input and ouput
This commit is contained in:
parent
f0dbe0dc68
commit
0c24f2fb95
@ -420,3 +420,4 @@ $end
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6 6 0 1.264e-03 1.920e-03 -0.0062 n n
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7 8 0 4.378e-04 6.569e-04 -0.0062 n n
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8 10 0 1.594e-04 2.338e-04 -0.0062 n n
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9 4 0 6.929e-05 1.058e-04 -0.0062 n n Subspace collapsed.
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@ -1,31 +0,0 @@
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$comment
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SF-CIS
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$end
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||||
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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||||
H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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@ -1,520 +0,0 @@
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Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp
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qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/
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||||
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)
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||||
DOI: 10.1080/00268976.2014.952696
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||||
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||||
Q-Chem 5.2.1 for Intel X86 EM64T Linux
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||||
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||||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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||||
http://arma.sourceforge.net/
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||||
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Q-Chem begins on Sat Jan 23 18:53:31 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21657//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-CIS
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.1272444610 2.75e-02
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2 -153.5858978634 1.86e-03
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3 -153.6286839832 4.87e-04
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4 -153.6322968723 1.29e-04
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5 -153.6324879949 4.28e-05
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6 -153.6325264889 1.94e-05
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7 -153.6325378066 6.36e-06
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8 -153.6325391740 1.13e-06
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9 -153.6325392124 2.55e-07
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10 -153.6325392141 6.10e-08
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11 -153.6325392203 1.46e-08
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12 -153.6325392165 2.66e-09
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13 -153.6325392186 5.60e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 5.56s wall 6.00s
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<S^2> = 2.017753802
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SCF energy in the final basis set = -153.6325392186
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Total energy in the final basis set = -153.6325392186
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Spin-flip UCIS calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.018273 0.002269
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2 0 20 0.011401 0.001675
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3 0 20 0.004792 0.001012
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4 0 20 0.002257 0.000537
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5 0 20 0.001794 0.000778
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6 5 15 0.001700 0.001090
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7 7 13 0.000734 0.000444
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8 10 10 0.000240 0.000140
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9 17 3 0.000078 0.000047
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10 17 3 0.000025 0.000013
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11 19 1 0.000010 0.000002
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12 20 0 0.000008 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -1.3031
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Total energy for state 1: -153.68042752 au
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<S**2> : 0.0829
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S( 1) --> V( 4) amplitude = -0.2069 alpha
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S( 1) --> V( 17) amplitude = -0.1854 alpha
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S( 2) --> V( 2) amplitude = 0.8823 alpha
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S( 2) --> V( 12) amplitude = 0.3157 alpha
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Excited state 2: excitation energy (eV) = 0.1842
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Total energy for state 2: -153.62577160 au
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<S**2> : 2.0497
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S( 1) --> V( 2) amplitude = 0.6433 alpha
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S( 1) --> V( 12) amplitude = 0.2514 alpha
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S( 2) --> V( 4) amplitude = -0.5744 alpha
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S( 2) --> V( 17) amplitude = -0.4124 alpha
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Excited state 3: excitation energy (eV) = 2.4177
