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CBD/SF-CIS/AVQZ/CBD_sf_cis_avqz.log
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Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp
qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/
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 Fri Jan 29 13:05:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39930//
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
SCF_GUESS
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 1534 shell pairs
There are 8094 function pairs ( 9178 Cartesian)
Smallest overlap matrix eigenvalue = 5.52E-04
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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 -150.8513121821 2.87e-03
2 -152.0734262071 3.67e-03
3 -152.3052410004 1.02e-03
4 -152.3246275753 3.76e-04
5 -152.3292850296 1.69e-04
6 -152.3314260829 1.88e-04
7 -152.3288845629 1.22e-04
8 -152.3279021043 2.74e-05
9 -152.3279519527 1.66e-05
10 -152.3279766103 1.21e-05
11 -152.3280009246 7.94e-06
12 -152.3280142521 5.61e-06
13 -152.3280238058 2.96e-06
14 -152.3280266327 1.31e-06
15 -152.3280269797 9.14e-07
16 -152.3280271749 4.15e-07
17 -152.3280272138 1.29e-07
18 -152.3280272157 5.06e-08
19 -152.3280272160 1.89e-08
20 -152.3280272160 9.12e-09
21 -152.3280272160 3.84e-09
22 -152.3280272160 1.07e-09
23 -152.3280272160 2.86e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 7.70s wall 8.00s
<S^2> = 2.020313538
SCF energy in the final basis set = -152.3280272160
Total energy in the final basis set = -152.3280272160
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.492 -11.492 -11.492 -11.492 -0.859 -0.833 -0.793 -0.765
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.428 -0.407 -0.379 -0.353 -0.349 -0.329 -0.292
3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag
-- Virtual --
-0.115 -0.096 -0.085 -0.047 -0.023 0.018 0.039 0.040
1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g
0.052 0.071 0.079 0.086 0.103 0.111 0.133 0.133
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 2 B2g 7 Ag
0.133 0.138 0.142 0.150 0.159 0.188 0.198 0.206
2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.216 0.217 0.271 0.285 0.298 0.329 0.337 0.337
8 B2u 8 B1g 9 B3u 9 B2u 3 B1u 9 B1g 3 B3g 3 B2g
0.370 0.385 0.389 0.405 0.410 0.419 0.452 0.452
4 B1u 10 Ag 10 B2u 3 Au 10 B3u 11 Ag 11 B2u 11 B3u
0.454 0.462 0.467 0.481 0.482 0.495 0.513 0.518
5 B1u 12 Ag 10 B1g 11 B1g 4 B2g 4 B3g 12 B2u 12 B3u
0.531 0.591 0.603 0.615 0.622 0.624 0.655 0.655
13 Ag 5 B2g 14 Ag 13 B2u 4 Au 5 B3g 13 B3u 12 B1g
0.663 0.711 0.718 0.730 0.738 0.756 0.765 0.769
5 Au 13 B1g 14 B3u 6 B1u 14 B2u 15 Ag 6 B2g 14 B1g
0.802 0.849 0.889 0.905 0.921 0.922 0.977 0.988
6 B3g 16 Ag 15 B2u 15 B3u 6 Au 17 Ag 16 B3u 16 B2u
1.024 1.155 1.165 1.178 1.182 1.273 1.338 1.469
15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 17 B1g 18 B2u
1.594 1.625 1.636 1.642 1.643 1.646 1.649 1.672
18 B1g 7 B1u 19 Ag 7 B3g 19 B3u 8 B1u 7 B2g 7 Au
1.696 1.708 1.724 1.728 1.733 1.750 1.778 1.780
19 B2u 8 B3g 19 B1g 8 B2g 20 Ag 8 Au 20 B1g 20 B3u
1.807 1.816 1.831 1.832 1.843 1.862 1.866 1.869
20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 21 B2u 22 Ag
1.879 1.928 1.949 1.955 1.958 1.983 1.984 1.987
21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 23 Ag 23 B3u
2.121
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.484 -11.484 -11.484 -11.484 -0.808 -0.779 -0.749 -0.718
