399 lines
19 KiB
Plaintext
399 lines
19 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_6_31G_d.inp
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qchem CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ 0
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/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/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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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 12:01:37 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem37342//
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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-M11
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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 = M11
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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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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Using SG-3 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 -155.7457383296 4.01e-02
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2 -154.5004172976 2.19e-03
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3 -154.5173729511 1.07e-03
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4 -154.5212110863 2.64e-04
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5 -154.5215152595 2.35e-05
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6 -154.5215199763 5.28e-06
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7 -154.5215202199 1.28e-06
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8 -154.5215202357 2.89e-07
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9 -154.5215202362 4.78e-08
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10 -154.5215202367 9.59e-09
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11 -154.5215202366 1.63e-09
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12 -154.5215202364 2.23e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 32.64s wall 32.00s
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<S^2> = 2.003904706
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SCF energy in the final basis set = -154.5215202364
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Total energy in the final basis set = -154.5215202364
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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 0.008152 0.001665
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2 0 8 0.002271 0.000397
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3 0 8 0.003745 0.003098
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4 0 8 0.001050 0.000841
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5 2 6 0.000288 0.000191
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6 3 5 0.000103 0.000066
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7 6 2 0.000052 0.000043
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8 6 2 0.000020 0.000015
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9 7 1 0.000008 0.000004
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10 8 0 0.000005 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) = -1.6026
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Total energy for state 1: -154.58041405 au
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<S**2> : 0.0247
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S( 2) --> S( 1) amplitude = 0.9586 alpha
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S( 2) --> V( 7) amplitude = -0.2136 alpha
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Excited state 2: excitation energy (eV) = -0.0363
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Total energy for state 2: -154.52285323 au
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<S**2> : 2.0082
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S( 1) --> S( 1) amplitude = 0.6777 alpha
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S( 1) --> V( 7) amplitude = -0.1661 alpha
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S( 2) --> V( 2) amplitude = -0.6414 alpha
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S( 2) --> V( 11) amplitude = 0.3140 alpha
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Excited state 3: excitation energy (eV) = 1.0842
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Total energy for state 3: -154.48167625 au
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<S**2> : 0.0185
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S( 1) --> S( 1) amplitude = 0.6977 alpha
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S( 2) --> V( 2) amplitude = 0.6557 alpha
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S( 2) --> V( 11) amplitude = -0.2461 alpha
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Excited state 4: excitation energy (eV) = 2.6893
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Total energy for state 4: -154.42269129 au
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<S**2> : 0.0416
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S( 1) --> V( 2) amplitude = -0.8871 alpha
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S( 1) --> V( 11) amplitude = 0.4074 alpha
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S( 2) --> S( 1) amplitude = -0.1782 alpha
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Excited state 5: excitation energy (eV) = 3.1350
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Total energy for state 5: -154.40631103 au
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<S**2> : 1.0088
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S( 2) --> V( 3) amplitude = 0.9822 alpha
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Excited state 6: excitation energy (eV) = 3.1969
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Total energy for state 6: -154.40403484 au
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<S**2> : 1.0099
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S( 2) --> S( 2) amplitude = 0.9825 alpha
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Excited state 7: excitation energy (eV) = 3.2044
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Total energy for state 7: -154.40375907 au
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<S**2> : 1.0068
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S( 2) --> V( 1) amplitude = 0.9565 alpha
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S( 2) --> V( 17) amplitude = 0.1842 alpha
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Excited state 8: excitation energy (eV) = 3.6370
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Total energy for state 8: -154.38786437 au
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<S**2> : 1.0067
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S( 2) --> V( 5) amplitude = 0.9964 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 6.28s
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System time 0.00s
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Wall time 6.80s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-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. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|