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Total energy for state 3: -153.54369109 au
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<S**2> : 0.0549
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S( 1) --> V( 2) amplitude = 0.6695 alpha
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S( 1) --> V( 12) amplitude = 0.2194 alpha
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S( 2) --> V( 4) amplitude = 0.6261 alpha
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S( 2) --> V( 17) amplitude = 0.3128 alpha
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Excited state 4: excitation energy (eV) = 3.8600
|
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Total energy for state 4: -153.49068554 au
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||||
<S**2> : 1.0225
|
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S( 2) --> S( 1) amplitude = 0.9323 alpha
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S( 2) --> V( 15) amplitude = 0.3327 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.0452
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Total energy for state 5: -153.48388138 au
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<S**2> : 0.0946
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S( 1) --> V( 4) amplitude = -0.7718 alpha
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S( 1) --> V( 17) amplitude = -0.5041 alpha
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S( 2) --> V( 2) amplitude = -0.3356 alpha
|
||||
|
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Excited state 6: excitation energy (eV) = 4.2438
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Total energy for state 6: -153.47658067 au
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||||
<S**2> : 1.0252
|
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S( 2) --> S( 2) amplitude = 0.8414 alpha
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||||
S( 2) --> V( 7) amplitude = -0.3823 alpha
|
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S( 2) --> V( 13) amplitude = 0.1986 alpha
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||||
S( 2) --> V( 20) amplitude = 0.2327 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.3408
|
||||
Total energy for state 7: -153.47301633 au
|
||||
<S**2> : 1.0242
|
||||
S( 2) --> V( 1) amplitude = 0.9056 alpha
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||||
S( 2) --> V( 8) amplitude = -0.3366 alpha
|
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S( 2) --> V( 14) amplitude = 0.1929 alpha
|
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|
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Excited state 8: excitation energy (eV) = 4.8231
|
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Total energy for state 8: -153.45529267 au
|
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<S**2> : 1.0250
|
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D( 11) --> V( 2) amplitude = 0.5754
|
||||
D( 11) --> V( 12) amplitude = 0.2367
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S( 2) --> V( 10) amplitude = 0.4255 alpha
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S( 2) --> V( 22) amplitude = -0.5856 alpha
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S( 2) --> V( 37) amplitude = -0.1859 alpha
|
||||
|
||||
Excited state 9: excitation energy (eV) = 4.9648
|
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Total energy for state 9: -153.45008800 au
|
||||
<S**2> : 1.0215
|
||||
S( 2) --> V( 6) amplitude = 0.9800 alpha
|
||||
|
||||
Excited state 10: excitation energy (eV) = 5.0202
|
||||
Total energy for state 10: -153.44805098 au
|
||||
<S**2> : 1.0477
|
||||
D( 13) --> V( 2) amplitude = 0.8411
|
||||
D( 13) --> V( 12) amplitude = 0.2966
|
||||
S( 2) --> S( 2) amplitude = -0.2804 alpha
|
||||
S( 2) --> V( 20) amplitude = 0.2179 alpha
|
||||
|
||||
Excited state 11: excitation energy (eV) = 5.1017
|
||||
Total energy for state 11: -153.44505501 au
|
||||
<S**2> : 1.0242
|
||||
S( 2) --> V( 3) amplitude = 0.9072 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.3594 alpha
|
||||
|
||||
Excited state 12: excitation energy (eV) = 5.3000
|
||||
Total energy for state 12: -153.43776800 au
|
||||
<S**2> : 1.0234
|
||||
S( 2) --> S( 1) amplitude = -0.1689 alpha
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||||
S( 2) --> V( 9) amplitude = 0.8948 alpha
|
||||
S( 2) --> V( 15) amplitude = 0.2899 alpha
|
||||
S( 2) --> V( 21) amplitude = -0.2006 alpha
|
||||
|
||||
Excited state 13: excitation energy (eV) = 5.7033
|
||||
Total energy for state 13: -153.42294688 au
|
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<S**2> : 1.0232
|
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S( 2) --> V( 5) amplitude = 0.9813 alpha
|
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|
||||
Excited state 14: excitation energy (eV) = 5.7683
|
||||
Total energy for state 14: -153.42055957 au
|
||||
<S**2> : 1.0286
|
||||
D( 13) --> V( 2) amplitude = 0.3331
|
||||
S( 2) --> S( 2) amplitude = 0.3874 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.6627 alpha
|
||||
S( 2) --> V( 20) amplitude = -0.4852 alpha
|
||||
|
||||
Excited state 15: excitation energy (eV) = 6.3775
|
||||
Total energy for state 15: -153.39816880 au
|
||||
<S**2> : 1.0235
|
||||
S( 2) --> V( 1) amplitude = 0.3598 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.8873 alpha
|
||||
S( 2) --> V( 19) amplitude = -0.1735 alpha
|
||||
S( 2) --> V( 24) amplitude = -0.1868 alpha
|
||||
|
||||
Excited state 16: excitation energy (eV) = 6.4176
|
||||
Total energy for state 16: -153.39669826 au
|
||||
<S**2> : 0.9990
|
||||
S( 1) --> V( 4) amplitude = 0.1657 alpha
|
||||
S( 2) --> V( 2) amplitude = -0.3091 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.9281 alpha
|
||||
|
||||
Excited state 17: excitation energy (eV) = 6.5491
