results SF-TDDFT
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31
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp
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31
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp
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$comment
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SF-B2PLYP
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$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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$rem
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JOBTYPE = sp
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METHOD = B2PLYP
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BASIS = 6-31+G*
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PURECART = 1111
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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293
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log
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293
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log
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@ -0,0 +1,293 @@
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Running Job 1 of 1 CBD_sf_td_B2PLYP_6_31G_d.inp
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qchem CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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||||
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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
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||||
|
||||
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
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||||
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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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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Q-Chem begins on Tue Mar 2 16:28:05 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem40427//
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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-B2PLYP
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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 = B2PLYP
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BASIS = 6-31+G*
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PURECART = 1111
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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 = 8
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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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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 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 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-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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Exchange: 0.5300 Hartree-Fock + 0.4700 B88
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Correlation: 0.7300 LYP
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Using SG-1 standard quadrature grid
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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 -155.3814731929 4.08e-02
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2 -154.2644890159 2.55e-03
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3 -154.2829903729 1.58e-03
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4 -154.2917706304 3.05e-04
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5 -154.2921521364 3.53e-05
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6 -154.2921623474 1.37e-05
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7 -154.2921642743 2.99e-06
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8 -154.2921643676 4.64e-07
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9 -154.2921643696 9.52e-08
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10 -154.2921643700 1.82e-08
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11 -154.2921643696 2.70e-09
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12 -154.2921643698 3.10e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 4.14s wall 4.00s
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<S^2> = 2.008564739
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SCF energy in the final basis set = -154.2921643698
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Total energy in the final basis set = -154.2921643698
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Spin-flip DFT 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 8 0.007489 0.001555
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2 0 8 0.001621 0.000350
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3 0 8 0.003349 0.002984
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4 1 7 0.000461 0.000327
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5 3 5 0.001214 0.001067
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6 4 4 0.000456 0.000413
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7 5 3 0.000093 0.000084
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8 7 1 0.000015 0.000012
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9 7 1 0.000005 0.000002
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10 8 0 0.000004 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT 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) = -0.9319
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Total energy for state 1: -154.32640924 au
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<S**2> : 0.0307
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S( 1) --> S( 2) amplitude = 0.1569 alpha
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S( 2) --> S( 1) amplitude = 0.9704 alpha
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Excited state 2: excitation energy (eV) = 0.6056
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Total energy for state 2: -154.26990847 au
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<S**2> : 2.0173
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S( 1) --> S( 1) amplitude = 0.6749 alpha
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S( 2) --> S( 2) amplitude = 0.7008 alpha
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S( 2) --> V( 12) amplitude = 0.1934 alpha
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Excited state 3: excitation energy (eV) = 1.8951
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Total energy for state 3: -154.22252250 au
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<S**2> : 0.0247
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S( 1) --> S( 1) amplitude = 0.7205 alpha
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S( 2) --> S( 2) amplitude = -0.6771 alpha
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Excited state 4: excitation energy (eV) = 3.5301
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Total energy for state 4: -154.16243623 au
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<S**2> : 0.0441
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S( 1) --> S( 2) amplitude = 0.9462 alpha
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S( 1) --> V( 12) amplitude = 0.2327 alpha
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S( 2) --> S( 1) amplitude = -0.1873 alpha
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Excited state 5: excitation energy (eV) = 4.0590
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Total energy for state 5: -154.14299816 au
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<S**2> : 1.0113
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S( 2) --> V( 1) amplitude = 0.9863 alpha
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Excited state 6: excitation energy (eV) = 4.0865
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Total energy for state 6: -154.14198974 au
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<S**2> : 1.0116
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S( 2) --> V( 2) amplitude = 0.9525 alpha
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S( 2) --> V( 8) amplitude = 0.1545 alpha
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S( 2) --> V( 17) amplitude = -0.1822 alpha
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Excited state 7: excitation energy (eV) = 4.2914
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Total energy for state 7: -154.13445698 au
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<S**2> : 1.0118
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||||
S( 2) --> V( 3) amplitude = 0.9873 alpha
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||||
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Excited state 8: excitation energy (eV) = 4.5927
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||||
Total energy for state 8: -154.12338423 au
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<S**2> : 1.0204
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||||
D( 13) --> S( 1) amplitude = 0.9682
|
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S( 2) --> V( 2) amplitude = -0.1567 alpha
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---------------------------------------------------
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Setting up for CIS(D)
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SETman timing summary (seconds)
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CPU time 3.27s
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System time 0.00s
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Wall time 3.94s
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Algorithm is semi-direct
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Memory given = 190 MB Disk given = -1 MB
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not enough memory
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not enough disk
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6
SF-TDDFT/B2PLYP/6-31+G_d/q_chem
Normal file
6
SF-TDDFT/B2PLYP/6-31+G_d/q_chem
Normal file
@ -0,0 +1,6 @@
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#!/bin/bash
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#SBATCH --job-name=SF-B2PLYP
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#SBATCH --nodes=1
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#SBATCH -n 16
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#SBATCH -p q-chem
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||||
qchem CBD_sf_td_B2PLYP_6_31G_d.inp CBD_sf_td_B2PLYP_6_31G_d.log
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50
SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out
Normal file
50
SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out
Normal file
@ -0,0 +1,50 @@
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You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
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#
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||||
# job setting
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||||
#
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local host: compute-3-0.local
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current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/B2PLYP/6-31+G_d
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input file: CBD_sf_td_B2PLYP_6_31G_d.inp
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||||
output file: CBD_sf_td_B2PLYP_6_31G_d.log
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nprocs : 0
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nthreads : 1
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||||
#
|
||||
# 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: qchem40427
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40427
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40427
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40427
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40427/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40437 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40427.0 -- /mnt/beegfs/tmpdir/qchem40427.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40427
|
||||
30
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp
Normal file
30
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-B2PLYP
|
||||
$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 = B2PLYP
|
||||
BASIS = aug-cc-pVDZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
287
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log
Normal file
287
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log
Normal file
@ -0,0 +1,287 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp
|
||||
qchem CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/
|
||||
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 Tue Mar 2 16:28:16 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem40855//
|
||||
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-B2PLYP
|
||||
$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 = B2PLYP
|
||||
BASIS = aug-cc-pVDZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 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-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) 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 1596 shell pairs
|
||||
There are 8396 function pairs ( 9496 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 1.04E-05
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.5300 Hartree-Fock + 0.4700 B88
|
||||
Correlation: 0.7300 LYP
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.4214770981 2.64e-02
|
||||
2 -154.2685030934 1.90e-03
|
||||
3 -154.2885084929 1.34e-03
|
||||
4 -154.3047385604 1.84e-04
|
||||
5 -154.3051066064 2.23e-05
|
||||
6 -154.3051163278 9.05e-06
|
||||
7 -154.3051185109 2.03e-06
|
||||
8 -154.3051186221 3.33e-07
|
||||
9 -154.3051186234 6.60e-08
|
||||
10 -154.3051186227 1.21e-08
|
||||
11 -154.3051186228 1.74e-09
|
||||
12 -154.3051186245 3.27e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 10.79s wall 11.00s
|
||||
<S^2> = 2.009100425
|
||||
SCF energy in the final basis set = -154.3051186245
|
||||
Total energy in the final basis set = -154.3051186245
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.005369 0.001188
|
||||
2 0 8 0.001133 0.000258
|
||||
3 0 8 0.002412 0.002160
|
||||
4 1 7 0.000307 0.000239
|
||||
5 3 5 0.000097 0.000047
|
||||
6 5 3 0.000514 0.000484
|
||||
7 5 3 0.000126 0.000118
|
||||
8 7 1 0.000021 0.000019
|
||||
9 7 1 0.000005 0.000003
|
||||
10 8 0 0.000003 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.9336
|
||||
Total energy for state 1: -154.33942962 au
|
||||
<S**2> : 0.0309
|
||||
S( 1) --> S( 2) amplitude = 0.1550 alpha
|
||||
S( 2) --> S( 1) amplitude = 0.9715 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 0.5977
|
||||
Total energy for state 2: -154.28315379 au
|
||||
<S**2> : 2.0187
|
||||
S( 1) --> S( 1) amplitude = 0.6744 alpha
|
||||
S( 2) --> S( 2) amplitude = 0.7013 alpha
|
||||
S( 2) --> V( 14) amplitude = -0.1910 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.8544
|
||||
Total energy for state 3: -154.23696986 au
|
||||
<S**2> : 0.0271
|
||||
S( 1) --> S( 1) amplitude = 0.7214 alpha
|
||||
S( 2) --> S( 2) amplitude = -0.6745 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.5218
|
||||
Total energy for state 4: -154.17569565 au
|
||||
<S**2> : 0.0443
|
||||
S( 1) --> S( 2) amplitude = 0.9459 alpha
|
||||
S( 1) --> V( 14) amplitude = -0.2314 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1846 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 3.5730
|
||||
Total energy for state 5: -154.17381239 au
|
||||
<S**2> : 1.0108
|
||||
S( 2) --> V( 1) amplitude = 0.9787 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.1889 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 3.8891
|
||||
Total energy for state 6: -154.16219743 au
|
||||
<S**2> : 1.0112
|
||||
S( 2) --> V( 2) amplitude = 0.9328 alpha
|
||||
S( 2) --> V( 7) amplitude = -0.2924 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.0011
|
||||
Total energy for state 7: -154.15808092 au
|
||||
<S**2> : 1.0114
|
||||
S( 2) --> V( 3) amplitude = 0.9642 alpha
|
||||
S( 2) --> V( 9) amplitude = -0.2229 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.4764
|
||||
Total energy for state 8: -154.14061452 au
|
||||
<S**2> : 1.0217
|
||||
D( 13) --> S( 1) amplitude = 0.9700
|
||||
|
||||
---------------------------------------------------
|
||||
Setting up for CIS(D)
|
||||
SETman timing summary (seconds)
|
||||
CPU time 20.90s
|
||||
System time 0.00s
|
||||
Wall time 22.04s
|
||||
Algorithm is semi-direct
|
||||
Memory given = 190 MB Disk given = -1 MB
|
||||
not enough memory
|
||||
not enough disk
|
||||
6
SF-TDDFT/B2PLYP/AVDZ/q_chem
Normal file
6
SF-TDDFT/B2PLYP/AVDZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-B2PLYP
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_B2PLYP_avdz.inp CBD_sf_td_B2PLYP_avdz.log
|
||||
50
SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out
Normal file
50
SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out
Normal file
@ -0,0 +1,50 @@
|
||||
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-TDDFT/B2PLYP/AVDZ
|
||||
input file: CBD_sf_td_B2PLYP_avdz.inp
|
||||
output file: CBD_sf_td_B2PLYP_avdz.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: qchem40855
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40855
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40855
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40855
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40855/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40865 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40855.0 -- /mnt/beegfs/tmpdir/qchem40855.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40855
|
||||
30
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp
Normal file
30
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-B2PLYP
|
||||
$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 = B2PLYP
|
||||
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 = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
30
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0
Normal file
30
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-B2PLYP
|
||||
$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 = B2PLYP
|
||||
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 = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
187
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log
Normal file
187
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log
Normal file
@ -0,0 +1,187 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_B2PLYP_avqz.inp
|
||||
qchem CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/
|
||||
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 Tue Mar 2 16:39:04 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem41787//
|
||||
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-B2PLYP
|
||||
$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 = B2PLYP
|
||||
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 = 8
|
||||
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-pVQZ
|
||||
There are 136 shells and 504 basis functions
|
||||
|
||||
Total QAlloc Memory Limit 5000 MB
|
||||
Mega-Array Size 214 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 9126 shell pairs
|
||||
There are 126486 function pairs ( 204852 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 6.08E-07
|
||||
Linear dependence detected in AO basis
|
||||
Tighter screening thresholds may be required for diffuse basis sets
|
||||
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
|
||||
Number of orthogonalized atomic orbitals = 503
|
||||
Maximum deviation from orthogonality = 1.349E-10
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.5300 Hartree-Fock + 0.4700 B88
|
||||
Correlation: 0.7300 LYP
|
||||
Using SG-1 standard quadrature grid
|
||||
6
SF-TDDFT/B2PLYP/AVQZ/q_chem
Normal file
6
SF-TDDFT/B2PLYP/AVQZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-B2PLYP
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_B2PLYP_avqz.inp CBD_sf_td_B2PLYP_avqz.log
|
||||
47
SF-TDDFT/B2PLYP/AVQZ/slurm-1155013.out
Normal file
47
SF-TDDFT/B2PLYP/AVQZ/slurm-1155013.out
Normal file
@ -0,0 +1,47 @@
|
||||
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-TDDFT/B2PLYP/AVQZ
|
||||
input file: CBD_sf_td_B2PLYP_avqz.inp
|
||||
output file: CBD_sf_td_B2PLYP_avqz.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: qchem41787
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem41787
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem41787
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem41787
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41787/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
30
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp
Normal file
30
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-B2PLYP
|
||||
$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 = B2PLYP
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
298
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log
Normal file
298
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log
Normal file
@ -0,0 +1,298 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp
|
||||
qchem CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/
|
||||
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 Tue Mar 2 16:28:54 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem41287//
|
||||
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-B2PLYP
|
||||
$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 = B2PLYP
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 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
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.5300 Hartree-Fock + 0.4700 B88
|
||||
Correlation: 0.7300 LYP
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.4281645362 1.23e-02
|
||||
2 -154.3043781371 9.46e-04
|
||||
3 -154.3248601667 6.80e-04
|
||||
4 -154.3430366459 9.61e-05
|
||||
5 -154.3434630172 1.19e-05
|
||||
6 -154.3434735104 4.59e-06
|
||||
7 -154.3434758541 1.22e-06
|
||||
8 -154.3434761190 2.25e-07
|
||||
9 -154.3434761163 4.58e-08
|
||||
10 -154.3434761345 8.30e-09
|
||||
11 -154.3434760433 5.47e-09
|
||||
12 -154.3434760834 1.44e-09
|
||||
13 -154.3434761158 2.03e-09
|
||||
14 -154.3434761079 2.15e-09
|
||||
15 -154.3434760193 5.30e-09
|
||||
16 -154.3434761102 1.80e-09
|
||||
17 -154.3434760657 1.14e-09
|
||||
18 -154.3434761221 1.68e-09
|
||||
19 -154.3434761064 1.92e-09
|
||||
20 -154.3434761230 1.82e-09
|
||||
21 -154.3434760938 3.69e-09
|
||||
22 -154.3434760611 3.74e-09
|
||||
23 -154.3434761068 9.00e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 178.07s wall 178.00s
|
||||
<S^2> = 2.009803844
|
||||
SCF energy in the final basis set = -154.3434761068
|
||||
Total energy in the final basis set = -154.3434761068
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.003544 0.000818
|
||||
2 0 8 0.000764 0.000173
|
||||
3 0 8 0.001632 0.001454
|
||||
4 1 7 0.000212 0.000165
|
||||
5 4 4 0.000066 0.000032
|
||||
6 5 3 0.000346 0.000326
|
||||
7 6 2 0.000109 0.000102
|
||||
8 7 1 0.000020 0.000016
|
||||
9 7 1 0.000006 0.000003
|
||||
10 8 0 0.000004 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.9095
|
||||
Total energy for state 1: -154.37689836 au
|
||||
<S**2> : 0.0318
|
||||
S( 1) --> V( 1) amplitude = 0.1533 alpha
|
||||
S( 2) --> S( 1) amplitude = 0.9713 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 0.6151
|
||||
Total energy for state 2: -154.32087200 au
|
||||
<S**2> : 2.0200
|
||||
S( 1) --> S( 1) amplitude = 0.6729 alpha
|
||||
S( 2) --> V( 1) amplitude = 0.6972 alpha
|
||||
S( 2) --> V( 13) amplitude = -0.2017 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.8664
|
||||
Total energy for state 3: -154.27488853 au
|
||||
<S**2> : 0.0284
|
||||
S( 1) --> S( 1) amplitude = 0.7223 alpha
|
||||
S( 2) --> V( 1) amplitude = -0.6694 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.5387
|
||||
Total energy for state 4: -154.21343069 au
|
||||
<S**2> : 0.0454
|
||||
S( 1) --> V( 1) amplitude = 0.9393 alpha
|
||||
S( 1) --> V( 13) amplitude = -0.2478 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1845 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 3.5563
|
||||
Total energy for state 5: -154.21278552 au
|
||||
<S**2> : 1.0114
|
||||
S( 2) --> S( 2) amplitude = 0.9689 alpha
|
||||
S( 2) --> V( 14) amplitude = 0.2319 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 3.8773
|
||||
Total energy for state 6: -154.20098793 au
|
||||
<S**2> : 1.0118
|
||||
S( 2) --> V( 2) amplitude = 0.9192 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.3292 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 3.9797
|
||||
Total energy for state 7: -154.19722641 au
|
||||
<S**2> : 1.0120
|
||||
S( 2) --> V( 3) amplitude = 0.9511 alpha
|
||||
S( 2) --> V( 9) amplitude = 0.2742 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.4768
|
||||
Total energy for state 8: -154.17895559 au
|
||||
<S**2> : 1.0226
|
||||
D( 13) --> S( 1) amplitude = 0.9687
|
||||
|
||||
---------------------------------------------------
|
||||
Setting up for CIS(D)
|
||||
SETman timing summary (seconds)
|
||||
CPU time 423.78s
|
||||
System time 0.00s
|
||||
Wall time 425.66s
|
||||
Algorithm is semi-direct
|
||||
Memory given = 190 MB Disk given = -1 MB
|
||||
not enough memory
|
||||
not enough disk
|
||||
6
SF-TDDFT/B2PLYP/AVTZ/q_chem
Normal file
6
SF-TDDFT/B2PLYP/AVTZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-B2PLYP
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_B2PLYP_avtz.inp CBD_sf_td_B2PLYP_avtz.log
|
||||
50
SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out
Normal file
50
SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out
Normal file
@ -0,0 +1,50 @@
|
||||
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-TDDFT/B2PLYP/AVTZ
|
||||
input file: CBD_sf_td_B2PLYP_avtz.inp
|
||||
output file: CBD_sf_td_B2PLYP_avtz.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: qchem41287
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem41287
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem41287
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem41287
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41287/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 41297 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem41287.0 -- /mnt/beegfs/tmpdir/qchem41287.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem41287
|
||||
31
SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.inp
Normal file
31
SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.inp
Normal file
@ -0,0 +1,31 @@
|
||||
$comment
|
||||
SF-M11
|
||||
$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 = M11
|
||||
BASIS = 6-31+G*
|
||||
PURECART = 1111
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
398
SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.log
Normal file
398
SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.log
Normal file
@ -0,0 +1,398 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_M11_6_31G_d.inp
|
||||
qchem CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/
|
||||
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 Tue Mar 2 12:01:37 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem37342//
|
||||
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-M11
|
||||
$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 = M11
|
||||
BASIS = 6-31+G*
|
||||
PURECART = 1111
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
|
||||
Q-Chem warning in module forms1/BasisType.C, line 1983:
|
||||
|
||||
You are not using the predefined 5D/6D in this basis set.