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.423 -0.398 -0.378 -0.340 -0.284
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.074 -0.037 -0.015 -0.014 0.018 0.019 0.033 0.039
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 4 B1g
0.045 0.063 0.063 0.075 0.083 0.088 0.107 0.134
5 B2u 1 Au 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
0.142 0.143 0.145 0.159 0.160 0.160 0.178 0.190
7 B2u 7 B3u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.202 0.213 0.220 0.220 0.279 0.288 0.309 0.334
9 Ag 8 B3u 8 B1g 8 B2u 9 B3u 9 B2u 3 B1u 9 B1g
0.342 0.345 0.387 0.391 0.392 0.409 0.413 0.421
3 B3g 3 B2g 10 Ag 10 B2u 4 B1u 3 Au 10 B3u 11 Ag
0.455 0.455 0.469 0.473 0.474 0.484 0.505 0.511
11 B2u 11 B3u 10 B1g 12 Ag 5 B1u 11 B1g 4 B2g 4 B3g
0.521 0.527 0.539 0.607 0.610 0.617 0.636 0.637
12 B2u 12 B3u 13 Ag 14 Ag 5 B2g 13 B2u 4 Au 5 B3g
0.659 0.662 0.686 0.718 0.731 0.748 0.759 0.775
13 B3u 12 B1g 5 Au 13 B1g 14 B3u 14 B2u 15 Ag 14 B1g
0.782 0.817 0.848 0.861 0.890 0.917 0.928 0.961
6 B1u 6 B2g 6 B3g 16 Ag 15 B2u 15 B3u 17 Ag 6 Au
0.983 0.994 1.028 1.161 1.169 1.184 1.190 1.281
16 B3u 16 B2u 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u
1.344 1.481 1.601 1.655 1.667 1.669 1.672 1.676
17 B1g 18 B2u 18 B1g 7 B1u 19 B3u 19 Ag 7 B3g 8 B1u
1.678 1.701 1.716 1.734 1.736 1.742 1.755 1.775
7 B2g 7 Au 19 B2u 8 B3g 20 Ag 19 B1g 8 B2g 8 Au
1.786 1.793 1.810 1.820 1.835 1.836 1.845 1.866
20 B3u 20 B1g 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au
1.870 1.871 1.882 1.931 1.955 1.959 1.971 1.987
21 B2u 22 Ag 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u
1.989 1.995 2.125
23 Ag 23 B3u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.069033 0.474537
2 C -0.069033 0.474537
3 C -0.069033 0.474537
4 C -0.069033 0.474537
5 H 0.069033 0.025463
6 H 0.069033 0.025463
7 H 0.069033 0.025463
8 H 0.069033 0.025463
--------------------------------------------------------
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 -34.6870 XY -0.0000 YY -33.2668
XZ 0.0000 YZ -0.0000 ZZ -33.0638
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 -718.4080 XXXY -0.0000 XXYY -185.8731
XYYY -0.0000 YYYY -565.5307 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -132.7808 XYZZ 0.0000 YYZZ -106.7353
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -49.4940
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2913:05:252021FriJan2913:05:252021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.328027\\@
Total job time: 8.46s(wall), 7.84s(cpu)
Fri Jan 29 13:05:25 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp
qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/
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 Fri Jan 29 13:05:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39930//
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
The previous job contains 0 fragments, simply inherited here
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SCF_GUESS = READ
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess MOs from SCF MO coefficient file
-----------------------------------------------------------------------
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
Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual).
Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397:
Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting.