|
||||
Total energy for state 17: -153.39186473 au
|
||||
<S**2> : 1.0336
|
||||
D( 12) --> V( 2) amplitude = -0.1822
|
||||
S( 1) --> S( 1) amplitude = 0.8409 alpha
|
||||
S( 1) --> V( 15) amplitude = 0.3188 alpha
|
||||
S( 2) --> V( 3) amplitude = 0.2460 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.2109 alpha
|
||||
|
||||
Excited state 18: excitation energy (eV) = 6.5918
|
||||
Total energy for state 18: -153.39029357 au
|
||||
<S**2> : 1.0144
|
||||
S( 2) --> V( 4) amplitude = 0.5206 alpha
|
||||
S( 2) --> V( 17) amplitude = -0.8272 alpha
|
||||
|
||||
Excited state 19: excitation energy (eV) = 6.7253
|
||||
Total energy for state 19: -153.38538733 au
|
||||
<S**2> : 1.0711
|
||||
D( 12) --> V( 2) amplitude = 0.8567
|
||||
D( 12) --> V( 12) amplitude = 0.3248
|
||||
D( 13) --> V( 22) amplitude = 0.1659
|
||||
S( 1) --> S( 1) amplitude = 0.2467 alpha
|
||||
|
||||
Excited state 20: excitation energy (eV) = 6.8176
|
||||
Total energy for state 20: -153.38199764 au
|
||||
<S**2> : 1.0352
|
||||
D( 10) --> V( 2) amplitude = -0.1607
|
||||
D( 13) --> V( 4) amplitude = -0.2325
|
||||
D( 13) --> V( 17) amplitude = -0.1563
|
||||
S( 1) --> S( 2) amplitude = 0.7352 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.3988 alpha
|
||||
S( 1) --> V( 13) amplitude = 0.1809 alpha
|
||||
S( 1) --> V( 20) amplitude = 0.2131 alpha
|
||||
S( 2) --> V( 14) amplitude = 0.2402 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 33.95s
|
||||
System time 0.00s
|
||||
Wall time 39.39s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||||
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||||
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||||
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||||
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||||
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||||
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||||
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||||
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||||
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||||
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||||
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||||
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||||
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||||
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||||
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||||
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||||
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||||
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||||
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||||
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||||
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||||
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||||
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||||
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||||
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||||
4.434
|
||||
23 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.693 -0.556 -0.534 -0.453 -0.382
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||||
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||||
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||||
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||||
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||||
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||||
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||||
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||||
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||||
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||||
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||||
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||||
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||||
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||||
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||||
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||||
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||||
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||||
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||||
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||||
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||||
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||||
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||||
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||||
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||||
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||||
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||||
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||||
3.601 3.663 4.444
|
||||
23 B3u 23 B2u 23 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C 0.205349 0.579517
|
||||
2 C 0.205349 0.579517
|
||||
3 C 0.205349 0.579517
|
||||
4 C 0.205349 0.579517
|
||||
5 H -0.205349 -0.079517
|
||||
6 H -0.205349 -0.079517
|
||||
7 H -0.205349 -0.079517
|
||||
8 H -0.205349 -0.079517
|
||||
--------------------------------------------------------
|
||||
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 -20.7234 XY 0.0000 YY -22.7866
|
||||
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||||
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 -134.1328 XXXY 0.0000 XXYY -32.2292
|
||||
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
||||
|
||||
Total job time: 45.43s(wall), 39.64s(cpu)
|
||||
Sat Jan 23 18:54:16 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
@ -1,53 +0,0 @@
|
||||
$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
|
||||
|
||||
@@@@@
|
||||
|
||||
$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
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,31 +0,0 @@
|
||||