|
||||
|
||||
Requested basis set is 6-31+G(d)
|
||||
There are 28 shells and 80 basis functions
|
||||
|
||||
Total QAlloc Memory Limit 5000 MB
|
||||
Mega-Array Size 188 MB
|
||||
MEM_STATIC part 192 MB
|
||||
|
||||
Distance Matrix (Angstroms)
|
||||
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||
C ( 2) 1.564971
|
||||
C ( 3) 1.344160 2.062983
|
||||
C ( 4) 2.062983 1.344160 1.564971
|
||||
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||||
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||||
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||||
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||||
H ( 7)
|
||||
H ( 8) 3.084555
|
||||
|
||||
A cutoff of 1.0D-12 yielded 406 shell pairs
|
||||
There are 3352 function pairs ( 3702 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 2.41E-05
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
|
||||
Correlation: 1.0000 M11
|
||||
Using SG-3 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.7457383296 4.01e-02
|
||||
2 -154.5004172976 2.19e-03
|
||||
3 -154.5173729511 1.07e-03
|
||||
4 -154.5212110863 2.64e-04
|
||||
5 -154.5215152595 2.35e-05
|
||||
6 -154.5215199763 5.28e-06
|
||||
7 -154.5215202199 1.28e-06
|
||||
8 -154.5215202357 2.89e-07
|
||||
9 -154.5215202362 4.78e-08
|
||||
10 -154.5215202367 9.59e-09
|
||||
11 -154.5215202366 1.63e-09
|
||||
12 -154.5215202364 2.23e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 32.64s wall 32.00s
|
||||
<S^2> = 2.003904706
|
||||
SCF energy in the final basis set = -154.5215202364
|
||||
Total energy in the final basis set = -154.5215202364
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.008152 0.001665
|
||||
2 0 8 0.002271 0.000397
|
||||
3 0 8 0.003745 0.003098
|
||||
4 0 8 0.001050 0.000841
|
||||
5 2 6 0.000288 0.000191
|
||||
6 3 5 0.000103 0.000066
|
||||
7 6 2 0.000052 0.000043
|
||||
8 6 2 0.000020 0.000015
|
||||
9 7 1 0.000008 0.000004
|
||||
10 8 0 0.000005 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -1.6026
|
||||
Total energy for state 1: -154.58041405 au
|
||||
<S**2> : 0.0247
|
||||
S( 2) --> S( 1) amplitude = 0.9586 alpha
|
||||
S( 2) --> V( 7) amplitude = -0.2136 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = -0.0363
|
||||
Total energy for state 2: -154.52285323 au
|
||||
<S**2> : 2.0082
|
||||
S( 1) --> S( 1) amplitude = 0.6777 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.1661 alpha
|
||||
S( 2) --> V( 2) amplitude = -0.6414 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.3140 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.0842
|
||||
Total energy for state 3: -154.48167625 au
|
||||
<S**2> : 0.0185
|
||||
S( 1) --> S( 1) amplitude = 0.6977 alpha
|
||||
S( 2) --> V( 2) amplitude = 0.6557 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.2461 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 2.6893
|
||||
Total energy for state 4: -154.42269129 au
|
||||
<S**2> : 0.0416
|
||||
S( 1) --> V( 2) amplitude = -0.8871 alpha
|
||||
S( 1) --> V( 11) amplitude = 0.4074 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1782 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 3.1350
|
||||
Total energy for state 5: -154.40631103 au
|
||||
<S**2> : 1.0088
|
||||
S( 2) --> V( 3) amplitude = 0.9822 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 3.1969
|
||||
Total energy for state 6: -154.40403484 au
|
||||
<S**2> : 1.0099
|
||||
S( 2) --> S( 2) amplitude = 0.9825 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 3.2044
|
||||
Total energy for state 7: -154.40375907 au
|
||||
<S**2> : 1.0068
|
||||
S( 2) --> V( 1) amplitude = 0.9565 alpha
|
||||
S( 2) --> V( 17) amplitude = 0.1842 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 3.6370
|
||||
Total energy for state 8: -154.38786437 au
|
||||
<S**2> : 1.0067
|
||||
S( 2) --> V( 5) amplitude = 0.9964 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 6.28s
|
||||
System time 0.00s
|
||||
Wall time 6.80s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.463 -10.463 -10.463 -10.462 -1.033 -0.826 -0.752 -0.651
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.646 -0.516 -0.512 -0.510 -0.429 -0.322 -0.238
|
||||
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.033 0.039 0.044 0.052 0.097 0.100 0.105 0.116
|
||||
4 B3u 4 B2u 5 Ag 3 B1g 6 Ag 2 B1u 1 Au 5 B3u
|
||||
0.120 0.122 0.137 0.144 0.166 0.189 0.215 0.222
|
||||
2 B2g 5 B2u 2 B3g 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
||||
0.237 0.253 0.279 0.318 0.338 0.351 0.415 0.416
|
||||
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
|
||||
0.658 0.680 0.752 0.755 0.761 0.779 0.783 0.823
|
||||
9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au
|
||||
0.856 0.915 0.934 0.956 0.999 1.035 1.085 1.119
|
||||
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
||||
1.144 1.282 1.311 1.370 1.384 1.462 1.612 1.670
|
||||
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
|
||||
1.712 1.734 1.839 1.985 2.106 2.112 2.171 2.331
|
||||
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||||
2.389 2.486 2.529 2.581 2.643 2.723 2.823 3.052
|
||||
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||||
3.099
|
||||
15 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.454 -10.454 -10.454 -10.453 -1.006 -0.791 -0.722 -0.639
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.627 -0.498 -0.492 -0.420 -0.413
|
||||
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||||
-- Virtual --
|
||||
-0.032 0.020 0.021 0.022 0.025 0.041 0.064 0.077
|
||||
1 B2g 4 B2u 4 B3u 1 B3g 5 Ag 3 B1g 2 B1u 6 Ag
|
||||
0.091 0.094 0.101 0.106 0.119 0.132 0.152 0.194
|
||||
2 B2g 1 Au 5 B3u 5 B2u 2 B3g 7 Ag 4 B1g 6 B3u
|
||||
0.200 0.230 0.241 0.247 0.270 0.309 0.337 0.344
|
||||
6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
|
||||
0.411 0.414 0.661 0.684 0.750 0.775 0.796 0.808
|
||||
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
||||
0.834 0.842 0.870 0.920 0.922 0.950 0.984 1.017
|
||||
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
||||
1.090 1.109 1.150 1.279 1.286 1.365 1.407 1.490
|
||||
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||||
1.633 1.693 1.704 1.719 1.833 2.015 2.108 2.135
|
||||
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
|
||||
2.201 2.367 2.419 2.459 2.531 2.552 2.647 2.763
|
||||
15 Ag 4 Au 5 B3g 14 B3u 14 B2u 5 Au 15 B3u 13 B1g
|
||||
2.801 2.962 3.082
|
||||
15 B2u 14 B1g 15 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.212026 0.530103
|
||||
2 C -0.212026 0.530103
|
||||
3 C -0.212026 0.530103
|
||||
4 C -0.212026 0.530103
|
||||
5 H 0.212026 -0.030103
|
||||
6 H 0.212026 -0.030103
|
||||
7 H 0.212026 -0.030103
|
||||
8 H 0.212026 -0.030103
|
||||
--------------------------------------------------------
|
||||
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 -20.5830 XY -0.0000 YY -22.4523
|
||||
XZ -0.0000 YZ 0.0000 ZZ -27.5481
|
||||
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 -134.1871 XXXY 0.0000 XXYY -32.3946
|
||||
XYYY 0.0000 YYYY -116.9177 XXXZ -0.0000
|
||||
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||||
XXZZ -32.9491 XYZZ -0.0000 YYZZ -30.3412
|
||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.2160
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar212:02:172021TueMar212:02:172021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
||||
|
||||
Total job time: 39.80s(wall), 39.03s(cpu)
|
||||
Tue Mar 2 12:02:17 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
6
SF-TDDFT/M11/6-31+G_d/q_chem
Normal file
6
SF-TDDFT/M11/6-31+G_d/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-M11
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_M11_6_31G_d.inp CBD_sf_td_M11_6_31G_d.log
|
||||
49
SF-TDDFT/M11/6-31+G_d/slurm-1154992.out
Normal file
49
SF-TDDFT/M11/6-31+G_d/slurm-1154992.out
Normal file
@ -0,0 +1,49 @@
|
||||
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-TDDFT/M11/6-31+G_d
|
||||
input file: CBD_sf_td_M11_6_31G_d.inp
|
||||
output file: CBD_sf_td_M11_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: qchem37342
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37342
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem37342
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem37342
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37342/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem37342.0 -- /mnt/beegfs/tmpdir/qchem37342.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem37342
|
||||
30
SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp
Normal file
30
SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-M11
|
||||
$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 = M11
|
||||
BASIS = aug-cc-pVDZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
421
SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.log
Normal file
421
SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.log
Normal file
@ -0,0 +1,421 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_M11_avdz.inp
|
||||
qchem CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/
|
||||
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 Tue Mar 2 12:02:22 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem37772//
|
||||
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-M11
|
||||
$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 = M11
|
||||
BASIS = aug-cc-pVDZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 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-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) 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 1596 shell pairs
|
||||
There are 8396 function pairs ( 9496 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 1.04E-05
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
|
||||
Correlation: 1.0000 M11
|
||||
Using SG-3 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.8153765377 2.59e-02
|
||||
2 -154.5097018255 1.62e-03
|
||||
3 -154.5299682276 9.05e-04
|
||||
4 -154.5369447414 1.67e-04
|
||||
5 -154.5372792561 1.44e-05
|
||||
6 -154.5372838297 3.50e-06
|
||||
7 -154.5372841040 7.80e-07
|
||||
8 -154.5372841181 1.85e-07
|
||||
9 -154.5372841192 3.30e-08
|
||||
10 -154.5372841188 7.02e-09
|
||||
11 -154.5372841180 1.38e-09
|
||||
12 -154.5372841189 4.84e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 67.63s wall 68.00s
|
||||
<S^2> = 2.004626835
|
||||
SCF energy in the final basis set = -154.5372841189
|
||||
Total energy in the final basis set = -154.5372841189
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.006262 0.001280
|
||||
2 0 8 0.001745 0.000358
|
||||
3 0 8 0.002616 0.002162
|
||||
4 0 8 0.000789 0.000657
|
||||
5 2 6 0.000198 0.000152
|
||||
6 4 4 0.000063 0.000032
|
||||
7 6 2 0.000029 0.000021
|
||||
8 6 2 0.000013 0.000008
|
||||
9 7 1 0.000005 0.000002
|
||||
10 8 0 0.000004 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -1.5796
|
||||
Total energy for state 1: -154.59533393 au
|
||||
<S**2> : 0.0252
|
||||
S( 2) --> S( 1) amplitude = 0.9564 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.2196 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = -0.0338
|
||||
Total energy for state 2: -154.53852683 au
|
||||
<S**2> : 2.0104
|
||||
S( 1) --> S( 1) amplitude = 0.6749 alpha
|
||||
S( 1) --> V( 7) amplitude = 0.1685 alpha
|
||||
S( 2) --> V( 4) amplitude = 0.5962 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.3930 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.0604
|
||||
Total energy for state 3: -154.49831632 au
|
||||
<S**2> : 0.0227
|
||||
S( 1) --> S( 1) amplitude = 0.6967 alpha
|
||||
S( 1) --> V( 7) amplitude = 0.1517 alpha
|
||||
S( 2) --> V( 4) amplitude = -0.6182 alpha
|
||||
S( 2) --> V( 12) amplitude = -0.3248 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 2.3504
|
||||
Total energy for state 4: -154.45090994 au
|
||||
<S**2> : 1.0076
|
||||
S( 2) --> S( 2) amplitude = 0.9708 alpha
|
||||
S( 2) --> V( 17) amplitude = -0.2148 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 2.6876
|
||||
Total energy for state 5: -154.43851652 au
|
||||
<S**2> : 0.0436
|
||||
S( 1) --> V( 4) amplitude = 0.8271 alpha
|
||||
S( 1) --> V( 12) amplitude = 0.5154 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1788 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 2.8023
|
||||
Total energy for state 6: -154.43430018 au
|
||||
<S**2> : 1.0093
|
||||
S( 2) --> V( 1) amplitude = 0.9584 alpha
|
||||
S( 2) --> V( 8) amplitude = -0.1928 alpha
|
||||
S( 2) --> V( 13) amplitude = 0.1745 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 2.9361
|
||||
Total energy for state 7: -154.42938346 au
|
||||
<S**2> : 1.0067
|
||||
S( 2) --> V( 2) amplitude = 0.9458 alpha
|
||||
S( 2) --> V( 9) amplitude = 0.2001 alpha
|
||||
S( 2) --> V( 14) amplitude = -0.1969 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 3.3102
|
||||
Total energy for state 8: -154.41563587 au
|
||||
<S**2> : 1.0074
|
||||
S( 2) --> V( 5) amplitude = 0.9963 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 44.42s
|
||||
System time 0.00s
|
||||
Wall time 45.44s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.466 -10.466 -10.465 -10.465 -1.034 -0.826 -0.751 -0.651
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.646 -0.514 -0.513 -0.510 -0.427 -0.323 -0.239
|
||||
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.001 0.006 0.009 0.024 0.076 0.081 0.086 0.089
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 5 B2u
|
||||
0.098 0.098 0.098 0.111 0.124 0.127 0.128 0.141
|
||||
1 Au 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 5 B1g
|
||||
0.150 0.160 0.204 0.216 0.230 0.257 0.289 0.303
|
||||
8 Ag 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 7 B1g
|
||||
0.306 0.343 0.350 0.366 0.372 0.376 0.403 0.405
|
||||
8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 11 Ag 3 B2g
|
||||
0.411 0.424 0.443 0.462 0.472 0.508 0.511 0.512
|
||||
3 B3g 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u
|
||||
0.531 0.556 0.557 0.557 0.560 0.597 0.605 0.611
|
||||
11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 12 B2u 5 B1u
|
||||
0.634 0.650 0.669 0.672 0.699 0.737 0.752 0.757
|
||||
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 12 B1g 4 Au
|
||||
0.767 0.783 0.851 0.861 0.914 0.923 0.938 0.965
|
||||
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||||
0.984 1.032 1.042 1.161 1.161 1.195 1.229 1.298
|
||||
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||||
1.344 1.356 1.363 1.419 1.433 1.473 1.487 1.509
|
||||
16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 17 B2u 19 Ag 16 B1g
|
||||
1.566 1.572 1.613 1.615 1.640 1.661 1.673 1.735
|
||||
7 B2g 20 Ag 17 B1g 7 B3g 18 B3u 8 B2g 18 B2u 8 B3g
|
||||
1.761 1.804 1.847 1.952 1.957 1.972 2.010 2.027
|
||||
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||||
2.043 2.063 2.142 2.165 2.263 2.389 2.477 2.489
|
||||
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||||
2.502 2.505 2.526 2.660 2.765 3.223 3.327 3.391
|
||||
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||||
4.140
|
||||
23 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.456 -10.456 -10.456 -10.456 -1.008 -0.792 -0.722 -0.637
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.625 -0.497 -0.493 -0.423 -0.412
|
||||
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||||
-- Virtual --
|
||||
-0.033 -0.023 -0.012 -0.008 0.013 0.016 0.044 0.054
|
||||
1 B2g 5 Ag 4 B2u 4 B3u 3 B1g 1 B3g 2 B1u 6 Ag
|
||||
0.067 0.073 0.075 0.076 0.080 0.089 0.117 0.118
|
||||
2 B2g 5 B2u 5 B3u 1 Au 7 Ag 2 B3g 6 B2u 6 B3u
|
||||
0.118 0.129 0.132 0.173 0.197 0.218 0.221 0.248
|
||||
4 B1g 5 B1g 8 Ag 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
||||
0.254 0.296 0.301 0.342 0.342 0.361 0.366 0.370
|
||||
6 B1g 7 B1g 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag
|
||||
0.400 0.405 0.410 0.442 0.445 0.464 0.468 0.508
|
||||
3 B2g 3 B3g 11 Ag 10 B3u 4 B1u 3 Au 12 Ag 10 B2u
|
||||
0.510 0.510 0.528 0.552 0.566 0.570 0.570 0.597
|
||||
11 B3u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 10 B1g
|
||||
0.609 0.621 0.629 0.650 0.663 0.664 0.739 0.753
|
||||
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 12 B1g
|
||||
0.755 0.759 0.783 0.800 0.845 0.857 0.930 0.949
|
||||
5 B2g 4 Au 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
|
||||
0.955 0.957 0.972 1.025 1.046 1.151 1.152 1.206
|
||||
15 B2u 6 B2g 14 B1g 15 B3u 15 Ag 15 B1g 16 Ag 17 Ag
|
||||
1.259 1.316 1.333 1.344 1.361 1.419 1.440 1.470
|
||||
6 Au 7 B1u 16 B3u 16 B2u 8 B1u 18 Ag 17 B3u 19 Ag
|
||||
1.481 1.495 1.570 1.574 1.608 1.622 1.664 1.677
|
||||
17 B2u 16 B1g 20 Ag 7 B2g 17 B1g 7 B3g 18 B3u 8 B2g
|
||||
1.693 1.745 1.753 1.777 1.843 1.930 1.931 1.968
|
||||
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 19 B2u 18 B1g 21 Ag
|
||||
1.993 2.038 2.074 2.083 2.127 2.184 2.268 2.373
|
||||
20 B3u 19 B1g 9 B2g 8 Au 20 B2u 9 B3g 22 Ag 20 B1g
|
||||
2.469 2.471 2.477 2.495 2.501 2.631 2.730 3.197
|
||||
21 B2u 23 Ag 21 B3u 22 B2u 9 Au 22 B3u 21 B1g 22 B1g
|
||||
3.312 3.359 4.111
|
||||
23 B3u 23 B2u 23 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C 0.234301 0.558283
|
||||
2 C 0.234301 0.558283
|
||||
3 C 0.234301 0.558283
|
||||
4 C 0.234301 0.558283
|
||||
5 H -0.234301 -0.058283
|
||||
6 H -0.234301 -0.058283
|
||||
7 H -0.234301 -0.058283
|
||||
8 H -0.234301 -0.058283
|
||||
--------------------------------------------------------