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 23.3280604036 3.68e-02
2 -90.4736055879 1.91e-02
3 -105.4604309854 1.38e-02
4 -118.9155891900 1.17e-02
5 -120.7127915282 1.09e-02
6 -123.2635657792 9.57e-03
7 -126.2535860684 9.13e-03
8 -126.1908695608 9.11e-03
9 -126.9104242856 9.12e-03
10 -129.6679722665 8.80e-03
11 -130.1411609630 8.62e-03
12 -131.6546194182 8.05e-03
13 -131.7534275709 8.06e-03
14 -131.8724111375 8.01e-03
15 -131.8658178727 8.01e-03
16 -131.8884364100 8.00e-03
17 -148.4466996674 3.76e-03
18 -150.0991250871 2.67e-03
19 -152.3178537149 5.90e-04
20 -152.4486483776 2.51e-04
21 -152.5100912831 1.97e-04
22 -152.5600679380 1.79e-04
23 -152.6045608543 1.49e-04
24 -152.6403937723 6.75e-05
25 -152.6429775340 2.16e-05
26 -152.6434989176 1.10e-05
27 -152.6436547751 1.05e-05
28 -152.6438583243 4.59e-06
29 -152.6439236622 3.65e-06
30 -152.6439418850 2.70e-06
31 -152.6439663839 1.29e-06
32 -152.6439728557 3.32e-07
33 -152.6439729587 1.50e-07
34 -152.6439729736 9.82e-08
35 -152.6439729845 1.79e-08
36 -152.6439729849 5.50e-09
37 -152.6439729849 3.60e-09
38 -152.6439729849 1.28e-09
39 -152.6439729849 1.81e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2330.86s wall 2331.00s
<S^2> = 6.225372817
SCF energy in the final basis set = -152.6439729849
Total energy in the final basis set = -152.6439729849
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 10 0.005991 0.001034
2 0 10 0.007227 0.001388
3 0 10 0.003368 0.000624
4 0 10 0.004026 0.000625
5 0 10 0.004231 0.000912
6 0 10 0.001450 0.000317
7 0 10 0.000611 0.000181
8 2 8 0.000357 0.000106
9 5 5 0.001508 0.001114
10 5 5 0.000358 0.000278
11 4 6 0.000506 0.000433
12 6 4 0.000130 0.000116
13 8 2 0.000020 0.000016
14 9 1 0.000005 0.000002
15 10 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.3622
Total energy for state 1: -152.65728458 au
<S**2> : 5.4812
D( 12) --> V( 12) amplitude = -0.2937
S( 1) --> S( 2) amplitude = 0.3957 alpha
S( 2) --> S( 1) amplitude = 0.8098 alpha
Excited state 2: excitation energy (eV) = 0.1567
Total energy for state 2: -152.63821503 au
<S**2> : 4.3029
D( 9) --> V( 8) amplitude = 0.2490
D( 9) --> V( 21) amplitude = 0.3031
D( 10) --> V( 13) amplitude = -0.2113
D( 10) --> V( 25) amplitude = -0.3369
D( 11) --> V( 1) amplitude = 0.3902
D( 11) --> V( 14) amplitude = -0.2998
D( 11) --> V( 61) amplitude = -0.1569
D( 13) --> V( 6) amplitude = 0.3562
D( 13) --> V( 18) amplitude = -0.3324
S( 2) --> V( 7) amplitude = 0.1984 alpha
Excited state 3: excitation energy (eV) = 0.1663
Total energy for state 3: -152.63786004 au
<S**2> : 4.2841
D( 9) --> V( 13) amplitude = -0.2037
D( 9) --> V( 25) amplitude = -0.3261
D( 10) --> V( 8) amplitude = 0.2658
D( 10) --> V( 21) amplitude = 0.3215
D( 11) --> V( 6) amplitude = 0.3448
D( 11) --> V( 18) amplitude = -0.3234
D( 13) --> V( 1) amplitude = 0.4156
D( 13) --> V( 14) amplitude = -0.3165
D( 13) --> V( 61) amplitude = -0.1636
Excited state 4: excitation energy (eV) = 0.1890
Total energy for state 4: -152.63702683 au
<S**2> : 10.1452
D( 9) --> V( 1) amplitude = -0.3409
D( 9) --> V( 14) amplitude = 0.2673
D( 10) --> V( 6) amplitude = -0.3155
D( 10) --> V( 18) amplitude = 0.2988
D( 11) --> V( 8) amplitude = -0.2732
D( 11) --> V( 21) amplitude = -0.3283
D( 12) --> V( 7) amplitude = 0.1872
D( 13) --> V( 13) amplitude = 0.2292
D( 13) --> V( 25) amplitude = 0.3617
