.596 3.596
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
|
|
3.603 3.641 3.703 3.712 3.721 3.721 3.730 3.730
|
|
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
|
|
3.741 3.804 3.804 3.835 3.890 3.904 3.968 3.972
|
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
|
3.972 4.024 4.024 4.086 4.086 4.104 4.146 4.150
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
|
|
4.257 4.342 4.342 4.365 4.365 4.407 4.438 4.447
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
|
4.542 4.542 4.582 4.633 4.758 4.758 4.775 4.844
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u
|
|
4.844 4.856 4.914 4.922 4.922 5.146 5.149 5.249
|
|
26 B1g 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g 27 B1g 14 A2g
|
|
5.300 5.300 5.433 5.433 5.555 5.655 5.681 5.681
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
|
5.756 5.984 6.041 6.041 6.210 6.659 6.659 6.895
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
|
7.425 14.433 15.242 16.654 16.654
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.596 -10.596 -10.596 -10.595 -0.982 -0.719 -0.719 -0.594
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.585 -0.454 -0.424 -0.424 -0.360
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.026 -0.026 0.010 0.020 0.020 0.036 0.063 0.074
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
|
0.081 0.085 0.085 0.098 0.098 0.103 0.104 0.106
|
|
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
|
|
0.113 0.113 0.148 0.182 0.182 0.187 0.203 0.212
|
|
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
|
|
0.212 0.231 0.233 0.246 0.267 0.277 0.277 0.285
|
|
8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
|
|
0.288 0.288 0.292 0.307 0.339 0.345 0.345 0.363
|
|
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
|
|
0.372 0.372 0.382 0.406 0.406 0.424 0.424 0.434
|
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g
|
|
0.436 0.438 0.450 0.458 0.459 0.459 0.490 0.497
|
|
7 B1g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
|
|
0.519 0.526 0.526 0.542 0.593 0.611 0.611 0.613
|
|
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
|
0.655 0.664 0.664 0.668 0.691 0.691 0.716 0.776
|
|
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
|
|
0.779 0.779 0.803 0.819 0.847 0.847 0.848 0.849
|
|
16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 11 B1g 5 A2g
|
|
0.852 0.858 0.858 0.898 0.910 0.938 0.942 0.942
|
|
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
|
0.969 0.969 0.974 1.016 1.016 1.019 1.028 1.047
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
|
1.052 1.084 1.089 1.089 1.098 1.134 1.134 1.160
|
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg
|
|
1.160 1.170 1.181 1.181 1.229 1.243 1.282 1.291
|
|
10 Eg 14 B1g 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
|
|
1.329 1.329 1.331 1.340 1.408 1.408 1.421 1.426
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
|
1.462 1.499 1.499 1.542 1.588 1.597 1.597 1.605
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
|
1.672 1.683 1.683 1.707 1.728 1.728 1.743 1.761
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
|
1.824 1.841 1.841 1.849 1.849 1.862 1.935 1.935
|
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 27 Eu 27 Eu
|
|
1.939 1.958 1.967 2.051 2.074 2.074 2.120 2.120
|
|
19 A1g 9 B2u 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
|
2.215 2.240 2.258 2.258 2.265 2.455 2.455 2.485
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
|
2.579 2.702 2.702 2.752 2.769 2.943 2.945 2.949
|
|
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
|
|
2.949 3.012 3.034 3.053 3.055 3.077 3.077 3.169
|
|
15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
|
3.198 3.198 3.290 3.290 3.318 3.336 3.370 3.373
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
|
3.385 3.385 3.407 3.427 3.427 3.522 3.563 3.563
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
|
3.606 3.606 3.612 3.659 3.721 3.724 3.739 3.739
|
|
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg
|
|
3.743 3.743 3.747 3.812 3.812 3.839 3.900 3.907
|
|
35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
|
|
3.987 3.992 3.992 4.025 4.025 4.089 4.089 4.113
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
|
4.168 4.170 4.271 4.343 4.343 4.375 4.375 4.411
|
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
|
4.448 4.461 4.556 4.556 4.588 4.636 4.761 4.761
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
|
4.775 4.845 4.847 4.867 4.921 4.921 4.930 5.149
|
|
15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
|
|
5.159 5.246 5.311 5.311 5.436 5.436 5.556 5.658
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
|
5.682 5.682 5.758 5.996 6.045 6.045 6.211 6.660
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
|
6.660 6.897 7.427 14.441 15.251 16.661 16.661
|
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.515338 0.531216
|
|
2 C -0.515338 0.531216
|
|
3 C -0.515338 0.531216
|
|
4 C -0.515338 0.531216
|
|
5 H 0.515338 -0.031216
|
|
6 H 0.515338 -0.031216
|
|
7 H 0.515338 -0.031216
|
|
8 H 0.515338 -0.031216
|
|
--------------------------------------------------------
|
|
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 -21.7554 XY -0.0000 YY -21.7554
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.2931
|
|
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 -109.9998 XXXY 0.0000 XXYY -45.6191
|
|
XYYY -0.0000 YYYY -109.9998 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -30.7669 XYZZ -0.0000 YYZZ -30.7669
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7709
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:50:482021MonMar2214:50:482021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
|
|
|
Total job time: 388.65s(wall), 385.48s(cpu)
|
|
Mon Mar 22 14:50:48 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|