|
||||
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 -20.5801 XY -0.0000 YY -22.5266
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.4200
|
||||
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 -134.5524 XXXY -0.0000 XXYY -31.8199
|
||||
XYYY -0.0000 YYYY -117.3018 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -32.4371 XYZZ -0.0000 YYZZ -29.8376
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2723
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:04:162021TueMar212:04:162021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 113.74s(wall), 112.20s(cpu)
|
||||
Tue Mar 2 12:04:16 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
6
SF-TDDFT/M11/AVDZ/q_chem
Normal file
6
SF-TDDFT/M11/AVDZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-M11
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_M11_avdz.inp CBD_sf_td_M11_avdz.log
|
||||
49
SF-TDDFT/M11/AVDZ/slurm-1154993.out
Normal file
49
SF-TDDFT/M11/AVDZ/slurm-1154993.out
Normal file
@ -0,0 +1,49 @@
|
||||
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-TDDFT/M11/AVDZ
|
||||
input file: CBD_sf_td_M11_avdz.inp
|
||||
output file: CBD_sf_td_M11_avdz.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: qchem37772
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37772
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem37772
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem37772
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37772/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem37772.0 -- /mnt/beegfs/tmpdir/qchem37772.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem37772
|
||||
30
SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.inp
Normal file
30
SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-M11
|
||||
$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 = M11
|
||||
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 = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
613
SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log
Normal file
613
SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log
Normal file
@ -0,0 +1,613 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_M11_avqz.inp
|
||||
qchem CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/
|
||||
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 Tue Mar 2 12:40:09 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem38802//
|
||||
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-M11
|
||||
$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 = M11
|
||||
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 = 8
|
||||
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-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) 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 9126 shell pairs
|
||||
There are 126486 function pairs ( 204852 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 6.08E-07
|
||||
Linear dependence detected in AO basis
|
||||
Tighter screening thresholds may be required for diffuse basis sets
|
||||
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
|
||||
Number of orthogonalized atomic orbitals = 503
|
||||
Maximum deviation from orthogonality = 1.349E-10
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
|
||||
Correlation: 1.0000 M11
|
||||
Using SG-3 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.8239030007 6.70e-03
|
||||
2 -154.5593992016 6.58e-04
|
||||
3 -154.5863554178 3.18e-04
|
||||
4 -154.5967285837 9.07e-05
|
||||
5 -154.5976388785 9.01e-06
|
||||
6 -154.5976511298 2.00e-06
|
||||
7 -154.5976520231 5.39e-07
|
||||
8 -154.5976520947 1.18e-07
|
||||
9 -154.5976521042 3.38e-08
|
||||
10 -154.5976521014 6.16e-09
|
||||
11 -154.5976521038 1.45e-09
|
||||
12 -154.5976521010 4.03e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 1781.17s wall 1784.00s
|
||||
<S^2> = 2.004955572
|
||||
SCF energy in the final basis set = -154.5976521010
|
||||
Total energy in the final basis set = -154.5976521010
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.002711 0.000602
|
||||
2 0 8 0.001024 0.000378
|
||||
3 0 8 0.001864 0.000987
|
||||
4 0 8 0.001113 0.000465
|
||||
5 0 8 0.000191 0.000085
|
||||
6 3 5 0.000047 0.000021
|
||||
7 5 3 0.000021 0.000015
|
||||
8 7 1 0.000009 0.000007
|
||||
9 7 1 0.000004 0.000001
|
||||
10 8 0 0.000003 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -1.5612
|
||||
Total energy for state 1: -154.65502447 au
|
||||
<S**2> : 0.0255
|
||||
S( 2) --> S( 1) amplitude = 0.9508 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.2335 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = -0.0040
|
||||
Total energy for state 2: -154.59779929 au
|
||||
<S**2> : 2.0114
|
||||
S( 1) --> S( 1) amplitude = 0.6728 alpha
|
||||
S( 1) --> V( 7) amplitude = 0.1753 alpha
|
||||
S( 2) --> V( 3) amplitude = 0.4435 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.5489 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.0889
|
||||
Total energy for state 3: -154.55763521 au
|
||||
<S**2> : 0.0220
|
||||
S( 1) --> S( 1) amplitude = 0.6905 alpha
|
||||
S( 1) --> V( 7) amplitude = 0.1637 alpha
|
||||
S( 2) --> V( 3) amplitude = -0.4802 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.5057 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 2.4961
|
||||
Total energy for state 4: -154.50592101 au
|
||||
<S**2> : 1.0079
|
||||
S( 2) --> S( 2) amplitude = 0.9523 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.2443 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 2.7374
|
||||
Total energy for state 5: -154.49705381 au
|
||||
<S**2> : 0.0435
|
||||
S( 1) --> V( 3) amplitude = 0.6238 alpha
|
||||
S( 1) --> V( 11) amplitude = 0.7396 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1780 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 2.9023
|
||||
Total energy for state 6: -154.49099399 au
|
||||
<S**2> : 1.0094
|
||||
S( 2) --> V( 1) amplitude = 0.9461 alpha
|
||||
S( 2) --> V( 10) amplitude = -0.2017 alpha
|
||||
S( 2) --> V( 13) amplitude = -0.1992 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 3.0104
|
||||
Total energy for state 7: -154.48702317 au
|
||||
<S**2> : 1.0070
|
||||
S( 2) --> V( 4) amplitude = 0.9910 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 3.0266
|
||||
Total energy for state 8: -154.48642533 au
|
||||
<S**2> : 1.0071
|
||||
S( 2) --> V( 2) amplitude = 0.9237 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.2253 alpha
|
||||
S( 2) --> V( 14) amplitude = -0.2166 alpha
|
||||
S( 2) --> V( 21) amplitude = 0.1726 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 11878.56s
|
||||
System time 0.00s
|
||||
Wall time 11884.11s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.750 -0.651
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.645 -0.516 -0.515 -0.511 -0.426 -0.325 -0.241
|
||||
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
-0.003 0.004 0.006 0.022 0.045 0.046 0.058 0.062
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 2 B2g 2 B3g
|
||||
0.062 0.066 0.070 0.076 0.086 0.086 0.092 0.099
|
||||
7 Ag 5 B3u 5 B2u 1 Au 6 B3u 6 B2u 4 B1g 8 Ag
|
||||
0.109 0.127 0.151 0.171 0.173 0.186 0.193 0.199
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
|
||||
0.206 0.212 0.215 0.221 0.235 0.236 0.240 0.242
|
||||
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 9 B3u 3 B3g 9 B2u
|
||||
0.242 0.252 0.258 0.269 0.275 0.285 0.285 0.295
|
||||
4 B1u 4 B2g 4 B3g 8 B1g 10 B3u 12 Ag 3 Au 11 B3u
|
||||
0.295 0.309 0.311 0.320 0.335 0.337 0.338 0.353
|
||||
10 B2u 13 Ag 5 B1u 14 Ag 4 Au 12 B3u 11 B2u 5 Au
|
||||
0.357 0.365 0.367 0.372 0.377 0.403 0.407 0.414
|
||||
9 B1g 5 B3g 12 B2u 5 B2g 13 B3u 13 B2u 10 B1g 11 B1g
|
||||
0.414 0.421 0.427 0.439 0.443 0.466 0.480 0.483
|
||||
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
|
||||
0.499 0.515 0.516 0.537 0.566 0.573 0.591 0.597
|
||||
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
|
||||
0.604 0.605 0.610 0.614 0.632 0.655 0.663 0.672
|
||||
14 B1g 7 B3g 18 Ag 7 B2g 15 B1g 16 B2u 19 Ag 17 B3u
|
||||
0.673 0.674 0.687 0.702 0.703 0.720 0.727 0.731
|
||||
17 B2u 8 B2g 8 B3g 18 B3u 16 B1g 20 Ag 18 B2u 9 B1u
|
||||
0.738 0.759 0.765 0.767 0.769 0.773 0.775 0.813
|
||||
21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 7 Au 22 Ag 8 Au
|
||||
0.835 0.847 0.852 0.861 0.871 0.877 0.893 0.894
|
||||
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
|
||||
0.903 0.913 0.924 0.942 0.950 0.963 0.973 0.993
|
||||
11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 9 Au
|
||||
1.005 1.018 1.031 1.035 1.037 1.048 1.053 1.056
|
||||
24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au 11 B2g 11 B3g
|
||||
1.064 1.097 1.106 1.132 1.139 1.139 1.142 1.163
|
||||
24 B3u 24 B2u 12 B1u 22 B1g 11 Au 26 Ag 13 B1u 25 B3u
|
||||
1.170 1.177 1.195 1.217 1.225 1.226 1.243 1.270
|
||||
12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g 28 Ag 13 B3g
|
||||
1.281 1.286 1.302 1.334 1.363 1.369 1.387 1.391
|
||||
24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
|
||||
1.392 1.442 1.475 1.476 1.481 1.491 1.491 1.504
|
||||
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u 28 B2u 30 Ag
|
||||
1.539 1.540 1.589 1.597 1.608 1.642 1.647 1.655
|
||||
14 Au 29 B3u 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
|
||||
1.655 1.675 1.707 1.707 1.720 1.723 1.732 1.736
|
||||
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 32 Ag 31 B2u 15 B3g
|
||||
1.767 1.823 1.833 1.836 1.850 1.866 1.871 1.886
|
||||
31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 17 B2g
|
||||
1.905 1.908 1.920 1.926 1.930 1.930 1.943 1.963
|
||||
17 B3g 18 B1u 35 Ag 30 B1g 33 B3u 15 Au 31 B1g 16 Au
|
||||
1.963 1.964 1.970 1.995 2.006 2.029 2.042 2.058
|
||||
36 Ag 33 B2u 19 B1u 32 B1g 37 Ag 18 B3g 17 Au 38 Ag
|
||||
2.063 2.075 2.082 2.117 2.125 2.127 2.135 2.144
|
||||
20 B1u 19 B3g 18 B2g 34 B3u 34 B2u 35 B3u 39 Ag 19 B2g
|
||||
2.148 2.181 2.187 2.212 2.213 2.221 2.244 2.251
|
||||
35 B2u 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g 37 B2u 37 B3u
|
||||
2.255 2.260 2.278 2.280 2.287 2.287 2.301 2.327
|
||||
22 B1u 20 B3g 18 Au 40 Ag 23 B1u 21 B2g 21 B3g 38 B3u
|
||||
2.342 2.364 2.379 2.404 2.404 2.424 2.444 2.451
|
||||
34 B1g 22 B2g 38 B2u 19 Au 39 B2u 41 Ag 22 B3g 35 B1g
|
||||
2.467 2.484 2.522 2.536 2.544 2.550 2.584 2.593
|
||||
39 B3u 40 B2u 24 B1u 36 B1g 20 Au 40 B3u 23 B2g 21 Au
|
||||
2.625 2.628 2.635 2.658 2.675 2.679 2.692 2.696
|
||||
42 Ag 37 B1g 23 B3g 41 B3u 43 Ag 41 B2u 22 Au 25 B1u
|
||||
2.739 2.742 2.790 2.848 2.864 2.871 2.886 2.917
|
||||
38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 42 B3u 46 Ag 43 B2u
|
||||
2.919 2.925 2.928 2.966 2.986 3.010 3.033 3.036
|
||||
23 Au 40 B1g 43 B3u 47 Ag 26 B1u 41 B1g 24 B2g 24 B3g
|
||||
3.060 3.109 3.188 3.212 3.274 3.299 3.320 3.327
|
||||
44 B3u 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
||||
3.349 3.369 3.402 3.405 3.413 3.416 3.431 3.470
|
||||
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
|
||||
3.492 3.569 3.576 3.593 3.595 3.644 3.645 3.691
|
||||
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
||||
3.710 3.710 3.744 3.748 3.780 3.791 3.796 3.827
|
||||
29 B1u 48 B3u 50 Ag 49 B2u 45 B1g 49 B3u 51 Ag 50 B2u
|
||||
3.843 3.869 3.918 3.998 4.009 4.012 4.041 4.091
|
||||
26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au
|
||||
4.092 4.112 4.120 4.147 4.148 4.251 4.251 4.255
|
||||
52 Ag 48 B1g 29 B3g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
|
||||
4.345 4.369 4.381 4.404 4.412 4.445 4.462 4.564
|
||||
30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u
|
||||
4.658 4.666 4.751 4.759 4.766 4.770 4.928 4.985
|
||||
53 B3u 55 Ag 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
||||
5.001 5.121 5.151 5.298 5.317 5.336 5.397 5.434
|
||||
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
||||
5.495 5.516 5.587 5.624 5.651 5.662 5.751 5.772
|
||||
33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 56 B2u
|
||||
5.800 5.830 5.841 5.892 5.924 5.948 5.977 5.980
|
||||
59 Ag 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
|
||||
6.023 6.046 6.052 6.091 6.106 6.121 6.131 6.176
|
||||
33 B3g 36 B1u 34 B2g 57 B2u 61 Ag 32 Au 58 B2u 55 B1g
|
||||
6.181 6.212 6.216 6.223 6.253 6.305 6.318 6.319
|
||||
34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 33 Au 59 B2u 56 B1g
|
||||
6.347 6.382 6.391 6.426 6.427 6.432 6.439 6.459
|
||||
38 B1u 60 B2u 60 B3u 35 B3g 63 Ag 36 B2g 57 B1g 36 B3g
|
||||
6.464 6.515 6.531 6.540 6.562 6.575 6.647 6.647
|
||||
39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u 62 B3u 37 B3g
|
||||
6.700 6.704 6.721 6.722 6.746 6.769 6.820 6.832
|
||||
58 B1g 35 Au 62 B2u 65 Ag 66 Ag 63 B3u 63 B2u 64 B3u
|
||||
6.832 6.837 6.894 6.915 6.971 6.996 7.034 7.037
|
||||
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g
|
||||
7.059 7.130 7.146 7.177 7.191 7.244 7.279 7.303
|
||||
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
||||
7.401 7.427 7.439 7.455 7.496 7.522 7.557 7.585
|
||||
66 B3u 38 Au 65 B2u 62 B1g 68 Ag 63 B1g 66 B2u 67 B2u
|
||||
7.606 7.648 7.682 7.730 7.784 7.853 7.917 7.948
|
||||
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 40 Au 64 B1g
|
||||
7.957 8.021 8.093 8.101 8.120 8.175 8.228 8.232
|
||||
68 B3u 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
|
||||
8.239 8.329 8.352 8.361 8.368 8.423 8.488 8.579
|
||||
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
|
||||
8.642 8.643 8.676 8.677 8.759 8.761 8.850 8.862
|
||||
70 B2u 70 B3u 43 B3g 68 B1g 44 B1u 71 B3u 71 B2u 73 Ag
|
||||
8.886 8.966 9.019 9.052 9.064 9.087 9.087 9.093
|
||||
69 B1g 44 B2g 74 Ag 72 B2u 44 B3g 72 B3u 45 B1u 43 Au
|
||||
9.161 9.185 9.194 9.218 9.246 9.255 9.424 9.449
|
||||
70 B1g 73 B3u 44 Au 45 B2g 45 B3g 73 B2u 74 B3u 75 Ag
|
||||
9.473 9.476 9.570 9.602 9.635 9.714 9.724 9.790
|
||||
71 B1g 45 Au 76 Ag 72 B1g 74 B2u 75 B3u 46 B1u 73 B1g
|
||||
10.100 10.103 10.135 10.189 10.251 10.285 10.462 10.550
|
||||
46 B2g 75 B2u 74 B1g 46 B3g 76 B3u 76 B2u 77 Ag 78 Ag
|
||||
10.555 10.681 10.899 11.006 11.158 11.260 11.263 11.953
|
||||
75 B1g 77 B2u 77 B3u 46 Au 78 B3u 76 B1g 78 B2u 79 Ag
|
||||
12.040 12.424 12.608 13.347 24.932 25.099 25.207 25.422
|
||||
77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.442 -10.441 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.626 -0.499 -0.495 -0.425 -0.412
|
||||
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||||
-- Virtual --
|
||||
-0.034 -0.023 -0.013 -0.009 0.005 0.009 0.012 0.026
|
||||
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 2 B1u 3 B1g 6 Ag
|
||||
0.034 0.042 0.051 0.054 0.055 0.055 0.077 0.078
|
||||
2 B2g 7 Ag 1 Au 5 B2u 2 B3g 5 B3u 6 B2u 6 B3u
|
||||
0.085 0.085 0.100 0.119 0.132 0.172 0.172 0.177
|
||||
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 3 B1u 8 B3u 9 Ag
|
||||
0.181 0.184 0.187 0.195 0.206 0.211 0.212 0.216
|
||||
6 B1g 2 Au 8 B2u 10 Ag 11 Ag 7 B1g 4 B1u 3 B3g
|
||||
0.217 0.225 0.227 0.228 0.234 0.262 0.273 0.275
|
||||
3 B2g 4 B2g 4 B3g 9 B3u 9 B2u 8 B1g 12 Ag 10 B3u
|
||||
0.284 0.284 0.285 0.292 0.297 0.302 0.307 0.311
|
||||
11 B3u 10 B2u 3 Au 13 Ag 4 Au 5 B1u 14 Ag 12 B3u
|
||||
0.312 0.318 0.331 0.340 0.359 0.360 0.365 0.382
|
||||
11 B2u 5 Au 5 B3g 5 B2g 9 B1g 12 B2u 13 B3u 10 B1g
|
||||
0.384 0.391 0.394 0.404 0.419 0.421 0.425 0.459
|
||||
11 B1g 14 B3u 13 B2u 12 B1g 13 B1g 14 B2u 6 B1u 15 Ag
|
||||
0.469 0.473 0.486 0.500 0.507 0.530 0.559 0.574
|
||||
15 B3u 16 Ag 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
||||
0.593 0.600 0.603 0.605 0.606 0.608 0.623 0.648
|
||||
6 Au 7 B3g 14 B1g 18 Ag 8 B1u 7 B2g 15 B1g 16 B2u
|
||||
0.652 0.664 0.669 0.669 0.673 0.697 0.699 0.717
|
||||
19 Ag 8 B2g 17 B3u 17 B2u 8 B3g 18 B3u 16 B1g 20 Ag
|
||||
0.718 0.732 0.735 0.748 0.759 0.759 0.760 0.766
|
||||
18 B2u 21 Ag 9 B1u 10 B1u 19 B2u 7 Au 19 B3u 17 B1g
|
||||
0.772 0.801 0.824 0.836 0.854 0.863 0.864 0.865
|
||||
22 Ag 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 9 B2g 21 B2u
|
||||
0.888 0.891 0.903 0.906 0.912 0.927 0.940 0.959
|
||||
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 20 B1g 22 B3u
|
||||
0.968 0.982 1.003 1.014 1.023 1.030 1.030 1.043
|
||||
22 B2u 9 Au 24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
||||
1.062 1.066 1.069 1.085 1.112 1.126 1.135 1.143
|
||||
24 B3u 11 B2g 11 B3g 24 B2u 12 B1u 22 B1g 26 Ag 11 Au
|
||||
1.145 1.165 1.169 1.178 1.206 1.217 1.223 1.225
|
||||
13 B1u 25 B3u 12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g
|
||||
1.244 1.266 1.274 1.282 1.293 1.330 1.360 1.365
|
||||
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
||||
1.379 1.396 1.399 1.443 1.474 1.476 1.477 1.485
|
||||
27 B2u 14 B3g 14 B2g 25 B1g 28 B3u 29 Ag 13 Au 28 B2u
|
||||
1.500 1.512 1.538 1.540 1.569 1.593 1.596 1.624
|
||||
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
|
||||
1.643 1.649 1.657 1.678 1.700 1.712 1.725 1.726
|
||||
30 B3u 28 B1g 30 B2u 16 B1u 29 B1g 17 B1u 15 B2g 32 Ag
|
||||
1.727 1.733 1.765 1.823 1.833 1.846 1.849 1.867
|
||||
31 B2u 15 B3g 31 B3u 33 Ag 32 B2u 16 B2g 16 B3g 32 B3u
|
||||
1.876 1.884 1.907 1.912 1.919 1.923 1.924 1.931
|
||||
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
|
||||
1.939 1.954 1.966 1.972 1.984 1.994 2.012 2.045
|
||||
31 B1g 33 B2u 16 Au 36 Ag 19 B1u 32 B1g 37 Ag 17 Au
|
||||
2.049 2.051 2.082 2.097 2.104 2.126 2.129 2.130
|
||||