Excited state 5: excitation energy (eV) = 0.2100
Total energy for state 5: -152.63625386 au
<S**2> : 4.3076
D( 9) --> V( 6) amplitude = -0.3069
D( 9) --> V( 18) amplitude = 0.2922
D( 10) --> V( 1) amplitude = -0.3696
D( 10) --> V( 14) amplitude = 0.2871
D( 10) --> V( 61) amplitude = 0.1530
D( 11) --> V( 13) amplitude = 0.2250
D( 11) --> V( 25) amplitude = 0.3565
D( 13) --> V( 8) amplitude = -0.2932
D( 13) --> V( 21) amplitude = -0.3500
S( 1) --> V( 7) amplitude = 0.1814 alpha
Excited state 6: excitation energy (eV) = 1.1518
Total energy for state 6: -152.60164460 au
<S**2> : 5.4358
S( 1) --> S( 1) amplitude = 0.6338 alpha
S( 2) --> S( 2) amplitude = 0.7033 alpha
Excited state 7: excitation energy (eV) = 1.1657
Total energy for state 7: -152.60113382 au
<S**2> : 5.1646
D( 9) --> S( 2) amplitude = 0.3945
D( 10) --> V( 12) amplitude = -0.3845
D( 10) --> V( 17) amplitude = -0.1722
D( 13) --> S( 1) amplitude = -0.7213
Excited state 8: excitation energy (eV) = 1.3693
Total energy for state 8: -152.59365388 au
<S**2> : 5.1756
D( 9) --> V( 12) amplitude = 0.3822
D( 9) --> V( 17) amplitude = 0.1711
D( 10) --> S( 2) amplitude = -0.4581
D( 11) --> S( 1) amplitude = 0.6844
Excited state 9: excitation energy (eV) = 1.6857
Total energy for state 9: -152.58202382 au
<S**2> : 4.6259
D( 9) --> S( 2) amplitude = -0.2057
D( 9) --> V( 23) amplitude = 0.2256
D( 10) --> V( 26) amplitude = -0.2256
D( 11) --> V( 7) amplitude = 0.4145
D( 12) --> V( 8) amplitude = -0.1669
D( 12) --> V( 21) amplitude = -0.1838
D( 13) --> V( 9) amplitude = -0.1825
D( 13) --> V( 15) amplitude = 0.3298
S( 1) --> V( 25) amplitude = 0.2016 alpha
S( 2) --> V( 1) amplitude = 0.4003 alpha
S( 2) --> V( 14) amplitude = -0.2359 alpha
Excited state 10: excitation energy (eV) = 1.7653
Total energy for state 10: -152.57909924 au
<S**2> : 4.6053
D( 9) --> V( 26) amplitude = -0.2414
D( 10) --> S( 2) amplitude = -0.2054
D( 10) --> V( 23) amplitude = 0.2681
D( 11) --> V( 9) amplitude = -0.1996
D( 11) --> V( 15) amplitude = 0.3419
D( 12) --> V( 25) amplitude = 0.1658
D( 13) --> V( 2) amplitude = 0.1593
D( 13) --> V( 7) amplitude = 0.4880
S( 1) --> V( 8) amplitude = -0.1562 alpha
S( 1) --> V( 21) amplitude = -0.1700 alpha
S( 2) --> V( 6) amplitude = 0.2432 alpha
S( 2) --> V( 18) amplitude = -0.1937 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 6602.47s
System time 0.00s
Wall time 6618.76s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.396 -11.396 -11.396 -11.396 -0.866 -0.841 -0.812 -0.791
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.486 -0.470 -0.452 -0.444 -0.439 -0.382 -0.327
1 B1u 1 B2g 1 B3g 3 Ag 1 Au 3 B3u 3 B2u
-- Virtual --
-0.115 -0.035 0.016 0.020 0.022 0.040 0.041 0.056
3 B1g 4 Ag 4 B3u 5 Ag 4 B2u 4 B1g 5 B3u 5 B2u
0.078 0.090 0.094 0.096 0.096 0.097 0.098 0.100
2 B1u 6 Ag 6 B3u 6 B2u 2 B3g 2 B2g 5 B1g 7 Ag
0.104 0.110 0.112 0.117 0.126 0.146 0.164 0.168
7 B3u 7 B2u 6 B1g 2 Au 8 Ag 7 B1g 9 Ag 8 B3u
0.176 0.181 0.210 0.217 0.225 0.238 0.239 0.243
8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
0.243 0.256 0.258 0.259 0.279 0.284 0.289 0.292
9 B1g 10 Ag 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g
0.292 0.294 0.298 0.299 0.300 0.300 0.316 0.323
3 Au 4 B3g 5 B1u 4 B2g 12 B2u 12 Ag 12 B3u 11 B1g
0.336 0.345 0.381 0.396 0.399 0.399 0.400 0.405
13 Ag 4 Au 5 Au 14 Ag 5 B3g 5 B2g 12 B1g 13 B2u
0.407 0.408 0.426 0.431 0.449 0.463 0.475 0.477
