781 lines
35 KiB
Plaintext
781 lines
35 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_blyp.inp
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qchem cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/
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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 Wed Dec 9 13:57:29 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem38993//
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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-TDDFT
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$end
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$molecule
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0 3
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C
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C 1 cc
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C 2 cc 1 ccc
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C 3 cc 2 ccc 1 dihc
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H 1 hc 2 hcc 3 dihh
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H 2 hc 3 hcc 4 dihh
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H 3 hc 4 hcc 1 dihh
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H 4 hc 1 hcc 2 dihh
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cc 1.439000
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ccc 90.000
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ccc 90.000
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dihc 0.000
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hc 1.073000
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hcc 135.000
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dihh 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = BLYP
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BASIS = CC-PVTZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 500
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MAX_CIS_CYCLES = 500
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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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 1.0175266581 -0.0000000000 -0.0000000000
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2 C -0.0000000000 1.0175266581 0.0000000000
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3 C -1.0175266581 0.0000000000 0.0000000000
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4 C -0.0000000000 -1.0175266581 -0.0000000000
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5 H 2.0905266581 0.0000000000 -0.0000000000
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6 H -0.0000000000 2.0905266581 -0.0000000000
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7 H -2.0905266581 -0.0000000000 0.0000000000
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8 H 0.0000000000 -2.0905266581 -0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ
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There are 64 shells and 200 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) 1.439000
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C ( 3) 2.035053 1.439000
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C ( 4) 1.439000 2.035053 1.439000
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H ( 5) 1.073000 2.325008 3.108053 2.325008
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H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
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H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
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H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
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H ( 7)
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H ( 8) 2.956451
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A cutoff of 1.0D-12 yielded 2054 shell pairs
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There are 20304 function pairs
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Smallest overlap matrix eigenvalue = 3.56E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 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 10.376820 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: B88 Correlation: 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 -40.5952676331 2.26e-02
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2 -297.5404503720 1.00e+00
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3 -296.3240653362 9.97e-01
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4 -296.3025176991 9.96e-01
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5 -300.2022635452 1.04e+00
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6 -300.0426681239 1.04e+00
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7 -298.1992976396 1.02e+00
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8 -296.8263386129 9.86e-01
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9 -277.2383145531 9.87e-01
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10 1261.6042838779 2.85e+00
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11 1028.2685170690 2.74e+00
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12 1024.4336763198 2.74e+00
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13 835.9676655741 2.57e+00
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14 738.2125350349 2.43e+00
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15 765.3951181923 2.45e+00
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16 790.5581335836 2.42e+00
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17 -5459.5620841969 3.95e+00
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18 -5712.0298456506 3.81e+00
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19 -6308.8958407311 3.62e+00
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20 -4724.5540905170 4.47e+00
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21 -1449.9348374852 3.55e+00
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22 -60993.1962525661 9.53e+01
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23 388.9914728853 1.36e+00
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24 -313119.8254966681 4.95e+02
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25 2755.2165692548 3.72e+01
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26 35.5085349588 1.81e-01
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27 -124.8273851060 4.32e-01
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28 -162.7949171417 2.94e-01
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29 -134.2615511881 5.69e-01
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30 -8865.1262723654 3.72e+01
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31 -6911.0992065529 3.04e+01
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32 689.4193388514 2.13e+00
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33 673.3599635040 2.06e+00
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34 4292.4011548647 3.08e+01
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35 -11047.1281380209 4.29e+01
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36 1360.8761584636 7.17e+00
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37 963.2507770135 5.94e+00
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38 420.9966903626 3.22e+00
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39 -10818.3363762254 4.70e+01
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40 -9121.1549184440 3.91e+01
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41 -7835.9402760099 3.23e+01
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42 278.7349021251 1.76e+00