$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 = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 20
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
@ -1,603 +0,0 @@
|
||||
|
||||
Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp
|
||||
qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/
|
||||
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 Sat Jan 23 18:59:07 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem22095//
|
||||
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 = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 20
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
Requested basis set is aug-cc-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) 1.564971
|
||||
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 4260 shell pairs
|
||||
There are 38516 function pairs ( 51904 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 3.19E-06
|
||||
|
||||
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 -155.1267750153 1.28e-02
|
||||
2 -153.6210268892 8.97e-04
|
||||
3 -153.6647929204 2.42e-04
|
||||
4 -153.6686566249 7.39e-05
|
||||
5 -153.6689149205 2.10e-05
|
||||
6 -153.6689564117 9.43e-06
|
||||
7 -153.6689683010 3.47e-06
|
||||
8 -153.6689701110 7.04e-07
|
||||
9 -153.6689701622 1.57e-07
|
||||
10 -153.6689702021 3.83e-08
|
||||
11 -153.6689702106 1.00e-08
|
||||
12 -153.6689702099 3.62e-09
|
||||
13 -153.6689701811 3.49e-09
|
||||
14 -153.6689702394 3.36e-09
|
||||
15 -153.6689701710 3.31e-09
|
||||
16 -153.6689701526 3.07e-09
|
||||
17 -153.6689701494 3.19e-09
|
||||
18 -153.6689701271 3.50e-09
|
||||
19 -153.6689701865 4.07e-09
|
||||
20 -153.6689702323 1.41e-09
|
||||
21 -153.6689702033 2.04e-09
|
||||
22 -153.6689702594 2.90e-09
|
||||
23 -153.6689702253 1.90e-09
|
||||
24 -153.6689701828 1.20e-09
|
||||
25 -153.6689702167 9.45e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 169.00s wall 170.00s
|
||||
<S^2> = 2.019209591
|
||||
SCF energy in the final basis set = -153.6689702167
|
||||
Total energy in the final basis set = -153.6689702167
|
||||
|
||||
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 0.010529 0.001342
|
||||
2 0 20 0.006629 0.000889
|
||||
3 0 20 0.005850 0.001684
|
||||
4 0 20 0.002077 0.000379
|
||||
5 0 20 0.001882 0.000747
|
||||
6 3 17 0.000588 0.000228
|
||||
7 7 13 0.000493 0.000311
|
||||
8 14 6 0.000183 0.000126
|
||||
9 16 4 0.000054 0.000036
|
||||
10 18 2 0.000016 0.000008
|
||||
11 19 1 0.000009 0.000002
|
||||
12 20 0 0.000007 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-CIS Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -1.2700
|
||||
Total energy for state 1: -153.71564099 au
|
||||
<S**2> : 0.0852
|
||||
S( 1) --> V( 4) amplitude = -0.1776 alpha
|
||||
S( 1) --> V( 16) amplitude = -0.2031 alpha
|
||||
S( 2) --> V( 2) amplitude = 0.8670 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.3403 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 0.2021
|
||||
Total energy for state 2: -153.66154366 au
|
||||
<S**2> : 2.0537
|
||||
S( 1) --> V( 2) amplitude = -0.6307 alpha
|
||||
S( 1) --> V( 11) amplitude = 0.2655 alpha
|
||||
S( 2) --> V( 4) amplitude = 0.5021 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.4838 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 2.4312
|
||||
Total energy for state 3: -153.57962704 au
|
||||
<S**2> : 0.0575
|
||||
S( 1) --> V( 2) amplitude = -0.6588 alpha
|
||||
S( 1) --> V( 11) amplitude = 0.2430 alpha
|
||||
S( 2) --> V( 4) amplitude = -0.5624 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.4104 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.8454
|
||||
Total energy for state 4: -153.52765522 au
|
||||
<S**2> : 1.0238
|
||||
S( 2) --> S( 1) amplitude = 0.9028 alpha
|
||||
S( 2) --> V( 15) amplitude = -0.3938 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.0721
|
||||
Total energy for state 5: -153.51932295 au
|
||||
<S**2> : 0.0985
|
||||
S( 1) --> V( 4) amplitude = -0.6793 alpha
|
||||
S( 1) --> V( 16) amplitude = -0.6058 alpha
|
||||
S( 2) --> V( 2) amplitude = -0.3386 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 4.2411
|
||||
Total energy for state 6: -153.51311145 au
|
||||
<S**2> : 1.0264
|
||||
S( 2) --> S( 2) amplitude = 0.8138 alpha
|
||||
S( 2) --> V( 7) amplitude = -0.4219 alpha
|
||||
S( 2) --> V( 13) amplitude = -0.1751 alpha
|
||||
S( 2) --> V( 20) amplitude = 0.2460 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.3270
|
||||
Total energy for state 7: -153.50995753 au
|
||||
<S**2> : 1.0254
|
||||
S( 2) --> V( 1) amplitude = 0.8753 alpha
|
||||
S( 2) --> V( 8) amplitude = -0.4011 alpha
|
||||
S( 2) --> V( 14) amplitude = -0.1738 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.7557
|
||||
Total energy for state 8: -153.49420091 au
|
||||
<S**2> : 1.0224
|
||||
S( 2) --> V( 5) amplitude = 0.9783 alpha
|
||||
|
||||
Excited state 9: excitation energy (eV) = 4.8285
|
||||
Total energy for state 9: -153.49152687 au
|
||||
<S**2> : 1.0265
|
||||
D( 11) --> V( 2) amplitude = 0.5633
|
||||
D( 11) --> V( 11) amplitude = -0.2455
|
||||
S( 2) --> V( 12) amplitude = 0.3465 alpha
|
||||
S( 2) --> V( 25) amplitude = -0.5839 alpha
|
||||
S( 2) --> V( 40) amplitude = -0.2440 alpha
|
||||
S( 2) --> V( 48) amplitude = 0.1974 alpha
|
||||
|
||||
Excited state 10: excitation energy (eV) = 5.0028
|
||||
Total energy for state 10: -153.48511996 au
|
||||
<S**2> : 1.0496
|
||||
D( 13) --> V( 2) amplitude = 0.8201
|
||||
D( 13) --> V( 11) amplitude = -0.3181
|
||||
S( 2) --> S( 2) amplitude = -0.2906 alpha
|
||||
S( 2) --> V( 20) amplitude = 0.2205 alpha
|
||||
|
||||
Excited state 11: excitation energy (eV) = 5.0707
|
||||
Total energy for state 11: -153.48262504 au
|
||||
<S**2> : 1.0250
|
||||
S( 2) --> V( 3) amplitude = 0.8838 alpha
|
||||
S( 2) --> V( 10) amplitude = -0.4070 alpha
|
||||
|
||||
Excited state 12: excitation energy (eV) = 5.1407
|
||||
Total energy for state 12: -153.48005187 au
|