6 B1u 13 B3u 13 B1g 14 B3u 6 B2g 6 B3g 15 Ag 14 B2u
0.491 0.563 0.565 0.568 0.583 0.588 0.615 0.616
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u
0.616 0.632 0.636 0.643 0.646 0.653 0.666 0.668
16 B2u 16 B1g 6 Au 7 B1u 17 B2u 8 B1u 17 B3u 19 Ag
0.677 0.692 0.692 0.693 0.698 0.702 0.705 0.709
18 B2u 7 B3g 7 B2g 19 B2u 18 B3u 9 B1u 17 B1g 20 Ag
0.716 0.723 0.724 0.741 0.746 0.765 0.771 0.774
19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
0.779 0.789 0.790 0.793 0.800 0.804 0.806 0.811
9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u
0.812 0.818 0.820 0.823 0.842 0.843 0.851 0.859
10 B2g 21 B3u 9 Au 10 B3g 12 B1u 10 Au 24 Ag 22 B3u
0.860 0.872 0.883 0.887 0.889 0.893 0.904 0.909
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
0.911 0.931 0.935 0.943 0.951 0.961 0.967 0.978
23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u
0.981 0.991 1.031 1.032 1.039 1.068 1.071 1.072
25 B3u 23 B1g 11 Au 25 B2u 27 Ag 26 B3u 26 B2u 24 B1g
1.115 1.120 1.128 1.134 1.134 1.162 1.189 1.204
12 Au 28 Ag 13 B2g 25 B1g 14 B1u 27 B2u 27 B3u 13 B3g
1.228 1.268 1.295 1.298 1.298 1.310 1.343 1.344
26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 27 B1g 28 B2u
1.416 1.435 1.440 1.479 1.488 1.491 1.506 1.524
30 Ag 29 B2u 29 B3u 14 Au 28 B1g 15 B1u 30 B2u 30 B3u
1.529 1.549 1.551 1.553 1.583 1.588 1.590 1.597
15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 31 B2u 30 B1g
1.597 1.605 1.624 1.653 1.665 1.672 1.689 1.695
16 B3g 16 B2g 15 Au 31 B1g 32 Ag 16 Au 33 Ag 32 B3u
1.720 1.721 1.761 1.778 1.797 1.799 1.814 1.821
17 B1u 32 B2u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g
1.851 1.853 1.879 1.902 1.915 1.954 1.964 1.980
35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 36 Ag 35 B3u
1.982 1.983 1.990 1.994 2.000 2.010 2.021 2.022
19 B1u 18 B3g 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag
2.041 2.042 2.048 2.059 2.064 2.066 2.071 2.088
38 Ag 36 B3u 37 B3u 20 B1u 37 B2u 35 B1g 19 B2g 38 B3u
2.098 2.114 2.114 2.115 2.122 2.126 2.149 2.165
39 Ag 19 B3g 36 B1g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u
2.176 2.177 2.209 2.223 2.225 2.237 2.251 2.256
20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
2.259 2.267 2.267 2.279 2.281 2.297 2.308 2.311
20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag
2.314 2.322 2.327 2.329 2.332 2.337 2.340 2.353
24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u
2.367 2.374 2.375 2.379 2.381 2.394 2.398 2.411
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 24 B2g 42 B2u 40 B1g
2.417 2.419 2.420 2.436 2.449 2.450 2.456 2.469
44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au 26 B1u 47 Ag
2.473 2.490 2.492 2.494 2.499 2.511 2.519 2.531
25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g 45 B3u 26 B2g
2.532 2.539 2.547 2.551 2.559 2.587 2.596 2.599
43 B1g 45 B2u 46 B3u 24 Au 48 Ag 26 B3g 25 Au 47 B3u
2.627 2.629 2.630 2.639 2.648 2.648 2.657 2.671
26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u
2.681 2.714 2.724 2.730 2.738 2.749 2.788 2.841
45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 29 B1u 28 B2g 50 Ag
2.845 2.849 2.852 2.871 2.892 2.907 2.918 2.936
29 B2g 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 50 B2u
2.944 2.953 2.979 3.053 3.056 3.096 3.114 3.123
49 B1g 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag
3.168 3.171 3.179 3.192 3.202 3.271 3.276 3.282