18 B3g 38 Ag 20 B1u 18 B2g 19 B3g 34 B3u 34 B2u 35 B3u
|
||||
2.134 2.150 2.181 2.185 2.196 2.211 2.218 2.244
|
||||
39 Ag 35 B2u 19 B2g 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g
|
||||
2.259 2.260 2.275 2.293 2.296 2.299 2.304 2.315
|
||||
37 B3u 37 B2u 22 B1u 20 B3g 23 B1u 40 Ag 21 B2g 21 B3g
|
||||
2.334 2.335 2.345 2.379 2.379 2.408 2.418 2.433
|
||||
18 Au 38 B3u 34 B1g 22 B2g 38 B2u 39 B2u 19 Au 41 Ag
|
||||
2.470 2.473 2.476 2.504 2.536 2.548 2.556 2.563
|
||||
22 B3g 39 B3u 35 B1g 40 B2u 24 B1u 36 B1g 20 Au 40 B3u
|
||||
2.595 2.624 2.630 2.631 2.647 2.670 2.679 2.690
|
||||
23 B2g 21 Au 37 B1g 42 Ag 23 B3g 41 B3u 41 B2u 43 Ag
|
||||
2.708 2.711 2.734 2.760 2.787 2.848 2.868 2.884
|
||||
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 46 Ag
|
||||
2.889 2.915 2.927 2.932 2.938 2.963 3.010 3.015
|
||||
42 B3u 43 B2u 40 B1g 43 B3u 23 Au 47 Ag 41 B1g 26 B1u
|
||||
3.044 3.047 3.083 3.134 3.206 3.223 3.298 3.318
|
||||
24 B2g 24 B3g 44 B3u 44 B2u 25 B2g 45 B3u 48 Ag 27 B1u
|
||||
3.340 3.340 3.356 3.366 3.401 3.401 3.436 3.448
|
||||
25 B3g 46 B3u 45 B2u 42 B1g 49 Ag 46 B2u 24 Au 26 B2g
|
||||
3.468 3.473 3.508 3.604 3.614 3.616 3.627 3.638
|
||||
26 B3g 47 B3u 43 B1g 47 B2u 25 Au 27 B2g 27 B3g 48 B2u
|
||||
3.655 3.706 3.708 3.724 3.738 3.742 3.774 3.801
|
||||
44 B1g 48 B3u 28 B1u 29 B1u 50 Ag 49 B2u 51 Ag 45 B1g
|
||||
3.810 3.845 3.866 3.885 3.914 4.025 4.032 4.035
|
||||
49 B3u 50 B2u 50 B3u 26 Au 46 B1g 28 B3g 47 B1g 28 B2g
|
||||
4.072 4.085 4.106 4.122 4.125 4.139 4.147 4.256
|
||||
29 B2g 52 Ag 48 B1g 51 B2u 51 B3u 27 Au 29 B3g 53 Ag
|
||||
4.273 4.273 4.338 4.345 4.368 4.420 4.431 4.431
|
||||
28 Au 30 B1u 54 Ag 49 B1g 30 B3g 52 B2u 30 B2g 29 Au
|
||||
4.443 4.540 4.634 4.636 4.757 4.782 4.785 4.786
|
||||
52 B3u 53 B2u 53 B3u 55 Ag 54 B2u 50 B1g 30 Au 54 B3u
|
||||
4.898 4.961 4.991 5.118 5.131 5.285 5.362 5.362
|
||||
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
||||
5.429 5.480 5.504 5.532 5.617 5.666 5.684 5.717
|
||||
32 B1u 57 Ag 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
||||
5.757 5.793 5.829 5.855 5.862 5.863 5.890 5.904
|
||||
59 Ag 32 B3g 32 B2g 31 Au 56 B2u 57 B3u 35 B1u 60 Ag
|
||||
5.988 6.008 6.056 6.071 6.101 6.112 6.152 6.159
|
||||
33 B2g 58 B3u 57 B2u 36 B1u 61 Ag 33 B3g 32 Au 34 B2g
|
||||
6.174 6.176 6.203 6.223 6.228 6.229 6.260 6.301
|
||||
55 B1g 58 B2u 59 B3u 34 B3g 62 Ag 37 B1u 35 B2g 59 B2u
|
||||
6.322 6.348 6.353 6.373 6.387 6.389 6.401 6.416
|
||||
60 B2u 56 B1g 38 B1u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag
|
||||
6.423 6.479 6.482 6.498 6.511 6.538 6.566 6.615
|
||||
57 B1g 36 B3g 39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u
|
||||
6.637 6.638 6.653 6.661 6.718 6.729 6.748 6.768
|
||||
62 B3u 37 B3g 58 B1g 65 Ag 66 Ag 62 B2u 35 Au 63 B3u
|
||||
6.808 6.834 6.865 6.891 6.922 6.945 6.949 6.983
|
||||
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 67 Ag 39 B2g 60 B1g
|
||||
7.043 7.107 7.129 7.140 7.152 7.174 7.192 7.214
|
||||
38 B3g 61 B1g 36 Au 65 B3u 41 B1u 64 B2u 40 B2g 39 B3g
|
||||
7.290 7.309 7.362 7.373 7.422 7.426 7.446 7.463
|
||||
66 B3u 37 Au 40 B3g 65 B2u 68 Ag 62 B1g 66 B2u 38 Au
|
||||
7.466 7.541 7.586 7.628 7.659 7.685 7.732 7.845
|
||||
67 B2u 63 B1g 67 B3u 39 Au 69 Ag 41 B2g 68 B2u 42 B1u
|
||||
7.867 7.913 7.927 8.007 8.012 8.015 8.060 8.066
|
||||
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
||||
8.131 8.187 8.190 8.283 8.285 8.297 8.356 8.374
|
||||
71 Ag 42 B3g 42 B2g 66 B1g 69 B2u 41 Au 43 B2g 67 B1g
|
||||
8.444 8.494 8.551 8.582 8.588 8.673 8.681 8.685
|
||||
42 Au 72 Ag 70 B3u 70 B2u 68 B1g 44 B1u 71 B3u 43 B3g
|
||||
8.776 8.797 8.804 8.885 8.934 8.935 8.974 9.000
|
||||
71 B2u 73 Ag 69 B1g 44 B2g 72 B2u 74 Ag 45 B1u 72 B3u
|
||||
9.003 9.032 9.075 9.087 9.095 9.138 9.139 9.182
|
||||
44 B3g 43 Au 70 B1g 73 B3u 45 B2g 45 B3g 73 B2u 44 Au
|
||||
9.284 9.318 9.351 9.379 9.401 9.460 9.480 9.540
|
||||
75 Ag 74 B3u 71 B1g 45 Au 76 Ag 74 B2u 72 B1g 75 B3u
|
||||
9.559 9.629 9.976 9.997 10.015 10.095 10.105 10.106
|
||||
73 B1g 46 B1u 74 B1g 75 B2u 46 B2g 46 B3g 76 B3u 76 B2u
|
||||
10.237 10.366 10.383 10.474 10.681 10.937 10.987 11.089
|
||||
77 Ag 78 Ag 75 B1g 77 B2u 77 B3u 46 Au 78 B3u 78 B2u
|
||||
11.097 11.616 11.872 11.968 12.209 12.841 24.906 25.071
|
||||
76 B1g 79 Ag 77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
||||
25.182 25.404
|
||||
79 B1g 80 B3u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C 0.597407 0.596696
|
||||
2 C 0.597407 0.596696
|
||||
3 C 0.597407 0.596696
|
||||
4 C 0.597407 0.596696
|
||||
5 H -0.597407 -0.096696
|
||||
6 H -0.597407 -0.096696
|
||||
7 H -0.597407 -0.096696
|
||||
8 H -0.597407 -0.096696
|
||||
--------------------------------------------------------
|
||||
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 -20.6020 XY 0.0000 YY -22.4762
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.2908
|
||||
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 -134.1783 XXXY 0.0000 XXYY -31.9000
|
||||
XYYY 0.0000 YYYY -116.3778 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -32.4910 XYZZ -0.0000 YYZZ -29.6932
|
||||
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.2853
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar216:28:012021TueMar216:28:012021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 13671.30s(wall), 13662.50s(cpu)
|
||||
Tue Mar 2 16:28:01 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
6
SF-TDDFT/M11/AVQZ/q_chem
Normal file
6
SF-TDDFT/M11/AVQZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-M11
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_M11_avqz.inp CBD_sf_td_M11_avqz.log
|
||||
49
SF-TDDFT/M11/AVQZ/slurm-1154995.out
Normal file
49
SF-TDDFT/M11/AVQZ/slurm-1154995.out
Normal file
@ -0,0 +1,49 @@
|
||||
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-TDDFT/M11/AVQZ
|
||||
input file: CBD_sf_td_M11_avqz.inp
|
||||
output file: CBD_sf_td_M11_avqz.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: qchem38802
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem38802
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem38802
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem38802
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38802/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem38802.0 -- /mnt/beegfs/tmpdir/qchem38802.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem38802
|
||||
30
SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp
Normal file
30
SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp
Normal file
@ -0,0 +1,30 @@
|
||||
$comment
|
||||
SF-M11
|
||||
$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 = M11
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
541
SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log
Normal file
541
SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log
Normal file
@ -0,0 +1,541 @@
|
||||
|
||||
Running Job 1 of 1 CBD_sf_td_M11_avtz.inp
|
||||
qchem CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/
|
||||
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 Tue Mar 2 12:04:21 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem38207//
|
||||
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-M11
|
||||
$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 = M11
|
||||
BASIS = aug-cc-pVTZ
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 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
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
|
||||
Correlation: 1.0000 M11
|
||||
Using SG-3 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.8196153224 1.21e-02
|
||||
2 -154.5538169145 9.38e-04
|
||||
3 -154.5770945703 5.37e-04
|
||||
4 -154.5873378756 1.03e-04
|
||||
5 -154.5878140494 1.05e-05
|
||||
6 -154.5878225255 2.53e-06
|
||||
7 -154.5878229986 6.25e-07
|
||||
8 -154.5878230582 1.26e-07
|
||||
9 -154.5878230492 2.74e-08
|
||||
10 -154.5878230342 1.02e-08
|
||||
11 -154.5878230844 1.47e-08
|
||||
12 -154.5878230625 3.79e-09
|
||||
13 -154.5878230840 7.92e-09
|
||||
14 -154.5878230617 4.75e-09
|
||||
15 -154.5878230507 1.61e-09
|
||||
16 -154.5878230731 3.43e-09
|
||||
17 -154.5878230407 4.55e-09
|
||||
18 -154.5878230812 2.02e-09
|
||||
19 -154.5878230324 8.19e-09
|
||||
20 -154.5878230491 3.75e-09
|
||||
21 -154.5878230806 2.10e-09
|
||||
22 -154.5878230685 1.18e-09
|
||||
23 -154.5878230425 7.69e-09
|
||||
24 -154.5878230698 2.34e-09
|
||||
25 -154.5878230401 6.99e-09
|
||||
26 -154.5878230898 3.55e-09
|
||||
27 -154.5878230378 3.13e-09
|
||||
28 -154.5878230625 1.91e-09
|
||||
29 -154.5878230761 4.16e-09
|
||||
30 -154.5878230558 1.41e-09
|
||||
31 -154.5878230679 1.13e-09
|
||||
32 -154.5878230387 2.69e-09
|
||||
33 -154.5878230527 3.24e-09
|
||||
34 -154.5878230650 1.09e-09
|
||||
35 -154.5878230819 2.34e-09
|
||||
36 -154.5878230497 1.56e-09
|
||||
37 -154.5878230496 1.46e-09
|
||||
38 -154.5878230685 1.12e-09
|
||||
39 -154.5878230487 6.88e-09
|
||||
40 -154.5878230520 3.99e-09
|
||||
41 -154.5878230801 6.05e-09
|
||||
42 -154.5878230606 1.87e-09
|
||||
43 -154.5878230573 2.91e-09
|
||||
44 -154.5878230597 4.38e-09
|
||||
45 -154.5878230728 1.22e-09
|
||||
46 -154.5878230482 4.46e-09
|
||||
47 -154.5878230527 2.71e-09
|
||||
48 -154.5878230849 6.08e-09
|
||||
49 -154.5878230804 2.30e-09
|
||||
50 -154.5878230588 3.79e-09
|
||||
51 -154.5878230480 7.54e-09
|
||||
52 -154.5878230758 2.97e-09
|
||||
53 -154.5878230505 2.22e-09
|
||||
54 -154.5878230661 1.07e-09
|
||||
55 -154.5878230880 5.26e-09
|
||||
56 -154.5878230683 7.28e-09
|
||||
57 -154.5878230455 2.74e-09
|
||||
58 -154.5878230258 6.74e-09
|
||||
59 -154.5878230584 3.73e-09
|
||||
60 -154.5878230557 9.59e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 1347.43s wall 1348.00s
|
||||
<S^2> = 2.004946522
|
||||
SCF energy in the final basis set = -154.5878230557
|
||||
Total energy in the final basis set = -154.5878230557
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.003704 0.000814
|
||||
2 0 8 0.001312 0.000464
|
||||
3 0 8 0.002929 0.001396
|
||||
4 0 8 0.001347 0.000518
|
||||
5 0 8 0.000231 0.000112
|
||||
6 3 5 0.000058 0.000027
|
||||
7 6 2 0.000025 0.000019
|
||||
8 7 1 0.000012 0.000008
|
||||
9 7 1 0.000006 0.000002
|
||||
10 8 0 0.000005 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -1.5789
|
||||
Total energy for state 1: -154.64584649 au
|
||||
<S**2> : 0.0255
|
||||
S( 2) --> S( 1) amplitude = 0.9522 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.2334 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = -0.0198
|
||||
Total energy for state 2: -154.58855250 au
|
||||
<S**2> : 2.0112
|
||||
S( 1) --> S( 1) amplitude = -0.6751 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.1769 alpha
|
||||
S( 2) --> V( 3) amplitude = 0.4953 alpha
|
||||
S( 2) --> V( 12) amplitude = -0.5061 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.0721
|
||||
Total energy for state 3: -154.54842255 au
|
||||
<S**2> : 0.0231
|
||||
S( 1) --> S( 1) amplitude = -0.6900 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.1625 alpha
|
||||
S( 2) --> V( 3) amplitude = -0.5338 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.4540 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 2.4073
|
||||
Total energy for state 4: -154.49935537 au
|
||||
<S**2> : 1.0079
|
||||
S( 2) --> S( 2) amplitude = 0.9596 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.2420 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 2.7212
|
||||
Total energy for state 5: -154.48782258 au
|
||||
<S**2> : 0.0447
|
||||
S( 1) --> V( 3) amplitude = -0.6963 alpha
|
||||
S( 1) --> V( 12) amplitude = 0.6777 alpha
|
||||
S( 2) --> S( 1) amplitude = -0.1784 alpha
|
||||
|
||||
Excited state 6: excitation energy (eV) = 2.8211
|
||||
Total energy for state 6: -154.48415012 au
|
||||
<S**2> : 1.0094
|
||||
S( 2) --> V( 1) amplitude = 0.9521 alpha
|
||||
S( 2) --> V( 10) amplitude = -0.1999 alpha
|
||||
S( 2) --> V( 13) amplitude = -0.1828 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 2.9724
|
||||
Total energy for state 7: -154.47859014 au
|
||||
<S**2> : 1.0070
|
||||
S( 2) --> V( 2) amplitude = 0.9326 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.2222 alpha
|
||||
S( 2) --> V( 14) amplitude = -0.2021 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 3.0847
|
||||
Total energy for state 8: -154.47446396 au
|
||||
<S**2> : 1.0072
|
||||
S( 2) --> V( 5) amplitude = 0.9949 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 793.06s
|
||||
System time 0.00s
|
||||
Wall time 794.48s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.751 -0.652
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.645 -0.515 -0.515 -0.511 -0.426 -0.325 -0.240
|
||||
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
-0.001 0.006 0.008 0.023 0.057 0.062 0.074 0.075
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 2 B2g
|
||||
0.076 0.078 0.081 0.086 0.103 0.103 0.104 0.118
|
||||
7 Ag 5 B2u 2 B3g 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.124 0.137 0.169 0.187 0.191 0.213 0.239 0.239
|
||||
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||||
0.241 0.256 0.260 0.283 0.284 0.284 0.288 0.295
|
||||
3 B1u 7 B1g 10 Ag 11 Ag 9 B3u 3 B2g 3 B3g 9 B2u
|
||||
0.313 0.316 0.322 0.345 0.351 0.352 0.353 0.354
|
||||
8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
|
||||
0.367 0.384 0.403 0.413 0.420 0.423 0.430 0.437
|
||||
11 B3u 13 Ag 9 B1g 12 B3u 14 Ag 11 B2u 4 Au 12 B2u
|
||||
0.446 0.448 0.448 0.450 0.488 0.493 0.508 0.517
|
||||
5 B1u 10 B1g 13 B3u 13 B2u 6 B1u 5 Au 11 B1g 5 B2g
|
||||
0.528 0.531 0.564 0.564 0.622 0.632 0.636 0.647
|
||||
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 14 B1g
|
||||
0.654 0.666 0.668 0.683 0.719 0.735 0.749 0.790
|
||||
15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||
0.798 0.809 0.811 0.840 0.840 0.847 0.848 0.854
|
||||
15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 17 B3u 7 B2g 17 B2u
|
||||
0.870 0.882 0.921 0.925 0.930 0.935 0.936 0.944
|
||||
16 B1g 19 Ag 8 B2g 20 Ag 9 B1u 8 B3g 18 B3u 18 B2u
|
||||
0.950 1.003 1.005 1.010 1.020 1.028 1.043 1.063
|
||||
17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au 22 Ag 20 B2u
|
||||
1.072 1.080 1.084 1.114 1.121 1.137 1.148 1.149
|
||||
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 21 B3u 10 B2g
|
||||
1.152 1.166 1.209 1.242 1.263 1.267 1.289 1.306
|
||||
10 B3g 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||||
1.309 1.334 1.360 1.398 1.400 1.415 1.425 1.436
|
||||
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B3g
|
||||
1.446 1.522 1.544 1.569 1.573 1.583 1.622 1.645
|
||||
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
||||
1.647 1.671 1.687 1.698 1.720 1.727 1.753 1.780
|
||||
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
||||
1.802 1.806 1.811 1.820 1.872 1.882 1.904 1.905
|
||||
13 B2g 25 B1g 13 B3g 26 B2u 27 B3u 28 Ag 26 B1g 27 B2u
|
||||
1.922 1.990 2.009 2.055 2.058 2.092 2.148 2.173
|
||||
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
||||
2.193 2.195 2.221 2.265 2.388 2.499 2.523 2.601
|
||||
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
||||
2.718 2.740 2.781 2.809 2.861 2.892 2.923 2.950
|
||||
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||
2.952 2.959 3.001 3.044 3.044 3.075 3.081 3.177
|
||||
31 B3u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 34 Ag 16 B2g
|
||||
3.210 3.237 3.255 3.260 3.266 3.307 3.308 3.309
|
||||
32 B2u 31 B1g 16 B3g 19 B1u 35 Ag 17 B3g 33 B3u 36 Ag
|
||||
3.358 3.385 3.396 3.442 3.492 3.502 3.503 3.524
|
||||
33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 34 B2u 32 B1g 34 B3u
|
||||
3.529 3.578 3.593 3.594 3.649 3.676 3.708 3.712
|
||||
18 B3g 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 35 B2u 17 Au
|
||||
3.743 3.758 3.768 3.779 3.793 3.801 3.895 3.911
|
||||
36 B3u 19 B3g 36 B2u 39 Ag 20 B2g 34 B1g 37 B3u 35 B1g
|
||||
3.917 3.925 3.951 3.971 4.002 4.039 4.062 4.084
|
||||
20 B3g 40 Ag 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
||||
4.170 4.195 4.278 4.304 4.307 4.311 4.327 4.357
|
||||
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
||||
4.383 4.484 4.553 4.579 4.616 4.740 4.743 4.744
|
||||
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 21 Au 42 Ag 22 B3g
|
||||
4.774 4.783 4.856 4.863 4.880 4.959 5.054 5.144
|
||||
39 B1g 23 B1u 41 B3u 22 Au 41 B2u 40 B1g 43 Ag 42 B3u
|
||||
5.169 5.216 5.349 5.374 5.412 5.417 5.471 5.703
|
||||
23 B2g 23 B3g 41 B1g 42 B2u 42 B1g 44 Ag 43 B2u 43 B3u
|
||||
5.769 5.776 5.834 5.996 6.017 6.496 6.581 6.688
|
||||
44 B3u 45 Ag 23 Au 44 B2u 43 B1g 45 B3u 44 B1g 45 B2u
|
||||
7.421 14.048 16.225 16.662 16.688
|
||||
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.442 -10.442 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.626 -0.499 -0.495 -0.425 -0.412
|
||||
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||||
-- Virtual --
|
||||
-0.034 -0.025 -0.015 -0.009 0.008 0.011 0.022 0.034
|
||||
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 3 B1g 2 B1u 6 Ag
|
||||
0.044 0.054 0.056 0.060 0.062 0.064 0.092 0.092
|
||||
2 B2g 7 Ag 1 Au 5 B2u 5 B3u 2 B3g 6 B2u 6 B3u
|
||||
0.095 0.100 0.110 0.135 0.145 0.192 0.200 0.205
|
||||
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
||||
0.212 0.223 0.229 0.239 0.250 0.267 0.267 0.276
|
||||
6 B1g 3 B1u 8 B2u 7 B1g 10 Ag 3 B2g 3 B3g 9 B3u
|
||||
0.281 0.288 0.308 0.309 0.321 0.332 0.336 0.338