||||
<S**2> : 1.0242
|
||||
S( 2) --> S( 1) amplitude = 0.2088 alpha
|
||||
S( 2) --> V( 9) amplitude = 0.8808 alpha
|
||||
S( 2) --> V( 15) amplitude = 0.2252 alpha
|
||||
S( 2) --> V( 21) amplitude = 0.2564 alpha
|
||||
S( 2) --> V( 32) amplitude = 0.2069 alpha
|
||||
|
||||
Excited state 13: excitation energy (eV) = 5.4941
|
||||
Total energy for state 13: -153.46706517 au
|
||||
<S**2> : 1.0237
|
||||
S( 2) --> V( 6) amplitude = 0.9754 alpha
|
||||
S( 2) --> V( 26) amplitude = -0.1833 alpha
|
||||
|
||||
Excited state 14: excitation energy (eV) = 5.7016
|
||||
Total energy for state 14: -153.45943925 au
|
||||
<S**2> : 1.0295
|
||||
D( 13) --> V( 2) amplitude = 0.3377
|
||||
S( 2) --> S( 2) amplitude = 0.4283 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.6021 alpha
|
||||
S( 2) --> V( 20) amplitude = -0.4913 alpha
|
||||
S( 2) --> V( 36) amplitude = -0.1711 alpha
|
||||
|
||||
Excited state 15: excitation energy (eV) = 6.0597
|
||||
Total energy for state 15: -153.44628188 au
|
||||
<S**2> : 0.9991
|
||||
S( 2) --> V( 2) amplitude = 0.3440 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.9116 alpha
|
||||
|
||||
Excited state 16: excitation energy (eV) = 6.1465
|
||||
Total energy for state 16: -153.44309078 au
|
||||
<S**2> : 1.0245
|
||||
S( 2) --> V( 1) amplitude = 0.4408 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.8371 alpha
|
||||
S( 2) --> V( 19) amplitude = 0.1727 alpha
|
||||
S( 2) --> V( 23) amplitude = -0.2413 alpha
|
||||
|
||||
Excited state 17: excitation energy (eV) = 6.1593
|
||||
Total energy for state 17: -153.44262037 au
|
||||
<S**2> : 1.0139
|
||||
S( 2) --> V( 4) amplitude = -0.6520 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.7224 alpha
|
||||
|
||||
Excited state 18: excitation energy (eV) = 6.4777
|
||||
Total energy for state 18: -153.43091924 au
|
||||
<S**2> : 1.0382
|
||||
D( 12) --> V( 2) amplitude = -0.2161
|
||||
S( 1) --> S( 1) amplitude = 0.6958 alpha
|
||||
S( 1) --> V( 15) amplitude = -0.3346 alpha
|
||||
S( 2) --> V( 3) amplitude = 0.3408 alpha
|
||||
S( 2) --> V( 10) amplitude = 0.3805 alpha
|
||||
S( 2) --> V( 22) amplitude = -0.1768 alpha
|
||||
|
||||
Excited state 19: excitation energy (eV) = 6.5512
|
||||
Total energy for state 19: -153.42821838 au
|
||||
<S**2> : 1.0257
|
||||
S( 2) --> S( 1) amplitude = 0.3706 alpha
|
||||
S( 2) --> V( 9) amplitude = -0.2737 alpha
|
||||
S( 2) --> V( 15) amplitude = 0.8462 alpha
|
||||
S( 2) --> V( 35) amplitude = 0.1765 alpha
|
||||
|
||||
Excited state 20: excitation energy (eV) = 6.6843
|
||||
Total energy for state 20: -153.42332513 au
|
||||
<S**2> : 1.0685
|
||||
D( 12) --> V( 2) amplitude = 0.7950
|
||||
D( 12) --> V( 11) amplitude = -0.3279
|
||||
S( 1) --> S( 1) amplitude = 0.3596 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 721.75s
|
||||
System time 0.00s
|
||||
Wall time 732.80s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
||||
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
||||
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
||||
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
||||
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
||||
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
||||
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
||||
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
||||
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
||||
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
||||
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
||||
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
||||
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
||||
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
||||
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
||||
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
||||
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
||||
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
||||
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
||||
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
||||
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
||||
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
||||
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
||||
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
||||
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||||
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
||||
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
||||
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
||||
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
||||
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
||||
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
||||
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
||||
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
||||
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
||||
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
||||
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
||||
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
||||
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
||||
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
||||
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||||
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
||||
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||||
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
||||
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
||||
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
||||
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
||||
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
||||
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
||||
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
||||
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
||||
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
||||