50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 52 B1g
3.287 3.317 3.321 3.351 3.379 3.412 3.538 3.543
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 54 B2u 53 B1g
3.645 3.684 3.700 3.740 3.977 5.779 5.807 5.813
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.849 5.866 5.900 5.908 5.913 5.928 5.936 5.960
56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g 33 B1u 56 B3u
5.964 5.982 5.998 6.012 6.023 6.032 6.035 6.037
32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B2u 56 B1g 58 B3u
6.055 6.056 6.057 6.090 6.093 6.095 6.098 6.125
32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 60 Ag
6.130 6.133 6.143 6.146 6.158 6.174 6.174 6.177
58 B1g 33 Au 34 B3g 34 B2g 60 B3u 59 B2u 35 B2g 61 Ag
6.197 6.201 6.209 6.228 6.247 6.274 6.295 6.338
59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u
6.352 6.362 6.404 6.413 6.417 6.430 6.435 6.452
35 Au 36 B1u 63 Ag 62 B2u 62 B3u 36 B3g 36 B2g 37 B1u
6.463 6.471 6.475 6.492 6.494 6.497 6.507 6.508
61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g 62 B1g 37 B3g
6.516 6.519 6.523 6.528 6.530 6.545 6.558 6.561
36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag 38 B3g 63 B1g
6.561 6.564 6.571 6.578 6.584 6.592 6.592 6.595
39 B2g 37 Au 38 Au 40 B1u 64 B2u 67 Ag 65 B3u 41 B1u
6.598 6.600 6.601 6.604 6.618 6.619 6.620 6.620
40 B2g 66 B3u 39 B3g 65 B2u 66 B2u 64 B1g 41 B2g 39 Au
6.621 6.650 6.658 6.667 6.670 6.677 6.677 6.685
40 B3g 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u
6.699 6.703 6.713 6.714 6.718 6.728 6.749 6.755
68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au
6.757 6.771 6.772 6.781 6.801 6.816 6.816 6.817
67 B1g 43 B1u 69 B2u 42 Au 70 Ag 68 B1g 70 B2u 43 B2g
6.826 6.869 6.870 6.903 6.915 6.944 6.972 7.027
43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g
7.029 7.148 7.195 7.200 7.227 7.289 7.303 7.336
72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u
7.489 7.759 7.805 7.807 7.842 8.125 8.183 8.192
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
8.195 8.243 8.262 8.269 8.346 8.454 8.466 8.467
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.467 8.478 8.485 8.492 8.535 8.588 8.631 8.638
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u
8.651 8.662 8.669 8.679 8.709 8.710 8.740 8.741
77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 77 B1g 78 B2u
8.793 9.299 9.304 9.313 9.429 21.204 21.335 21.485
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
21.600
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.364 -11.364 -11.364 -11.364 -0.717 -0.687 -0.655 -0.620
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.488 -0.481 -0.472 -0.454 -0.256
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.043 -0.004 0.024 0.033 0.042 0.044 0.048 0.058
4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 5 B2u 4 B1g 1 B2g
0.060 0.067 0.086 0.087 0.092 0.093 0.097 0.128
6 Ag 1 B3g 6 B3u 6 B2u 7 Ag 5 B1g 1 Au 2 B1u
0.130 0.132 0.138 0.142 0.142 0.147 0.150 0.155
7 B3u 8 Ag 6 B1g 2 B2g 7 B1g 9 Ag 2 B3g 8 B3u
0.156 0.160 0.168 0.185 0.200 0.205 0.210 0.228
7 B2u 8 B2u 2 Au 8 B1g 9 B3u 3 B1u 9 B2u 3 B3g
0.232 0.236 0.239 0.241 0.242 0.265 0.273 0.277
3 B2g 10 Ag 10 B2u 4 B1u 10 B3u 9 B1g 11 Ag 10 B1g
0.281 0.285 0.288 0.293 0.296 0.305 0.309 0.312
3 Au 11 B3u 11 B2u 12 B2u 12 Ag 11 B1g 12 B3u 4 B2g
0.314 0.325 0.331 0.371 0.383 0.393 0.404 0.406