|
||||
11 Ag 9 B2u 4 B1u 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
|
||||
0.347 0.347 0.358 0.375 0.399 0.404 0.406 0.412
|
||||
10 B2u 3 Au 11 B3u 13 Ag 4 Au 9 B1g 12 B3u 11 B2u
|
||||
0.413 0.435 0.437 0.438 0.442 0.447 0.464 0.494
|
||||
14 Ag 12 B2u 13 B2u 13 B3u 10 B1g 5 B1u 5 Au 11 B1g
|
||||
0.498 0.513 0.517 0.525 0.536 0.551 0.620 0.622
|
||||
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 14 B2u
|
||||
0.624 0.627 0.640 0.652 0.668 0.689 0.711 0.726
|
||||
14 B1g 16 Ag 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||
0.753 0.789 0.798 0.800 0.820 0.832 0.841 0.842
|
||||
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
||||
0.845 0.850 0.861 0.880 0.923 0.929 0.934 0.936
|
||||
18 Ag 17 B2u 16 B1g 19 Ag 8 B2g 20 Ag 8 B3g 9 B1u
|
||||
0.941 0.943 0.946 1.007 1.010 1.011 1.019 1.035
|
||||
18 B3u 18 B2u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
|
||||
1.041 1.055 1.067 1.074 1.080 1.122 1.129 1.132
|
||||
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 19 B1g 9 B3g
|
||||
1.144 1.157 1.159 1.162 1.203 1.254 1.256 1.264
|
||||
21 B3u 10 B2g 21 B2u 10 B3g 20 B1g 11 B1u 21 B1g 23 Ag
|
||||
1.290 1.309 1.315 1.334 1.353 1.401 1.404 1.414
|
||||
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
||||
1.435 1.463 1.474 1.510 1.553 1.579 1.588 1.596
|
||||
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 26 Ag 13 B1u 24 B2u
|
||||
1.643 1.652 1.663 1.686 1.687 1.713 1.741 1.751
|
||||
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
||||
1.756 1.773 1.807 1.819 1.828 1.835 1.867 1.877
|
||||
24 B1g 26 B3u 25 B1g 26 B2u 13 B2g 13 B3g 28 Ag 27 B3u
|
||||
1.911 1.911 1.932 2.006 2.010 2.051 2.074 2.080
|
||||
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
||||
2.175 2.176 2.189 2.225 2.232 2.264 2.400 2.527
|
||||
29 B2u 13 Au 27 B1g 28 B1g 14 Au 29 B3u 30 Ag 30 B2u
|
||||
2.557 2.600 2.722 2.745 2.774 2.867 2.878 2.917
|
||||
15 B1u 29 B1g 31 Ag 30 B3u 30 B1g 32 Ag 15 B2g 31 B3u
|
||||
2.920 2.946 2.976 2.985 3.016 3.045 3.058 3.092
|
||||
16 B1u 17 B1u 33 Ag 15 B3g 31 B2u 15 Au 18 B1u 32 B3u
|
||||
3.096 3.179 3.213 3.216 3.227 3.268 3.274 3.280
|
||||
34 Ag 16 B2g 31 B1g 32 B2u 35 Ag 19 B1u 36 Ag 16 B3g
|
||||
3.299 3.313 3.371 3.378 3.406 3.463 3.476 3.478
|
||||
17 B3g 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 32 B1g
|
||||
3.502 3.517 3.551 3.594 3.603 3.614 3.671 3.677
|
||||
34 B2u 34 B3u 18 B3g 19 B2g 33 B1g 35 B3u 38 Ag 16 Au
|
||||
3.683 3.702 3.740 3.752 3.795 3.806 3.819 3.844
|
||||
35 B2u 17 Au 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
||||
3.853 3.879 3.923 3.929 3.936 3.950 4.042 4.043
|
||||
37 B3u 40 Ag 38 B3u 20 B3g 37 B2u 35 B1g 18 Au 21 B1u
|
||||
4.069 4.078 4.163 4.183 4.272 4.275 4.293 4.324
|
||||
38 B2u 19 Au 39 B3u 36 B1g 39 B2u 40 B3u 37 B1g 40 B2u
|
||||
4.348 4.357 4.366 4.474 4.526 4.576 4.593 4.710
|
||||
21 B2g 38 B1g 20 Au 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
||||
4.716 4.725 4.755 4.762 4.818 4.825 4.891 4.898
|
||||
39 B1g 21 Au 22 B3g 23 B1u 41 B3u 41 B2u 40 B1g 22 Au
|
||||
5.007 5.097 5.161 5.213 5.285 5.302 5.334 5.344
|
||||
43 Ag 42 B3u 23 B2g 23 B3g 42 B2u 41 B1g 44 Ag 42 B1g
|
||||
5.412 5.608 5.636 5.691 5.850 5.893 5.906 6.326
|
||||
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 43 B1g 44 B2u 45 B3u
|
||||
6.506 6.511 7.280 14.031 16.201 16.623 16.664
|
||||
44 B1g 45 B2u 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 0.117249 0.560862
|
||||
2 C 0.117249 0.560862
|
||||
3 C 0.117249 0.560862
|
||||
4 C 0.117249 0.560862
|
||||
5 H -0.117249 -0.060862
|
||||
6 H -0.117249 -0.060862
|
||||
7 H -0.117249 -0.060862
|
||||
8 H -0.117249 -0.060862
|
||||
--------------------------------------------------------
|
||||
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 -20.5518 XY -0.0000 YY -22.4331
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.3637
|
||||
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 -133.7967 XXXY -0.0000 XXYY -31.7905
|
||||
XYYY -0.0000 YYYY -116.1815 XXXZ 0.0000
|
||||
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -32.5414 XYZZ -0.0000 YYZZ -29.8034
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.6330
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:40:052021TueMar212:40:052021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 2143.29s(wall), 2141.01s(cpu)
|
||||
Tue Mar 2 12:40:05 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
6
SF-TDDFT/M11/AVTZ/q_chem
Normal file
6
SF-TDDFT/M11/AVTZ/q_chem
Normal file
@ -0,0 +1,6 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-M11
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
qchem CBD_sf_td_M11_avtz.inp CBD_sf_td_M11_avtz.log
|
||||
49
SF-TDDFT/M11/AVTZ/slurm-1154994.out
Normal file
49
SF-TDDFT/M11/AVTZ/slurm-1154994.out
Normal file
@ -0,0 +1,49 @@
|
||||
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-TDDFT/M11/AVTZ
|
||||
input file: CBD_sf_td_M11_avtz.inp
|
||||
output file: CBD_sf_td_M11_avtz.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: qchem38207
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem38207
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem38207
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem38207
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38207/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem38207.0 -- /mnt/beegfs/tmpdir/qchem38207.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem38207
|
||||
32
SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp
Normal file
32
SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp
Normal file
@ -0,0 +1,32 @@
|
||||
$comment
|
||||
SF-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
BASIS = 6-31+G*
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
PURECART = 1111
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 20
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
477
SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.log
Normal file
477
SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.log
Normal file
@ -0,0 +1,477 @@
|
||||
|
||||
Running Job 1 of 1 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp
|
||||
qchem 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp_31441.0 /mnt/beegfs/tmpdir/qchem31441/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp_31441.0 /mnt/beegfs/tmpdir/qchem31441/
|
||||
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 Tue Mar 2 08:19:07 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem31441//
|
||||
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-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
BASIS = 6-31+G*
|
||||
SCF_CONVERGENCE = 9
|
||||
THRESH = 12
|
||||
PURECART = 1111
|
||||
MAX_SCF_CYCLES = 100
|
||||
MAX_CIS_CYCLES = 100
|
||||
SPIN_FLIP = TRUE
|
||||
UNRESTRICTED = TRUE
|
||||
CIS_N_ROOTS = 20
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
|
||||
Q-Chem warning in module forms1/BasisType.C, line 1983:
|
||||
|
||||
You are not using the predefined 5D/6D in this basis set.
|
||||
|
||||
Requested basis set is 6-31+G(d)
|
||||
There are 28 shells and 80 basis functions
|
||||
|
||||
Total QAlloc Memory Limit 5000 MB
|
||||
Mega-Array Size 188 MB
|
||||
MEM_STATIC part 192 MB
|
||||
|
||||
Distance Matrix (Angstroms)
|
||||
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||
C ( 2) 1.564971
|
||||
C ( 3) 1.344160 2.062983
|
||||
C ( 4) 2.062983 1.344160 1.564971
|
||||
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||||
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||||
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||||
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||||
H ( 7)
|
||||
H ( 8) 3.084555
|
||||
|
||||
A cutoff of 1.0D-12 yielded 406 shell pairs
|
||||
There are 3352 function pairs ( 3702 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 2.41E-05
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: wPBE + LR-HF Correlation: PBE
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.7220496810 3.94e-02
|
||||
2 -154.4883089995 2.13e-03
|
||||
3 -154.5070703769 7.81e-04
|
||||
4 -154.5091992666 2.85e-04
|
||||
5 -154.5095301306 3.20e-05
|
||||
6 -154.5095399505 1.00e-05
|
||||
7 -154.5095410616 2.65e-06
|
||||
8 -154.5095411438 4.83e-07
|
||||
9 -154.5095411469 7.97e-08
|
||||
10 -154.5095411461 1.57e-08
|
||||
11 -154.5095411456 3.22e-09
|
||||
12 -154.5095411466 5.73e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 5.03s wall 6.00s
|
||||
<S^2> = 2.005497392
|
||||
SCF energy in the final basis set = -154.5095411466
|
||||
Total energy in the final basis set = -154.5095411466
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 20 0.019920 0.001553
|
||||
2 0 20 0.006194 0.001062
|
||||
3 0 20 0.002137 0.000645
|
||||
4 0 20 0.002024 0.001226
|
||||
5 4 16 0.000461 0.000177
|
||||
6 9 11 0.003950 0.002135
|
||||
7 13 7 0.001612 0.000608
|
||||
8 14 6 0.000450 0.000201
|
||||
9 15 5 0.000087 0.000038
|
||||
10 17 3 0.000021 0.000008
|
||||
11 20 0 0.000008 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.7048
|
||||
Total energy for state 1: -154.53544256 au
|
||||
<S**2> : 0.0164
|
||||
S( 2) --> S( 1) amplitude = 0.9844 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 1.2125
|
||||
Total energy for state 2: -154.46498345 au
|
||||
<S**2> : 1.9831
|
||||
S( 1) --> S( 1) amplitude = 0.6194 alpha
|
||||
S( 2) --> S( 2) amplitude = 0.7516 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.2039 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.7404
|
||||
Total energy for state 3: -154.44558278 au
|
||||
<S**2> : 0.0347
|
||||
S( 1) --> S( 1) amplitude = 0.7703 alpha
|
||||
S( 2) --> S( 2) amplitude = -0.6081 alpha
|
||||
S( 2) --> V( 12) amplitude = -0.1509 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.6480
|
||||
Total energy for state 4: -154.37548015 au
|
||||
<S**2> : 0.0283
|
||||
S( 1) --> S( 2) amplitude = 0.9554 alpha
|
||||
S( 1) --> V( 12) amplitude = 0.2650 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.3522
|
||||
Total energy for state 5: -154.34960221 au
|
||||
<S**2> : 1.0142
|
||||
D( 13) --> S( 1) amplitude = 0.9792
|
||||
|
||||
Excited state 6: excitation energy (eV) = 4.9376
|
||||
Total energy for state 6: -154.32808724 au
|
||||
<S**2> : 1.0090
|
||||
S( 2) --> V( 1) amplitude = 0.9012 alpha
|
||||
S( 2) --> V( 7) amplitude = -0.2512 alpha
|
||||
S( 2) --> V( 14) amplitude = 0.1971 alpha
|
||||
S( 2) --> V( 17) amplitude = 0.2763 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.9816
|
||||
Total energy for state 7: -154.32647054 au
|
||||
<S**2> : 1.0115
|
||||
S( 2) --> V( 3) amplitude = 0.9610 alpha
|
||||
S( 2) --> V( 10) amplitude = -0.2124 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 5.1738
|
||||
Total energy for state 8: -154.31940885 au
|
||||
<S**2> : 1.0133
|
||||
S( 2) --> V( 2) amplitude = 0.9693 alpha
|
||||
S( 2) --> V( 15) amplitude = 0.1633 alpha
|
||||
|
||||
Excited state 9: excitation energy (eV) = 5.6038
|
||||
Total energy for state 9: -154.30360392 au
|
||||
<S**2> : 1.0060
|
||||
D( 10) --> S( 1) amplitude = 0.5614
|
||||
S( 2) --> V( 8) amplitude = 0.6400 alpha
|
||||
S( 2) --> V( 18) amplitude = 0.5157 alpha
|
||||
|
||||
Excited state 10: excitation energy (eV) = 5.7520
|
||||
Total energy for state 10: -154.29815750 au
|
||||
<S**2> : 1.0092
|
||||
S( 2) --> V( 5) amplitude = 0.9963 alpha
|
||||
|
||||
Excited state 11: excitation energy (eV) = 5.9482
|
||||
Total energy for state 11: -154.29094990 au
|
||||
<S**2> : 1.0092
|
||||
S( 2) --> V( 3) amplitude = 0.2012 alpha
|
||||
S( 2) --> V( 10) amplitude = 0.9577 alpha
|
||||
|
||||
Excited state 12: excitation energy (eV) = 5.9673
|
||||
Total energy for state 12: -154.29024521 au
|
||||
<S**2> : 1.0124
|
||||
S( 2) --> V( 4) amplitude = 0.9561 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.1998 alpha
|
||||
|
||||
Excited state 13: excitation energy (eV) = 6.2384
|
||||
Total energy for state 13: -154.28028419 au
|
||||
<S**2> : 1.0221
|
||||
D( 12) --> S( 1) amplitude = -0.9768
|
||||
D( 12) --> V( 9) amplitude = 0.1554
|
||||
|
||||
Excited state 14: excitation energy (eV) = 6.3516
|
||||
Total energy for state 14: -154.27612254 au
|
||||
<S**2> : 1.0158
|
||||
D( 11) --> S( 1) amplitude = 0.4865
|
||||
D( 13) --> S( 2) amplitude = -0.8325
|
||||
D( 13) --> V( 12) amplitude = -0.2327
|
||||
|
||||
Excited state 15: excitation energy (eV) = 6.3867
|
||||
Total energy for state 15: -154.27483497 au
|
||||
<S**2> : 1.0113
|
||||
S( 2) --> V( 6) amplitude = 0.9832 alpha
|
||||
|
||||
Excited state 16: excitation energy (eV) = 6.4766
|
||||
Total energy for state 16: -154.27152888 au
|
||||
<S**2> : 1.0109
|
||||
S( 2) --> V( 1) amplitude = 0.3712 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.7653 alpha
|
||||
S( 2) --> V( 17) amplitude = -0.4617 alpha
|
||||
S( 2) --> V( 22) amplitude = 0.1673 alpha
|
||||
|
||||
Excited state 17: excitation energy (eV) = 6.8597
|
||||
Total energy for state 17: -154.25745034 au
|
||||
<S**2> : 1.0095
|
||||
D( 11) --> S( 1) amplitude = 0.8518
|
||||
D( 13) --> S( 2) amplitude = 0.4754
|
||||
|
||||
Excited state 18: excitation energy (eV) = 7.0828
|
||||
Total energy for state 18: -154.24925145 au
|
||||
<S**2> : 1.0062
|
||||
S( 2) --> V( 9) amplitude = 0.9859 alpha
|
||||
|
||||
Excited state 19: excitation energy (eV) = 7.1139
|
||||
Total energy for state 19: -154.24811146 au
|
||||
<S**2> : 1.0209
|
||||
S( 1) --> V( 1) amplitude = 0.8538 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.2675 alpha
|
||||
S( 1) --> V( 14) amplitude = 0.1974 alpha
|
||||
S( 1) --> V( 17) amplitude = 0.2514 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.2732 alpha
|
||||
|
||||
Excited state 20: excitation energy (eV) = 7.1881
|
||||
Total energy for state 20: -154.24538280 au
|
||||
<S**2> : 1.0049
|
||||
D( 10) --> S( 1) amplitude = 0.7794
|
||||
S( 2) --> V( 8) amplitude = -0.5754 alpha
|
||||
S( 2) --> V( 18) amplitude = -0.1612 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 5.35s
|
||||
System time 0.00s
|
||||
Wall time 8.23s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.167 -10.167 -10.166 -10.166 -1.062 -0.854 -0.783 -0.672
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.669 -0.546 -0.534 -0.531 -0.450 -0.348 -0.259
|
||||
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.079 0.082 0.083 0.099 0.114 0.123 0.136 0.153
|
||||
4 B3u 4 B2u 5 Ag 3 B1g 1 Au 2 B1u 6 Ag 2 B2g
|
||||
0.159 0.160 0.161 0.169 0.217 0.217 0.240 0.242
|
||||
5 B3u 7 Ag 2 B3g 5 B2u 4 B1g 2 Au 6 B3u 6 B2u
|
||||
0.261 0.277 0.303 0.346 0.359 0.377 0.441 0.443
|
||||
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
|
||||
0.693 0.706 0.787 0.791 0.799 0.813 0.821 0.865
|
||||
9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au
|
||||
0.887 0.945 0.969 0.981 1.037 1.056 1.136 1.145
|
||||
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
||||
1.194 1.310 1.348 1.394 1.407 1.468 1.619 1.682
|
||||
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
||||
1.741 1.762 1.856 2.017 2.137 2.139 2.199 2.371
|
||||
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||||
2.421 2.509 2.556 2.604 2.684 2.773 2.858 3.068
|
||||
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||||
3.158
|
||||
15 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.160 -10.160 -10.160 -10.159 -1.037 -0.821 -0.753 -0.663
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.653 -0.526 -0.519 -0.441 -0.426
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
-0.012 0.053 0.080 0.083 0.085 0.100 0.130 0.137
|
||||
1 B2g 1 B3g 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 6 Ag
|
||||
0.161 0.164 0.166 0.168 0.170 0.186 0.217 0.246
|
||||
5 B3u 1 Au 2 B2g 7 Ag 5 B2u 2 B3g 4 B1g 6 B3u
|
||||
0.250 0.281 0.282 0.287 0.307 0.360 0.375 0.381
|
||||
6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
|
||||
0.451 0.451 0.702 0.729 0.799 0.819 0.824 0.839
|
||||
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
||||
0.865 0.901 0.903 0.959 0.977 0.995 1.048 1.064
|
||||
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
||||
1.152 1.155 1.213 1.327 1.357 1.421 1.436 1.517
|
||||
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||||
1.662 1.723 1.751 1.784 1.873 2.052 2.160 2.176
|
||||
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
|
||||
2.234 2.412 2.462 2.529 2.596 2.614 2.707 2.812
|
||||
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
||||
2.879 3.077 3.168
|
||||
15 B2u 14 B1g 15 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.223235 0.533042
|
||||
2 C -0.223235 0.533042
|
||||
3 C -0.223235 0.533042
|
||||
4 C -0.223235 0.533042
|
||||
5 H 0.223235 -0.033042
|
||||
6 H 0.223235 -0.033042
|
||||
7 H 0.223235 -0.033042
|
||||
8 H 0.223235 -0.033042
|
||||
--------------------------------------------------------
|
||||
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 -20.4124 XY 0.0000 YY -22.2417
|
||||
XZ -0.0000 YZ 0.0000 ZZ -27.2941
|
||||
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 -132.5287 XXXY 0.0000 XXYY -31.7468
|
||||
XYYY 0.0000 YYYY -115.0951 XXXZ -0.0000
|
||||
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||||
XXZZ -32.4348 XYZZ -0.0000 YYZZ -29.6669
|
||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9687