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
||||
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
||||
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||||
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
||||
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
||||
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
||||
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||||
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
||||
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||||
7.705 14.797 17.069 17.531 17.566
|
||||
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.692 -0.556 -0.535 -0.452 -0.382
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
||||
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
||||
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
||||
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
||||
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
||||
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
||||
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
||||
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
||||
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
||||
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
||||
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
||||
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
||||
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
||||
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
||||
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
||||
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
||||
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
||||
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
||||
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
||||
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
||||
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
||||
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
||||
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
||||
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
||||
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
||||
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
||||
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
||||
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
||||
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
||||
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
||||
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||||
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
||||
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
||||
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
||||
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
||||
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
||||
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
||||
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
||||
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
||||
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
||||
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
||||
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
||||
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
||||
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
||||
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||||
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
||||
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||||
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
||||
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
||||
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
||||
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
||||
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
||||
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||||
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
||||
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
||||
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
||||
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
||||
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
||||
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||||
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
||||
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||||
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
||||
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||||
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
||||
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.560243 0.559627
|
||||
2 C -0.560243 0.559627
|
||||
3 C -0.560243 0.559627
|
||||
4 C -0.560243 0.559627
|
||||
5 H 0.560243 -0.059627
|
||||
6 H 0.560243 -0.059627
|
||||
7 H 0.560243 -0.059627
|
||||
8 H 0.560243 -0.059627
|
||||
--------------------------------------------------------
|
||||
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 -20.6961 XY -0.0000 YY -22.7421
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.9466
|
||||
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 -133.4626 XXXY -0.0000 XXYY -32.2192
|
||||
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@
|
||||
|
||||
Total job time: 902.76s(wall), 891.26s(cpu)
|
||||
Sat Jan 23 19:14:10 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/SF-CIS-D
|
||||
input file: 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp
|
||||
output file: 6-31+G_d/CBD_sf_cis_d_6_31G_d.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem15263
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem15263
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem15263
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem15263
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem15263/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem15263.0 -- /mnt/beegfs/tmpdir/qchem15263.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem15263
|
||||
Loading…
Reference in New Issue
Block a user