4 B3g 5 B1u 13 Ag 4 Au 12 B1g 5 Au 13 B2u 13 B3u
0.411 0.413 0.415 0.418 0.433 0.476 0.500 0.501
5 B3g 5 B2g 13 B1g 14 Ag 14 B3u 14 B2u 6 B1u 15 Ag
0.506 0.506 0.519 0.530 0.533 0.539 0.562 0.568
16 Ag 14 B1g 15 B2u 6 B2g 6 B3g 15 B3u 15 B1g 17 Ag
0.622 0.624 0.629 0.630 0.644 0.647 0.658 0.669
18 Ag 16 B3u 16 B1g 16 B2u 17 B2u 7 B1u 17 B3u 18 B2u
0.678 0.679 0.680 0.683 0.687 0.687 0.689 0.694
8 B1u 6 Au 18 B3u 19 Ag 7 B3g 7 B2g 19 B2u 17 B1g
0.709 0.710 0.718 0.723 0.726 0.730 0.732 0.749
20 Ag 9 B1u 21 Ag 19 B3u 8 B3g 8 B2g 10 B1u 7 Au
0.769 0.781 0.782 0.784 0.788 0.791 0.792 0.795
11 B1u 22 Ag 20 B2u 8 Au 9 B2g 9 B3g 18 B1g 20 B3u
0.801 0.812 0.824 0.829 0.833 0.836 0.842 0.842
23 Ag 21 B2u 21 B3u 24 Ag 10 B2g 9 Au 19 B1g 10 B3g
0.843 0.858 0.867 0.883 0.887 0.897 0.907 0.909
12 B1u 22 B3u 10 Au 20 B1g 21 B1g 11 B2g 25 Ag 22 B2u
0.914 0.915 0.926 0.930 0.935 0.942 0.966 0.973
11 B3g 23 B3u 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g
0.976 0.978 0.989 1.000 1.035 1.040 1.052 1.060
25 B3u 22 B1g 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 26 B2u
1.069 1.076 1.113 1.126 1.143 1.144 1.147 1.158
24 B1g 26 B3u 28 Ag 25 B1g 13 B2g 14 B1u 12 Au 27 B2u
1.184 1.233 1.233 1.291 1.298 1.300 1.304 1.321
27 B3u 26 B1g 13 B3g 13 Au 14 B3g 14 B2g 29 Ag 28 B3u
1.361 1.362 1.402 1.434 1.436 1.475 1.477 1.481
28 B2u 27 B1g 30 Ag 29 B3u 29 B2u 30 B2u 28 B1g 14 Au
1.503 1.545 1.551 1.568 1.577 1.580 1.582 1.590
30 B3u 31 Ag 15 B1u 29 B1g 15 B2g 31 B3u 31 B2u 15 B3g
1.599 1.603 1.623 1.635 1.637 1.645 1.658 1.687
30 B1g 16 B1u 15 Au 16 B2g 16 B3g 31 B1g 32 Ag 33 Ag
1.690 1.717 1.718 1.741 1.758 1.766 1.783 1.788
32 B3u 17 B1u 32 B2u 16 Au 33 B3u 34 Ag 32 B1g 33 B2u
1.812 1.827 1.850 1.858 1.879 1.902 1.933 1.969
17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u
1.969 1.984 1.986 1.986 1.991 1.994 1.997 2.017
36 Ag 34 B1g 35 B3u 18 B3g 35 B2u 18 B2g 19 B1u 37 Ag
2.024 2.025 2.037 2.040 2.049 2.058 2.066 2.071
36 B2u 18 Au 36 B3u 37 B3u 38 Ag 37 B2u 35 B1g 20 B1u
2.082 2.091 2.108 2.117 2.121 2.124 2.127 2.142
19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 40 Ag 19 B3g 21 B1u
2.153 2.193 2.198 2.202 2.250 2.254 2.265 2.266
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 20 B3g 42 Ag 39 B3u
2.269 2.287 2.290 2.291 2.297 2.301 2.311 2.313
19 Au 21 B3g 40 B3u 23 B1u 20 Au 43 Ag 39 B2u 38 B1g
2.315 2.333 2.336 2.342 2.345 2.354 2.357 2.368
22 B2g 44 Ag 40 B2u 24 B1u 41 B3u 45 Ag 42 B3u 22 B3g
2.369 2.377 2.389 2.389 2.391 2.391 2.401 2.402
23 B2g 43 B3u 41 B2u 39 B1g 23 B3g 25 B1u 21 Au 24 B2g
2.410 2.421 2.430 2.435 2.438 2.446 2.452 2.462
42 B2u 46 Ag 40 B1g 43 B2u 44 B3u 24 B3g 41 B1g 26 B1u
2.472 2.475 2.481 2.493 2.504 2.507 2.510 2.526
22 Au 47 Ag 25 B2g 44 B2u 45 B3u 23 Au 27 B1u 42 B1g
2.531 2.536 2.537 2.538 2.539 2.540 2.564 2.580
48 Ag 25 B3g 43 B1g 45 B2u 26 B2g 24 Au 46 B3u 47 B3u
2.588 2.606 2.628 2.637 2.639 2.644 2.656 2.657
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 27 B2g 47 B2u 26 Au
2.668 2.673 2.699 2.705 2.715 2.718 2.730 2.742
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 46 B1g 48 B2u 47 B1g
2.803 2.813 2.836 2.838 2.859 2.869 2.886 2.898
28 B2g 29 B2g 28 B3g 50 Ag 49 B3u 27 Au 51 Ag 49 B2u
2.910 2.915 2.935 2.952 2.955 3.053 3.074 3.075
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
3.133 3.134 3.142 3.165 3.185 3.188 3.217 3.286