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar208:19:212021TueMar208:19:212021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
||||
|
||||
Total job time: 14.31s(wall), 10.48s(cpu)
|
||||
Tue Mar 2 08:19:21 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
31
SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.inp
Normal file
31
SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.inp
Normal file
@ -0,0 +1,31 @@
|
||||
$comment
|
||||
SF-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
BASIS = aug-cc-pVDZ
|
||||
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
|
||||
498
SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.log
Normal file
498
SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.log
Normal file
@ -0,0 +1,498 @@
|
||||
|
||||
Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp
|
||||
qchem AVDZ/CBD_sf_td_blyp_avdz.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/
|
||||
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 Tue Mar 2 08:21:25 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem31881//
|
||||
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-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
BASIS = aug-cc-pVDZ
|
||||
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-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) 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 1596 shell pairs
|
||||
There are 8396 function pairs ( 9496 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 1.04E-05
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: wPBE + LR-HF Correlation: PBE
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.7881826250 2.55e-02
|
||||
2 -154.4987538232 1.52e-03
|
||||
3 -154.5202162546 6.81e-04
|
||||
4 -154.5243110028 1.83e-04
|
||||
5 -154.5246950342 1.99e-05
|
||||
6 -154.5247043412 6.68e-06
|
||||
7 -154.5247056139 1.80e-06
|
||||
8 -154.5247057116 3.37e-07
|
||||
9 -154.5247057135 5.79e-08
|
||||
10 -154.5247057138 1.30e-08
|
||||
11 -154.5247057135 2.79e-09
|
||||
12 -154.5247057141 5.33e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 14.66s wall 15.00s
|
||||
<S^2> = 2.007162900
|
||||
SCF energy in the final basis set = -154.5247057141
|
||||
Total energy in the final basis set = -154.5247057141
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 20 0.014454 0.001200
|
||||
2 0 20 0.007205 0.002054
|
||||
3 0 20 0.002111 0.000473
|
||||
4 0 20 0.002561 0.001296
|
||||
5 4 16 0.001442 0.000912
|
||||
6 6 14 0.004480 0.002408
|
||||
7 10 10 0.001519 0.000529
|
||||
8 11 9 0.000626 0.000389
|
||||
9 15 5 0.000121 0.000078
|
||||
10 17 3 0.000029 0.000017
|
||||
11 18 2 0.000008 0.000002
|
||||
12 20 0 0.000005 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.6901
|
||||
Total energy for state 1: -154.55006771 au
|
||||
<S**2> : 0.0180
|
||||
S( 2) --> S( 1) amplitude = 0.9846 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 1.2069
|
||||
Total energy for state 2: -154.48035151 au
|
||||
<S**2> : 1.9848
|
||||
S( 1) --> S( 1) amplitude = 0.6144 alpha
|
||||
S( 2) --> V( 3) amplitude = 0.7520 alpha
|
||||
S( 2) --> V( 13) amplitude = 0.2141 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.7246
|
||||
Total energy for state 3: -154.46132700 au
|
||||
<S**2> : 0.0416
|
||||
S( 1) --> S( 1) amplitude = 0.7741 alpha
|
||||
S( 2) --> V( 3) amplitude = -0.6000 alpha
|
||||
S( 2) --> V( 13) amplitude = -0.1576 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.6554
|
||||
Total energy for state 4: -154.39037256 au
|
||||
<S**2> : 0.0304
|
||||
S( 1) --> V( 3) amplitude = 0.9509 alpha
|
||||
S( 1) --> V( 13) amplitude = 0.2762 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.2788
|
||||
Total energy for state 5: -154.36746123 au
|
||||
<S**2> : 1.0165
|
||||
D( 13) --> S( 1) amplitude = 0.9796
|
||||
|
||||
Excited state 6: excitation energy (eV) = 4.4115
|
||||
Total energy for state 6: -154.36258734 au
|
||||
<S**2> : 1.0109
|
||||
S( 2) --> S( 2) amplitude = 0.9441 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.3088 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.7516
|
||||
Total energy for state 7: -154.35008756 au
|
||||
<S**2> : 1.0100
|
||||
S( 2) --> V( 1) amplitude = 0.8456 alpha
|
||||
S( 2) --> V( 7) amplitude = -0.4272 alpha
|
||||
S( 2) --> V( 14) amplitude = 0.1711 alpha
|
||||
S( 2) --> V( 18) amplitude = 0.1767 alpha
|
||||
S( 2) --> V( 19) amplitude = 0.1773 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.8699
|
||||
Total energy for state 8: -154.34573981 au
|
||||
<S**2> : 1.0130
|
||||
S( 2) --> V( 2) amplitude = 0.9113 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.3417 alpha
|
||||
S( 2) --> V( 15) amplitude = 0.1754 alpha
|
||||
|
||||
Excited state 9: excitation energy (eV) = 5.5303
|
||||
Total energy for state 9: -154.32147238 au
|
||||
<S**2> : 1.0077
|
||||
D( 10) --> S( 1) amplitude = -0.5509
|
||||
S( 2) --> V( 11) amplitude = 0.5791 alpha
|
||||
S( 2) --> V( 20) amplitude = 0.5871 alpha
|
||||
|
||||
Excited state 10: excitation energy (eV) = 5.5534
|
||||
Total energy for state 10: -154.32062291 au
|
||||
<S**2> : 1.0110
|
||||
S( 2) --> V( 5) amplitude = 0.9948 alpha
|
||||
|
||||
Excited state 11: excitation energy (eV) = 5.6295
|
||||
Total energy for state 11: -154.31782715 au
|
||||
<S**2> : 1.0115
|
||||
S( 2) --> V( 4) amplitude = 0.9148 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.3611 alpha
|
||||
|
||||
Excited state 12: excitation energy (eV) = 5.7550
|
||||
Total energy for state 12: -154.31321515 au
|
||||
<S**2> : 1.0106
|
||||
S( 2) --> V( 9) amplitude = 0.9196 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.2489 alpha
|
||||
S( 2) --> V( 22) amplitude = 0.1952 alpha
|
||||
|
||||
Excited state 13: excitation energy (eV) = 5.9767
|
||||
Total energy for state 13: -154.30506647 au
|
||||
<S**2> : 1.0110
|
||||
S( 2) --> V( 1) amplitude = 0.4692 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.6438 alpha
|
||||
S( 2) --> V( 18) amplitude = -0.2881 alpha
|
||||
S( 2) --> V( 19) amplitude = -0.4983 alpha
|
||||
|
||||
Excited state 14: excitation energy (eV) = 6.2216
|
||||
Total energy for state 14: -154.29606718 au
|
||||
<S**2> : 1.0129
|
||||
S( 2) --> V( 6) amplitude = 0.9788 alpha
|
||||
|
||||
Excited state 15: excitation energy (eV) = 6.2250
|
||||
Total energy for state 15: -154.29594104 au
|
||||
<S**2> : 1.0251
|
||||
D( 12) --> S( 1) amplitude = -0.9777
|
||||
|
||||
Excited state 16: excitation energy (eV) = 6.2559
|
||||
Total energy for state 16: -154.29480492 au
|
||||
<S**2> : 1.0199
|
||||
D( 11) --> S( 1) amplitude = -0.4811
|
||||
D( 13) --> V( 3) amplitude = 0.8308
|
||||
D( 13) --> V( 13) amplitude = 0.2432
|
||||
|
||||
Excited state 17: excitation energy (eV) = 6.7787
|
||||
Total energy for state 17: -154.27559167 au
|
||||
<S**2> : 1.0157
|
||||
S( 1) --> S( 2) amplitude = 0.9241 alpha
|
||||
S( 1) --> V( 16) amplitude = -0.3118 alpha
|
||||
S( 2) --> V( 4) amplitude = -0.1521 alpha
|
||||
|
||||
Excited state 18: excitation energy (eV) = 6.7839
|
||||
Total energy for state 18: -154.27540261 au
|
||||
<S**2> : 1.0126
|
||||
D( 11) --> S( 1) amplitude = -0.8527
|
||||
D( 13) --> V( 3) amplitude = -0.4674
|
||||
|
||||
Excited state 19: excitation energy (eV) = 6.8422
|
||||
Total energy for state 19: -154.27326129 au
|
||||
<S**2> : 1.0079
|
||||
S( 2) --> V( 10) amplitude = 0.9843 alpha
|
||||
|
||||
Excited state 20: excitation energy (eV) = 6.8611
|
||||
Total energy for state 20: -154.27256647 au
|
||||
<S**2> : 1.0144
|
||||
S( 1) --> V( 1) amplitude = 0.3326 alpha
|
||||
S( 1) --> V( 7) amplitude = -0.2098 alpha
|
||||
S( 2) --> V( 2) amplitude = -0.3018 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.8110 alpha
|
||||
S( 2) --> V( 24) amplitude = 0.1770 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 33.84s
|
||||
System time 0.00s
|
||||
Wall time 42.17s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.169 -10.169 -10.168 -10.168 -1.062 -0.855 -0.782 -0.670
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.668 -0.546 -0.532 -0.531 -0.448 -0.348 -0.260
|
||||
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.036 0.042 0.043 0.057 0.111 0.111 0.121 0.126
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
||||
0.130 0.134 0.137 0.144 0.154 0.163 0.164 0.171
|
||||
5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||||
0.190 0.191 0.237 0.242 0.259 0.285 0.319 0.328
|
||||
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||||
0.337 0.365 0.378 0.391 0.400 0.402 0.432 0.439
|
||||
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g
|
||||
0.441 0.443 0.478 0.494 0.507 0.550 0.551 0.555
|
||||
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
||||
0.572 0.586 0.587 0.594 0.607 0.632 0.650 0.651
|
||||
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||||
0.689 0.699 0.713 0.717 0.728 0.785 0.805 0.809
|
||||
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||||
0.819 0.838 0.902 0.919 0.959 0.970 0.982 1.017
|
||||
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||||
1.035 1.079 1.085 1.199 1.225 1.254 1.291 1.318
|
||||
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||||
1.370 1.401 1.413 1.465 1.488 1.502 1.535 1.568
|
||||
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||||
1.590 1.606 1.642 1.681 1.690 1.700 1.720 1.764
|
||||
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
||||
1.789 1.832 1.894 1.985 1.992 2.024 2.053 2.080
|
||||
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||||
2.087 2.114 2.197 2.219 2.318 2.464 2.532 2.554
|
||||
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||||
2.561 2.571 2.576 2.719 2.821 3.279 3.377 3.445
|
||||
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||||
4.212
|
||||
23 B1g
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.162 -10.162 -10.161 -10.161 -1.037 -0.822 -0.752 -0.661
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.651 -0.524 -0.519 -0.439 -0.430
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
-0.013 0.037 0.043 0.043 0.051 0.058 0.116 0.122
|
||||
1 B2g 5 Ag 4 B3u 4 B2u 1 B3g 3 B1g 2 B1u 6 Ag
|
||||
0.128 0.131 0.137 0.147 0.152 0.156 0.164 0.164
|
||||
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
|
||||
0.165 0.174 0.191 0.244 0.256 0.258 0.266 0.290
|
||||
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
||||
0.325 0.338 0.345 0.375 0.383 0.396 0.403 0.403
|
||||
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag
|
||||
0.441 0.448 0.452 0.474 0.485 0.509 0.512 0.557
|
||||
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
||||
0.560 0.562 0.584 0.597 0.605 0.609 0.620 0.650
|
||||
10 B2u 11 B3u 11 B2u 13 Ag 4 B2g 4 B3g 12 B3u 10 B1g
|
||||
0.662 0.665 0.693 0.702 0.718 0.722 0.762 0.807
|
||||
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
|
||||
0.816 0.816 0.839 0.858 0.906 0.928 0.988 0.988
|
||||
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
||||
0.997 1.024 1.047 1.086 1.096 1.206 1.229 1.269
|
||||
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||||
1.314 1.348 1.392 1.408 1.417 1.476 1.505 1.507
|
||||
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
||||
1.550 1.573 1.614 1.626 1.663 1.691 1.718 1.728
|
||||
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||||
1.747 1.788 1.805 1.835 1.905 1.991 1.999 2.036
|
||||
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||||
2.060 2.106 2.124 2.132 2.203 2.241 2.332 2.468
|
||||
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||||
2.557 2.560 2.566 2.579 2.587 2.732 2.828 3.295
|
||||
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
||||
3.395 3.459 4.228
|
||||
23 B3u 23 B2u 23 B1g
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C 0.322375 0.560909
|
||||
2 C 0.322375 0.560909
|
||||
3 C 0.322375 0.560909
|
||||
4 C 0.322375 0.560909
|
||||
5 H -0.322375 -0.060909
|
||||
6 H -0.322375 -0.060909
|
||||
7 H -0.322375 -0.060909
|
||||
8 H -0.322375 -0.060909
|
||||
--------------------------------------------------------
|
||||
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 -20.3883 XY 0.0000 YY -22.2981
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.1136
|
||||
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 -132.8944 XXXY -0.0000 XXYY -31.2234
|
||||
XYYY 0.0000 YYYY -115.4725 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -31.8354 XYZZ -0.0000 YYZZ -29.0535
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -33.8949
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar208:22:222021TueMar208:22:222021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 57.72s(wall), 48.64s(cpu)
|
||||
Tue Mar 2 08:22:22 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
31
SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp
Normal file
31
SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp
Normal file
@ -0,0 +1,31 @@
|
||||
$comment
|
||||
SF-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
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 = 8
|
||||
CIS_SINGLETS = TRUE
|
||||
CIS_TRIPLETS = TRUE
|
||||
RPA = FALSE
|
||||
$end
|
||||
611
SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.log
Normal file
611
SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.log
Normal file
@ -0,0 +1,611 @@
|
||||
|
||||
Running Job 1 of 1 AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp
|
||||
qchem AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp_33535.0 /mnt/beegfs/tmpdir/qchem33535/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp_33535.0 /mnt/beegfs/tmpdir/qchem33535/
|
||||
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 Tue Mar 2 09:31:58 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem33535//
|
||||
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-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
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 = 8
|
||||
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-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) 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 9126 shell pairs
|
||||
There are 126486 function pairs ( 204852 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 6.08E-07
|
||||
Linear dependence detected in AO basis
|
||||
Tighter screening thresholds may be required for diffuse basis sets
|
||||
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
|
||||
Number of orthogonalized atomic orbitals = 503
|
||||
Maximum deviation from orthogonality = 1.349E-10
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000022 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
General SCF calculation program by
|
||||
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||
Bang C. Huynh
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: wPBE + LR-HF Correlation: PBE
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.7944917186 6.56e-03
|
||||
2 -154.5440432797 4.36e-04
|
||||
3 -154.5666451576 2.07e-04
|
||||
4 -154.5717794025 5.42e-05
|
||||
5 -154.5722361676 5.95e-06
|
||||
6 -154.5722473812 2.01e-06
|
||||
7 -154.5722488791 6.86e-07
|
||||
8 -154.5722490814 1.63e-07
|
||||
9 -154.5722490936 2.55e-08
|
||||
10 -154.5722490933 5.36e-09
|
||||
11 -154.5722490942 1.30e-09
|
||||
12 -154.5722490932 5.41e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 1381.86s wall 1383.00s
|
||||
<S^2> = 2.007961197
|
||||
SCF energy in the final basis set = -154.5722490932
|
||||
Total energy in the final basis set = -154.5722490932
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 8 0.002884 0.000576
|
||||
2 0 8 0.000971 0.000171
|
||||
3 0 8 0.000361 0.000127
|
||||
4 0 8 0.000692 0.000553
|
||||
5 2 6 0.000154 0.000104
|
||||
6 3 5 0.000076 0.000048
|
||||
7 4 4 0.000789 0.000672
|
||||
8 6 2 0.000261 0.000237
|
||||
9 6 2 0.000044 0.000038
|
||||
10 7 1 0.000012 0.000008
|
||||
11 7 1 0.000005 0.000002
|
||||
12 8 0 0.000003 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.6650
|
||||
Total energy for state 1: -154.59668788 au
|
||||
<S**2> : 0.0189
|
||||
S( 2) --> S( 1) amplitude = 0.9834 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 1.2316
|
||||
Total energy for state 2: -154.52698976 au
|
||||
<S**2> : 1.9846
|
||||
S( 1) --> S( 1) amplitude = 0.6111 alpha
|
||||
S( 2) --> V( 4) amplitude = 0.7223 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.2928 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.7495
|
||||
Total energy for state 3: -154.50795702 au
|
||||
<S**2> : 0.0442
|
||||
S( 1) --> S( 1) amplitude = 0.7751 alpha
|
||||
S( 2) --> V( 4) amplitude = -0.5735 alpha
|
||||
S( 2) --> V( 11) amplitude = 0.2222 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.6828
|
||||
Total energy for state 4: -154.43690867 au
|
||||
<S**2> : 0.0313
|
||||
S( 1) --> V( 4) amplitude = 0.9107 alpha
|
||||
S( 1) --> V( 11) amplitude = -0.3725 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.2676
|
||||
Total energy for state 5: -154.41541589 au
|
||||
<S**2> : 1.0174
|
||||
D( 13) --> S( 1) amplitude = 0.9785
|
||||
|
||||
Excited state 6: excitation energy (eV) = 4.4107
|
||||
Total energy for state 6: -154.41016058 au
|
||||
<S**2> : 1.0116
|
||||
S( 2) --> S( 2) amplitude = 0.8934 alpha
|
||||
S( 2) --> V( 10) amplitude = 0.1661 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.3937 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.7565
|
||||
Total energy for state 7: -154.39744923 au
|
||||
<S**2> : 1.0107
|
||||
S( 2) --> V( 1) amplitude = 0.7866 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.4842 alpha
|
||||
S( 2) --> V( 18) amplitude = -0.1728 alpha
|
||||
S( 2) --> V( 19) amplitude = -0.2713 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.8594
|
||||
Total energy for state 8: -154.39366969 au
|
||||
<S**2> : 1.0134
|
||||
S( 2) --> V( 2) amplitude = 0.8517 alpha
|
||||
S( 2) --> V( 8) amplitude = -0.4556 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 6711.89s
|
||||
System time 0.00s
|
||||
Wall time 6718.19s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.158 -10.158 -10.158 -10.157 -1.059 -0.853 -0.781 -0.670
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.667 -0.547 -0.532 -0.531 -0.448 -0.350 -0.261
|
||||
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.027 0.031 0.031 0.044 0.076 0.084 0.093 0.093
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
|
||||
0.094 0.096 0.096 0.100 0.116 0.117 0.118 0.118
|
||||
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 8 Ag 6 B2u
|
||||
0.137 0.141 0.186 0.194 0.202 0.211 0.225 0.226
|
||||
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 3 B1u 8 B2u
|
||||
0.234 0.237 0.258 0.261 0.264 0.265 0.269 0.271
|
||||
6 B1g 10 Ag 11 Ag 7 B1g 9 B3u 3 B2g 4 B1u 3 B3g
|
||||
0.273 0.297 0.301 0.307 0.314 0.315 0.318 0.345
|
||||
9 B2u 4 B3g 4 B2g 8 B1g 10 B3u 12 Ag 3 Au 5 B1u
|
||||
0.352 0.354 0.357 0.369 0.388 0.389 0.390 0.394
|
||||
10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 4 Au 11 B2u 9 B1g
|
||||
0.405 0.410 0.411 0.413 0.417 0.433 0.445 0.463
|
||||
12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 11 B1g
|
||||
0.467 0.468 0.478 0.486 0.497 0.508 0.527 0.537
|
||||
6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
|
||||
0.550 0.562 0.563 0.581 0.609 0.619 0.634 0.638
|
||||
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
|
||||
0.651 0.651 0.659 0.668 0.682 0.698 0.712 0.724
|
||||
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
|
||||
0.724 0.725 0.741 0.755 0.764 0.773 0.776 0.789
|
||||
17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 18 B2u
|
||||
0.794 0.823 0.823 0.824 0.831 0.834 0.836 0.873
|
||||
21 Ag 10 B1u 19 B3u 19 B2u 17 B1g 7 Au 22 Ag 8 Au
|
||||
0.893 0.903 0.915 0.923 0.943 0.953 0.959 0.960
|
||||
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u
|
||||
0.960 0.977 1.000 1.002 1.026 1.038 1.052 1.077
|
||||
10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
|
||||
1.081 1.093 1.104 1.114 1.119 1.123 1.127 1.131
|
||||
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
|
||||
1.143 1.173 1.174 1.204 1.215 1.223 1.223 1.248
|
||||
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 25 B3u
|
||||
1.249 1.259 1.269 1.298 1.305 1.325 1.326 1.346
|
||||
12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
|
||||
1.359 1.360 1.401 1.412 1.448 1.464 1.480 1.484
|
||||
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
|
||||
1.485 1.536 1.562 1.568 1.575 1.583 1.595 1.610
|
||||
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
|
||||
1.639 1.644 1.676 1.689 1.692 1.737 1.741 1.753
|
||||
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
|
||||
1.756 1.765 1.789 1.794 1.810 1.819 1.827 1.844
|
||||
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
|
||||
1.845 1.902 1.930 1.959 1.975 1.976 1.985 2.003
|
||||
15 B3g 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u
|
||||
2.008 2.014 2.025 2.032 2.037 2.037 2.048 2.052
|
||||
17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
|
||||
2.062 2.065 2.068 2.077 2.115 2.121 2.125 2.150
|
||||
33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
|
||||
2.166 2.167 2.191 2.204 2.207 2.234 2.242 2.243
|
||||
18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 34 B2u 19 B2g
|
||||
2.256 2.267 2.308 2.313 2.317 2.323 2.344 2.354
|
||||
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
|
||||
2.356 2.357 2.359 2.376 2.377 2.381 2.387 2.405
|
||||
21 B2g 37 B2u 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
|
||||
2.453 2.462 2.476 2.484 2.495 2.507 2.518 2.554
|
||||
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
|
||||
2.569 2.594 2.596 2.634 2.647 2.653 2.667 2.694
|
||||
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
||||
2.703 2.721 2.724 2.749 2.754 2.764 2.770 2.776
|
||||
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
||||
2.834 2.842 2.901 2.948 2.959 2.977 2.998 3.010
|
||||
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
||||
3.014 3.037 3.049 3.065 3.078 3.117 3.127 3.151
|
||||
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
||||
3.167 3.197 3.278 3.304 3.353 3.375 3.403 3.418
|
||||
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
||||
3.434 3.466 3.481 3.488 3.511 3.512 3.512 3.551
|
||||
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
|
||||
3.597 3.648 3.656 3.683 3.683 3.749 3.751 3.778
|
||||
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
||||
3.779 3.832 3.835 3.869 3.869 3.878 3.912 3.922
|
||||
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
|
||||
3.943 3.988 4.010 4.095 4.096 4.099 4.132 4.189
|
||||
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
|
||||
4.208 4.212 4.219 4.247 4.261 4.325 4.358 4.363
|
||||
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
||||
4.422 4.460 4.487 4.492 4.501 4.529 4.545 4.655
|
||||
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
||||
4.741 4.756 4.839 4.871 4.873 4.876 5.045 5.088
|
||||
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
||||
5.101 5.211 5.245 5.396 5.456 5.463 5.548 5.575
|
||||
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
||||
5.630 5.658 5.710 5.771 5.781 5.803 5.910 5.925
|
||||
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
||||
5.937 5.956 5.968 5.980 6.029 6.090 6.102 6.102
|
||||
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag
|
||||
6.116 6.128 6.153 6.221 6.239 6.243 6.274 6.301
|
||||
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
||||
6.317 6.345 6.353 6.354 6.360 6.398 6.440 6.448
|
||||
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
||||
6.474 6.476 6.507 6.512 6.520 6.552 6.594 6.600
|
||||
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
|
||||
6.615 6.636 6.656 6.669 6.703 6.733 6.757 6.781
|
||||
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
||||
6.805 6.834 6.843 6.866 6.880 6.907 6.928 6.969
|
||||
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
||||
6.990 7.015 7.033 7.069 7.105 7.167 7.207 7.226
|
||||
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
||||
7.231 7.291 7.318 7.340 7.350 7.385 7.450 7.489
|
||||
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
||||
7.541 7.584 7.594 7.617 7.622 7.683 7.703 7.740
|
||||
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
||||
7.794 7.837 7.863 7.885 7.963 8.014 8.059 8.059
|
||||
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
||||
8.077 8.203 8.242 8.247 8.313 8.325 8.355 8.427
|
||||
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
||||
8.444 8.504 8.518 8.519 8.537 8.616 8.643 8.720
|
||||
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
||||
8.777 8.790 8.846 8.867 8.894 9.004 9.013 9.037
|
||||
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
||||
9.041 9.215 9.230 9.240 9.242 9.290 9.319 9.333
|
||||
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
|
||||
9.396 9.416 9.427 9.480 9.532 9.573 9.610 9.665
|
||||
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
||||
9.700 9.802 9.862 9.893 9.917 9.947 9.971 10.112
|
||||
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
||||
10.290 10.352 10.363 10.430 10.442 10.532 10.550 10.714
|
||||
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
||||
10.865 10.947 11.102 11.209 11.372 11.409 11.457 12.311
|
||||
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
||||
12.471 12.969 13.095 13.847 25.045 25.204 25.310 25.531
|
||||
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.151 -10.151 -10.151 -10.150 -1.034 -0.820 -0.752 -0.661
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.651 -0.525 -0.520 -0.439 -0.431
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
-0.013 0.027 0.031 0.032 0.044 0.049 0.079 0.084
|
||||
1 B2g 5 Ag 4 B3u 4 B2u 3 B1g 1 B3g 2 B1u 6 Ag
|
||||
0.095 0.097 0.098 0.098 0.106 0.113 0.117 0.118
|
||||
5 B3u 5 B2u 2 B2g 7 Ag 2 B3g 1 Au 4 B1g 6 B3u
|
||||
0.119 0.120 0.141 0.188 0.202 0.205 0.217 0.217
|
||||
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 2 Au
|
||||
0.229 0.229 0.238 0.238 0.260 0.262 0.266 0.274
|
||||
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 7 B1g 9 B3u 9 B2u
|
||||
0.274 0.278 0.284 0.300 0.303 0.309 0.317 0.325
|
||||
3 B2g 4 B1u 3 B3g 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
|
||||
0.343 0.352 0.354 0.355 0.358 0.370 0.391 0.391
|
||||
3 Au 5 B1u 10 B2u 11 B3u 13 Ag 14 Ag 4 Au 11 B2u
|
||||
0.391 0.406 0.411 0.413 0.414 0.416 0.421 0.445
|
||||
12 B3u 9 B1g 5 Au 12 B2u 13 B3u 5 B3g 5 B2g 13 B2u
|
||||
0.451 0.467 0.470 0.478 0.479 0.488 0.498 0.511
|
||||
10 B1g 11 B1g 14 B3u 6 B1u 12 B1g 13 B1g 14 B2u 15 Ag
|
||||
0.529 0.542 0.555 0.566 0.576 0.598 0.613 0.635
|
||||
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
||||
0.652 0.660 0.660 0.662 0.667 0.674 0.687 0.707
|
||||
6 Au 14 B1g 7 B3g 8 B1u 7 B2g 18 Ag 15 B1g 16 B2u
|
||||
0.716 0.727 0.727 0.733 0.746 0.761 0.774 0.780
|
||||
19 Ag 17 B2u 17 B3u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag
|
||||
0.788 0.796 0.797 0.826 0.828 0.829 0.837 0.838
|
||||
9 B1u 21 Ag 18 B2u 19 B3u 10 B1u 19 B2u 22 Ag 7 Au
|
||||
0.841 0.877 0.896 0.906 0.927 0.936 0.946 0.954
|
||||
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
|
||||
0.966 0.967 0.972 0.982 1.003 1.011 1.029 1.043
|
||||
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
|
||||
1.056 1.082 1.088 1.098 1.109 1.119 1.122 1.140
|
||||
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
||||
1.145 1.150 1.151 1.179 1.190 1.208 1.223 1.225
|
||||
11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
||||
1.237 1.258 1.258 1.270 1.286 1.307 1.315 1.330
|
||||
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
|
||||
1.335 1.358 1.367 1.374 1.407 1.420 1.459 1.470
|
||||
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
||||
1.483 1.493 1.493 1.551 1.570 1.581 1.587 1.593
|
||||
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
|
||||
1.598 1.614 1.644 1.653 1.681 1.693 1.696 1.742
|
||||
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 26 B1g 29 B2u 27 B1g
|
||||
1.748 1.760 1.764 1.769 1.800 1.802 1.815 1.830
|
||||
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
|
||||
1.833 1.848 1.855 1.913 1.942 1.959 1.983 1.984
|
||||
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
|
||||
1.987 2.011 2.019 2.021 2.029 2.041 2.044 2.045
|
||||
32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 15 Au 30 B1g
|
||||
2.058 2.064 2.067 2.069 2.077 2.088 2.120 2.133
|
||||
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
|
||||
2.146 2.153 2.182 2.189 2.198 2.214 2.222 2.243
|
||||
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
|
||||
2.257 2.267 2.272 2.277 2.315 2.329 2.330 2.339
|
||||
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
|
||||
2.352 2.365 2.370 2.375 2.382 2.386 2.391 2.401
|
||||
33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
||||
2.414 2.417 2.465 2.469 2.487 2.499 2.510 2.522
|
||||
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
||||
2.537 2.575 2.579 2.608 2.611 2.649 2.661 2.668
|
||||
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
||||
2.676 2.716 2.717 2.732 2.736 2.755 2.769 2.777
|
||||
36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
|
||||
2.777 2.794 2.845 2.854 2.907 2.955 2.976 2.986
|
||||
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
||||
3.005 3.022 3.025 3.044 3.057 3.083 3.085 3.129
|
||||
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
||||
3.139 3.165 3.175 3.212 3.293 3.312 3.376 3.384
|
||||
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
||||
3.420 3.440 3.446 3.473 3.490 3.515 3.519 3.527
|
||||
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
||||
3.532 3.563 3.610 3.673 3.679 3.699 3.709 3.757
|
||||
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
||||
3.761 3.789 3.793 3.840 3.843 3.875 3.877 3.891
|
||||
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
||||
3.930 3.937 3.975 3.998 4.020 4.111 4.114 4.118
|
||||
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
|
||||
4.153 4.214 4.224 4.224 4.232 4.254 4.267 4.342
|
||||
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
|
||||
4.368 4.380 4.439 4.469 4.508 4.508 4.511 4.533
|
||||
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u
|
||||
4.550 4.661 4.746 4.764 4.855 4.886 4.894 4.897
|
||||
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
||||
5.051 5.099 5.110 5.221 5.252 5.404 5.482 5.482
|
||||
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
||||
5.578 5.593 5.649 5.675 5.742 5.794 5.810 5.837
|
||||
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
||||
5.926 5.952 5.958 5.983 5.994 6.011 6.040 6.114
|
||||
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
|
||||
6.114 6.131 6.140 6.172 6.202 6.254 6.262 6.268
|
||||
58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
||||
6.302 6.328 6.340 6.371 6.378 6.383 6.391 6.416
|
||||
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
||||
6.464 6.470 6.491 6.499 6.528 6.533 6.538 6.568
|
||||
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
||||
6.616 6.617 6.642 6.646 6.668 6.683 6.726 6.758
|
||||
57 B1g 36 B3g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
|
||||
6.770 6.802 6.817 6.841 6.862 6.876 6.904 6.931
|
||||
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
||||
6.941 6.986 7.015 7.044 7.054 7.094 7.126 7.195
|
||||
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
||||
7.235 7.238 7.259 7.325 7.344 7.371 7.381 7.391
|
||||
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
||||
7.473 7.523 7.547 7.596 7.606 7.626 7.644 7.709
|
||||
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
||||
7.715 7.744 7.823 7.869 7.869 7.892 7.967 8.032
|
||||
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
||||
8.061 8.067 8.102 8.220 8.244 8.258 8.319 8.330
|
||||
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
||||
8.355 8.434 8.449 8.507 8.529 8.539 8.543 8.641
|
||||
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
||||
8.649 8.726 8.783 8.792 8.858 8.891 8.895 9.005
|
||||
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
||||
9.014 9.039 9.044 9.215 9.235 9.244 9.245 9.300
|
||||
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B2u 72 B3u 43 Au
|
||||
9.320 9.339 9.400 9.421 9.430 9.497 9.535 9.577
|
||||
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
||||
9.619 9.671 9.701 9.809 9.867 9.906 9.915 9.951
|
||||
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
||||
9.977 10.110 10.304 10.355 10.375 10.431 10.443 10.535
|
||||
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
||||
10.549 10.714 10.868 10.948 11.106 11.225 11.376 11.411
|
||||
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
||||
11.460 12.314 12.471 12.970 13.096 13.849 25.056 25.215
|
||||
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
||||
25.321 25.543
|
||||
79 B1g 80 B3u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.722292 0.478342
|
||||
2 C -0.722292 0.478342
|
||||
3 C -0.722292 0.478342
|
||||
4 C -0.722292 0.478342
|
||||
5 H 0.722292 0.021658
|
||||
6 H 0.722292 0.021658
|
||||
7 H 0.722292 0.021658
|
||||
8 H 0.722292 0.021658
|
||||
--------------------------------------------------------
|
||||
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 -20.3597 XY 0.0000 YY -22.2336
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.0183
|
||||
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 -132.0827 XXXY 0.0000 XXYY -31.2174
|
||||
XYYY 0.0000 YYYY -114.3847 XXXZ -0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -31.8660 XYZZ 0.0000 YYZZ -28.9992
|
||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.2565
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar211:47:022021TueMar211:47:022021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 8104.29s(wall), 8096.51s(cpu)
|
||||
Tue Mar 2 11:47:02 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
31
SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp
Normal file
31
SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp
Normal file
@ -0,0 +1,31 @@
|
||||
$comment
|
||||
SF-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
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
|
||||
580
SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.log
Normal file
580
SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.log
Normal file
@ -0,0 +1,580 @@
|
||||
|
||||
Running Job 1 of 1 AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp
|
||||
qchem AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/
|
||||
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 Tue Mar 2 08:24:45 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem32315//
|
||||
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-LC-wPBE08
|
||||
$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 = LC-wPBE08
|
||||
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
|
||||