52 Ag 29 Au 50 B1g 30 B1u 30 B2g 52 B2u 51 B1g 30 B3g
3.286 3.292 3.305 3.315 3.315 3.333 3.384 3.413
53 Ag 52 B3u 53 B2u 53 B3u 52 B1g 54 Ag 30 Au 54 B3u
3.530 3.534 3.638 3.682 3.701 3.737 3.982 5.846
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.863 5.877 5.879 5.887 5.918 5.938 5.954 5.964
56 Ag 31 B2g 31 B3g 32 B1u 57 Ag 56 B2u 32 B3g 33 B1u
5.975 5.977 5.984 6.006 6.019 6.030 6.058 6.058
31 Au 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B2u 56 B1g
6.058 6.060 6.077 6.081 6.094 6.120 6.126 6.127
58 B3u 59 Ag 32 Au 33 B3g 34 B1u 57 B1g 59 B3u 35 B1u
6.132 6.140 6.149 6.168 6.170 6.178 6.189 6.202
33 B2g 60 Ag 58 B1g 34 B2g 33 Au 34 B3g 60 B3u 59 B2u
6.203 6.209 6.224 6.233 6.243 6.255 6.282 6.301
35 B2g 61 Ag 60 B2u 59 B1g 35 B3g 62 Ag 34 Au 60 B1g
6.320 6.371 6.376 6.408 6.432 6.439 6.449 6.482
61 B2u 61 B3u 35 Au 36 B1u 62 B3u 63 Ag 62 B2u 36 B3g
6.486 6.497 6.505 6.508 6.519 6.521 6.524 6.527
36 B2g 61 B1g 37 B1u 64 Ag 38 B1u 62 B1g 63 B3u 63 B2u
6.529 6.534 6.536 6.544 6.552 6.557 6.558 6.560
37 B2g 36 Au 37 B3g 64 B3u 65 Ag 38 B2g 66 Ag 39 B1u
6.561 6.568 6.570 6.570 6.577 6.577 6.583 6.589
63 B1g 38 B3g 67 Ag 64 B2u 40 B1u 65 B3u 37 Au 39 B2g
6.600 6.601 6.608 6.608 6.619 6.621 6.625 6.626
40 B2g 66 B3u 38 Au 39 B3g 64 B1g 65 B2u 41 B1u 66 B2u
6.628 6.645 6.646 6.650 6.653 6.656 6.680 6.682
39 Au 68 Ag 41 B2g 40 B3g 65 B1g 42 B1u 66 B1g 67 B2u
6.682 6.686 6.690 6.691 6.707 6.708 6.725 6.730
67 B3u 40 Au 68 B3u 42 B2g 69 Ag 41 B3g 68 B2u 69 B3u
6.752 6.760 6.762 6.778 6.782 6.820 6.824 6.824
41 Au 43 B1u 67 B1g 42 B3g 69 B2u 43 B2g 68 B1g 42 Au
6.839 6.841 6.845 6.878 6.878 6.898 6.931 6.981
43 B3g 70 Ag 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B2u
6.981 7.052 7.058 7.165 7.194 7.213 7.241 7.300
71 B3u 72 Ag 70 B1g 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.327 7.352 7.504 7.696 7.741 7.743 7.778 8.074
72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
8.133 8.142 8.145 8.194 8.213 8.220 8.298 8.415
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.428 8.429 8.429 8.440 8.447 8.454 8.498 8.543
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.587 8.602 8.608 8.626 8.633 8.643 8.674 8.674
77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au
8.700 8.705 8.758 9.267 9.273 9.282 9.400 21.226
77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
21.355 21.506 21.620
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.000282 1.425757
2 C -0.000282 1.425757
3 C -0.000282 1.425757
4 C -0.000282 1.425757
5 H 0.000282 -0.925757
6 H 0.000282 -0.925757
7 H 0.000282 -0.925757
8 H 0.000282 -0.925757
--------------------------------------------------------
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 -29.3192 XY 0.0000 YY -30.1003
XZ -0.0000 YZ 0.0000 ZZ -32.5746
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 -637.2489 XXXY 0.0000 XXYY -200.1344
XYYY 0.0000 YYYY -516.8395 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -118.6516 XYZZ -0.0000 YYZZ -97.5645
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1210
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2915:34:382021FriJan2915:34:382021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.643973\\@
Total job time: 8953.46s(wall), 8935.84s(cpu)
Fri Jan 29 15:34:38 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
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