-----------------------------------------------------------------------
|
||||
Exchange: wPBE + LR-HF Correlation: PBE
|
||||
Using SG-1 standard quadrature grid
|
||||
A unrestricted SCF calculation will be
|
||||
performed using DIIS
|
||||
SCF converges when DIIS error is below 1.0e-09
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS error
|
||||
---------------------------------------
|
||||
1 -155.7902013305 1.19e-02
|
||||
2 -154.5334728728 7.75e-04
|
||||
3 -154.5558379715 3.71e-04
|
||||
4 -154.5609028606 9.45e-05
|
||||
5 -154.5613404825 1.03e-05
|
||||
6 -154.5613509738 3.51e-06
|
||||
7 -154.5613524096 1.17e-06
|
||||
8 -154.5613525756 2.75e-07
|
||||
9 -154.5613526034 4.16e-08
|
||||
10 -154.5613526031 8.83e-09
|
||||
11 -154.5613525976 2.56e-09
|
||||
12 -154.5613525975 1.20e-09
|
||||
13 -154.5613526079 2.01e-09
|
||||
14 -154.5613525762 8.83e-09
|
||||
15 -154.5613525868 7.62e-09
|
||||
16 -154.5613525978 1.81e-09
|
||||
17 -154.5613525809 5.58e-09
|
||||
18 -154.5613525959 2.18e-09
|
||||
19 -154.5613526146 2.24e-09
|
||||
20 -154.5613525986 9.70e-10 Convergence criterion met
|
||||
---------------------------------------
|
||||
SCF time: CPU 197.57s wall 198.00s
|
||||
<S^2> = 2.007908074
|
||||
SCF energy in the final basis set = -154.5613525986
|
||||
Total energy in the final basis set = -154.5613525986
|
||||
|
||||
Spin-flip DFT calculation will be performed
|
||||
CIS energy converged when residual is below 10e- 6
|
||||
---------------------------------------------------
|
||||
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||
---------------------------------------------------
|
||||
1 0 20 0.008531 0.000620
|
||||
2 0 20 0.004264 0.000690
|
||||
3 0 20 0.003553 0.002052
|
||||
4 2 18 0.000972 0.000291
|
||||
5 3 17 0.001566 0.001095
|
||||
6 6 14 0.002373 0.001048
|
||||
7 10 10 0.001234 0.000640
|
||||
8 12 8 0.000227 0.000103
|
||||
9 16 4 0.000048 0.000021
|
||||
10 18 2 0.000013 0.000005
|
||||
11 19 1 0.000008 0.000001
|
||||
12 20 0 0.000007 0.000001 Roots Converged
|
||||
---------------------------------------------------
|
||||
|
||||
---------------------------------------------------
|
||||
SF-DFT Excitation Energies
|
||||
(The first "excited" state might be the ground state)
|
||||
---------------------------------------------------
|
||||
|
||||
Excited state 1: excitation energy (eV) = -0.6671
|
||||
Total energy for state 1: -154.58586782 au
|
||||
<S**2> : 0.0189
|
||||
S( 2) --> S( 1) amplitude = 0.9840 alpha
|
||||
|
||||
Excited state 2: excitation energy (eV) = 1.2296
|
||||
Total energy for state 2: -154.51616707 au
|
||||
<S**2> : 1.9843
|
||||
S( 1) --> S( 1) amplitude = 0.6112 alpha
|
||||
S( 2) --> V( 4) amplitude = 0.7414 alpha
|
||||
S( 2) --> V( 12) amplitude = -0.2498 alpha
|
||||
|
||||
Excited state 3: excitation energy (eV) = 1.7474
|
||||
Total energy for state 3: -154.49713740 au
|
||||
<S**2> : 0.0443
|
||||
S( 1) --> S( 1) amplitude = 0.7758 alpha
|
||||
S( 2) --> V( 4) amplitude = -0.5875 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.1864 alpha
|
||||
|
||||
Excited state 4: excitation energy (eV) = 3.6808
|
||||
Total energy for state 4: -154.42608428 au
|
||||
<S**2> : 0.0312
|
||||
S( 1) --> V( 4) amplitude = 0.9346 alpha
|
||||
S( 1) --> V( 12) amplitude = -0.3189 alpha
|
||||
|
||||
Excited state 5: excitation energy (eV) = 4.2707
|
||||
Total energy for state 5: -154.40440801 au
|
||||
<S**2> : 1.0173
|
||||
D( 13) --> S( 1) amplitude = 0.9791
|
||||
|
||||
Excited state 6: excitation energy (eV) = 4.4139
|
||||
Total energy for state 6: -154.39914510 au
|
||||
<S**2> : 1.0116
|
||||
S( 2) --> S( 2) amplitude = 0.9180 alpha
|
||||
S( 2) --> V( 16) amplitude = -0.3742 alpha
|
||||
|
||||
Excited state 7: excitation energy (eV) = 4.7591
|
||||
Total energy for state 7: -154.38645872 au
|
||||
<S**2> : 1.0107
|
||||
S( 2) --> V( 1) amplitude = 0.8144 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.4599 alpha
|
||||
S( 2) --> V( 18) amplitude = 0.1681 alpha
|
||||
S( 2) --> V( 20) amplitude = -0.2449 alpha
|
||||
|
||||
Excited state 8: excitation energy (eV) = 4.8676
|
||||
Total energy for state 8: -154.38247314 au
|
||||
<S**2> : 1.0135
|
||||
S( 2) --> V( 2) amplitude = 0.8812 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.4047 alpha
|
||||
S( 2) --> V( 15) amplitude = -0.1596 alpha
|
||||
|
||||
Excited state 9: excitation energy (eV) = 5.3533
|
||||
Total energy for state 9: -154.36462225 au
|
||||
<S**2> : 1.0113
|
||||
S( 2) --> V( 5) amplitude = 0.9906 alpha
|
||||
|
||||
Excited state 10: excitation energy (eV) = 5.5469
|
||||
Total energy for state 10: -154.35750762 au
|
||||
<S**2> : 1.0084
|
||||
D( 10) --> S( 1) amplitude = -0.5485
|
||||
S( 2) --> V( 13) amplitude = 0.4654 alpha
|
||||
S( 2) --> V( 21) amplitude = 0.6701 alpha
|
||||
|
||||
Excited state 11: excitation energy (eV) = 5.6085
|
||||
Total energy for state 11: -154.35524576 au
|
||||
<S**2> : 1.0118
|
||||
S( 2) --> V( 3) amplitude = 0.8899 alpha
|
||||
S( 2) --> V( 11) amplitude = -0.4112 alpha
|
||||
|
||||
Excited state 12: excitation energy (eV) = 5.6340
|
||||
Total energy for state 12: -154.35430753 au
|
||||
<S**2> : 1.0111
|
||||
S( 2) --> S( 2) amplitude = 0.1601 alpha
|
||||
S( 2) --> V( 9) amplitude = 0.9000 alpha
|
||||
S( 2) --> V( 16) amplitude = 0.2172 alpha
|
||||
S( 2) --> V( 22) amplitude = 0.2747 alpha
|
||||
S( 2) --> V( 31) amplitude = 0.1644 alpha
|
||||
|
||||
Excited state 13: excitation energy (eV) = 5.9269
|
||||
Total energy for state 13: -154.34354259 au
|
||||
<S**2> : 1.0115
|
||||
S( 2) --> V( 1) amplitude = -0.5062 alpha
|
||||
S( 2) --> V( 7) amplitude = 0.5353 alpha
|
||||
S( 2) --> V( 18) amplitude = 0.1602 alpha
|
||||
S( 2) --> V( 20) amplitude = -0.6054 alpha
|
||||
S( 2) --> V( 35) amplitude = 0.1677 alpha
|
||||
|
||||
Excited state 14: excitation energy (eV) = 6.0278
|
||||
Total energy for state 14: -154.33983543 au
|
||||
<S**2> : 1.0127
|
||||
S( 2) --> V( 6) amplitude = 0.9757 alpha
|
||||
S( 2) --> V( 26) amplitude = -0.1795 alpha
|
||||
|
||||
Excited state 15: excitation energy (eV) = 6.2206
|
||||
Total energy for state 15: -154.33274875 au
|
||||
<S**2> : 1.0259
|
||||
D( 12) --> S( 1) amplitude = 0.9771
|
||||
|
||||
Excited state 16: excitation energy (eV) = 6.2466
|
||||
Total energy for state 16: -154.33179431 au
|
||||
<S**2> : 1.0208
|
||||
D( 11) --> S( 1) amplitude = 0.4754
|
||||
D( 13) --> V( 4) amplitude = -0.8195
|
||||
D( 13) --> V( 12) amplitude = 0.2813
|
||||
|
||||
Excited state 17: excitation energy (eV) = 6.5206
|
||||
Total energy for state 17: -154.32172410 au
|
||||
<S**2> : 1.0085
|
||||
S( 2) --> V( 10) amplitude = 0.9794 alpha
|
||||
|
||||
Excited state 18: excitation energy (eV) = 6.6203
|
||||
Total energy for state 18: -154.31805947 au
|
||||
<S**2> : 1.0118
|
||||
S( 2) --> V( 4) amplitude = 0.3186 alpha
|
||||
S( 2) --> V( 12) amplitude = 0.9328 alpha
|
||||
|
||||
Excited state 19: excitation energy (eV) = 6.6685
|
||||
Total energy for state 19: -154.31628811 au
|
||||
<S**2> : 1.0125
|
||||
S( 2) --> V( 2) amplitude = -0.4264 alpha
|
||||
S( 2) --> V( 8) amplitude = 0.8396 alpha
|
||||
S( 2) --> V( 19) amplitude = -0.1615 alpha
|
||||
S( 2) --> V( 24) amplitude = 0.2470 alpha
|
||||
|
||||
Excited state 20: excitation energy (eV) = 6.7746
|
||||
Total energy for state 20: -154.31238919 au
|
||||
<S**2> : 1.0168
|
||||
S( 1) --> S( 2) amplitude = 0.8865 alpha
|
||||
S( 1) --> V( 16) amplitude = -0.3739 alpha
|
||||
S( 2) --> V( 3) amplitude = -0.1788 alpha
|
||||
|
||||
---------------------------------------------------
|
||||
SETman timing summary (seconds)
|
||||
CPU time 693.58s
|
||||
System time 0.00s
|
||||
Wall time 711.65s
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.161 -10.161 -10.161 -10.160 -1.059 -0.853 -0.781 -0.670
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.667 -0.547 -0.532 -0.531 -0.448 -0.349 -0.261
|
||||
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.030 0.035 0.036 0.048 0.092 0.100 0.106 0.107
|
||||
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
|
||||
0.109 0.112 0.113 0.115 0.128 0.137 0.137 0.139
|
||||
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
|
||||
0.156 0.164 0.204 0.211 0.217 0.241 0.260 0.266
|
||||
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||||
0.272 0.290 0.298 0.311 0.320 0.325 0.328 0.328
|
||||
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 3 B3g 11 Ag
|
||||
0.335 0.346 0.366 0.378 0.379 0.385 0.389 0.415
|
||||
4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
|
||||
0.423 0.429 0.448 0.453 0.467 0.477 0.478 0.479
|
||||
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
|
||||
0.482 0.495 0.497 0.498 0.526 0.547 0.558 0.560
|
||||
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g
|
||||
0.575 0.583 0.619 0.626 0.667 0.689 0.699 0.711
|
||||
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
||||
0.711 0.719 0.721 0.733 0.761 0.793 0.809 0.828
|
||||
14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||
0.852 0.853 0.860 0.897 0.898 0.902 0.903 0.916
|
||||
8 B1u 15 B1g 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u
|
||||
0.923 0.930 0.973 0.976 0.977 0.991 1.002 1.010
|
||||
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
||||
1.020 1.065 1.065 1.067 1.079 1.092 1.111 1.129
|
||||
17 B1g 19 B2u 21 Ag 19 B3u 10 B1u 7 Au 22 Ag 20 B2u
|
||||
1.134 1.149 1.151 1.162 1.171 1.199 1.210 1.211
|
||||
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
||||
1.224 1.245 1.290 1.291 1.322 1.347 1.347 1.365
|
||||
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u 21 B1g 24 Ag
|
||||
1.374 1.397 1.421 1.464 1.480 1.480 1.482 1.510
|
||||
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
||||
1.519 1.596 1.618 1.623 1.642 1.654 1.705 1.716
|
||||
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
||||
1.722 1.735 1.757 1.783 1.792 1.794 1.832 1.854
|
||||
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
||||
1.864 1.878 1.897 1.899 1.931 1.965 1.991 1.998
|
||||
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
||||
2.010 2.062 2.066 2.132 2.141 2.162 2.226 2.253
|
||||
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
||||
2.257 2.291 2.315 2.331 2.479 2.564 2.598 2.716
|
||||
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
||||
2.794 2.821 2.856 2.871 2.936 2.955 2.979 3.004
|
||||
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||
3.022 3.023 3.049 3.114 3.130 3.131 3.152 3.244
|
||||
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||||
3.261 3.301 3.313 3.323 3.346 3.346 3.373 3.374
|
||||
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 33 B3u 36 Ag
|
||||
3.403 3.416 3.448 3.496 3.541 3.556 3.581 3.589
|
||||
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
|
||||
3.591 3.647 3.663 3.677 3.693 3.732 3.764 3.772
|
||||
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
||||
3.818 3.840 3.853 3.856 3.880 3.892 3.956 3.958
|
||||
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
||||
3.972 3.998 4.015 4.059 4.110 4.117 4.146 4.164
|
||||
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
||||
4.246 4.286 4.360 4.369 4.388 4.399 4.414 4.419
|
||||
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
||||
4.455 4.577 4.643 4.672 4.711 4.821 4.835 4.845
|
||||
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||||
4.854 4.861 4.934 4.951 4.966 5.033 5.149 5.238
|
||||
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
||||
5.262 5.313 5.436 5.454 5.485 5.501 5.586 5.783
|
||||
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||||
5.843 5.850 5.944 6.136 6.165 6.488 6.688 6.701
|
||||
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||||
7.392 14.111 16.287 16.704 16.736
|
||||
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-10.154 -10.154 -10.154 -10.153 -1.035 -0.820 -0.752 -0.661
|
||||
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||
-0.651 -0.525 -0.520 -0.439 -0.431
|
||||
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
-0.013 0.030 0.036 0.036 0.048 0.050 0.096 0.100
|
||||
1 B2g 5 Ag 4 B3u 4 B2u 3 B1g 1 B3g 2 B1u 6 Ag
|
||||
0.108 0.110 0.115 0.119 0.129 0.130 0.130 0.138
|
||||
5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 6 B3u
|
||||
0.139 0.139 0.164 0.207 0.220 0.223 0.233 0.246
|
||||
6 B2u 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
||||
0.265 0.271 0.277 0.291 0.301 0.314 0.327 0.327
|
||||
6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
||||
0.332 0.334 0.349 0.351 0.375 0.382 0.391 0.397
|
||||
11 Ag 3 B3g 8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 4 B2g
|
||||
0.406 0.418 0.425 0.430 0.459 0.464 0.479 0.480
|
||||
3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag
|
||||
0.488 0.489 0.491 0.501 0.501 0.503 0.541 0.549
|
||||
4 Au 12 B2u 5 B1u 13 B3u 10 B1g 13 B2u 6 B1u 5 Au
|
||||
0.565 0.573 0.586 0.588 0.621 0.628 0.670 0.691
|
||||
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
||||
0.703 0.714 0.717 0.723 0.734 0.753 0.769 0.796
|
||||
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||
0.826 0.853 0.861 0.867 0.874 0.904 0.906 0.907
|
||||
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 18 Ag 17 B3u
|
||||
0.909 0.920 0.933 0.936 0.983 0.990 0.991 1.003
|
||||
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
|
||||
1.018 1.023 1.029 1.069 1.076 1.077 1.085 1.104
|
||||
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
||||
1.115 1.132 1.135 1.154 1.159 1.181 1.189 1.208
|
||||
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g
|
||||
1.221 1.223 1.228 1.248 1.294 1.308 1.327 1.351
|
||||
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
||||
1.355 1.373 1.387 1.404 1.428 1.472 1.488 1.492
|
||||
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
|
||||
1.495 1.538 1.545 1.600 1.629 1.640 1.655 1.669
|
||||
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||||
1.727 1.729 1.738 1.752 1.763 1.797 1.811 1.816
|
||||
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
||||
1.844 1.858 1.885 1.897 1.903 1.914 1.940 1.978
|
||||
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
||||
2.005 2.010 2.023 2.070 2.084 2.139 2.155 2.169
|
||||
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
||||
2.246 2.262 2.286 2.293 2.325 2.341 2.503 2.595
|
||||
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
||||
2.613 2.723 2.803 2.838 2.867 2.907 2.951 2.978
|
||||
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
||||
3.016 3.028 3.032 3.039 3.085 3.136 3.138 3.150
|
||||
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
||||
3.170 3.270 3.275 3.318 3.330 3.345 3.354 3.370
|
||||
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||||
3.384 3.394 3.431 3.439 3.471 3.518 3.556 3.567
|
||||
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||||
3.599 3.603 3.614 3.668 3.689 3.700 3.722 3.746
|
||||
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
||||
3.777 3.784 3.832 3.864 3.867 3.874 3.899 3.926
|
||||
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
||||
3.962 3.965 3.997 4.018 4.019 4.064 4.130 4.144
|
||||
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
||||
4.171 4.175 4.263 4.293 4.374 4.380 4.397 4.423
|
||||
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
||||
4.431 4.432 4.463 4.585 4.648 4.693 4.716 4.825
|
||||
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
||||
4.841 4.858 4.858 4.876 4.936 4.952 4.990 5.038
|
||||
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||||
5.154 5.243 5.279 5.328 5.447 5.460 5.488 5.507
|
||||
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||||
5.592 5.787 5.851 5.854 5.963 6.142 6.167 6.493
|
||||
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||||
6.692 6.708 7.397 14.123 16.297 16.714 16.747
|
||||
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 -0.479738 0.517893
|
||||
2 C -0.479738 0.517893
|
||||
3 C -0.479738 0.517893
|
||||
4 C -0.479738 0.517893
|
||||
5 H 0.479738 -0.017893
|
||||
6 H 0.479738 -0.017893
|
||||
7 H 0.479738 -0.017893
|
||||
8 H 0.479738 -0.017893
|
||||
--------------------------------------------------------
|
||||
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 -20.3609 XY 0.0000 YY -22.2403
|
||||
XZ 0.0000 YZ 0.0000 ZZ -27.0586
|
||||
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 -132.0663 XXXY 0.0000 XXYY -31.2328
|
||||
XYYY 0.0000 YYYY -114.4444 XXXZ 0.0000
|
||||
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -31.9220 XYZZ 0.0000 YYZZ -29.0749
|
||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -33.4147
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar208:39:552021TueMar208:39:552021\0\\#,ProcedureUnspecified,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\\\@
|
||||
|
||||
Total job time: 910.72s(wall), 891.66s(cpu)
|
||||
Tue Mar 2 08:39:55 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
11
SF-TDDFT/lc_wpbe08/q_chem
Executable file
11
SF-TDDFT/lc_wpbe08/q_chem
Executable file
@ -0,0 +1,11 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=SF-LC-wPBE08
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH -n 16
|
||||
#SBATCH -p q-chem
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
||||
qchem AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp AVQZ/CBD_sf_td_lc_wpbe08_avqz.log
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user