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43 270.2399205329 1.51e+00
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44 -126.0274529384 4.40e-01
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45 151.5527451176 6.01e-01
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46 7709.7624416896 1.74e+01
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47 -2192.3790064418 5.33e+00
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48 -1794.2543318966 4.25e+00
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49 -1733.8902413557 2.36e+01
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50 -3080.7579860485 5.08e+00
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51 -4276.2673829989 6.13e+00
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52 -6219.5929593209 8.29e+00
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53 -4953.2809376511 8.27e+00
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54 -935.8644768569 1.22e+00
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55 213.8660576896 7.27e-01
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56 1869.6868691194 9.50e+00
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57 72265.2537863911 1.90e+02
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58 495785.9749749738 1.45e+03
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59-1617236.2415825489 1.57e+03
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60 897457.6144438649 2.05e+03
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61 -461.9009280009 1.09e+00
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62 11114.4260449546 2.72e+01
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63 6291.9597121143 1.15e+01
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64 14.6940293492 2.92e-01
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65 27.7198011260 3.13e-01
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66 34.1949966956 3.31e-01
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67 34.0815882460 3.16e-01
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68 7.8879587699 2.67e-01
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69 -793.8220047089 1.59e+00
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70 -328.3690225124 3.93e-01
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71 4370.8027421962 1.36e+01
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72 1852.8925992033 8.98e+00
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73 1650.2216899192 9.59e+00
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74 -1728.8193113076 6.62e+00
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75 -1532.5534706116 6.41e+00
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76 -77.1962185615 4.27e+00
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77 -201.6607962941 4.24e+00
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78 -625.2458243140 3.43e+00
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79 -305585.1545618853 1.09e+03
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80 6942.0040706332 2.81e+01
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81 3801.6901670415 1.32e+01
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82 4479.0247373645 1.78e+01
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83 -1064.9047975264 2.42e+00
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84 -782.8530243824 1.29e+00
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85 -791.0913137763 9.97e-01
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86 75.9205809335 4.72e+00
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87 -645.1848495872 1.36e+00
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88 2289.6249210673 5.13e+00
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89 2379.0292159202 6.21e+00
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90 3187.9539843667 8.47e+00
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91 -678902.6077171477 9.84e+02
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92 -683845.8339951647 1.07e+03
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93 -902309.8591171505 1.44e+03
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94 -823688.6445223760 1.26e+03
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95 -882667.9224225599 1.13e+03
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96 -594013.5087530450 5.45e+02
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97 -581182.4325349755 5.89e+02
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98 -613185.7306897193 8.62e+02
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99 -547638.1745889037 8.95e+02
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100 648576.9417677107 1.60e+03
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101 -147692.1471700662 6.28e+02
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102 -17061.4194809938 6.98e+01
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103 -490.8308256445 2.38e+01
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104 68.7977012963 1.30e+00
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105 -3054.4903218047 1.67e+00
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106 -376.8300244192 2.86e-01
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107 -220.0564476707 1.98e-01
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108 -872.9287891551 9.70e-01
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109 73464.5994504020 8.54e+01
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110 105468.0009802246 1.19e+02
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111 193412.2534958880 2.47e+02
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112 138442.3156255529 1.77e+02
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113 166762.3279779051 2.02e+02
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114 29185.4904108103 3.22e+01
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115 16422.7594226175 1.96e+01
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116 15640.3413632143 1.84e+01
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117 10158.7682980814 9.69e+00
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118 24853.4659597057 2.64e+01
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119 44942.7709010938 4.39e+01
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120 -447.1551949805 3.75e-01
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121 -79.0326707220 6.37e-02
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122 -353.0466875274 2.05e+00
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123 123.0536733454 1.35e+00
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124 110.6229090164 1.36e+00
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125 -22.7199324057 1.24e+00
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126 -108.5676388251 1.15e+00
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127 5032.7144587218 1.04e+01
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128 365.2389807544 1.12e+00
|
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129 -653.0474591028 1.91e+00
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130 188.0146443732 1.06e+00
|
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131 295454.5986719921 8.78e+02
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132 -174.4922677797 1.15e-01
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133 -154935.8917473819 8.78e+02
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134 -155.7566047027 1.71e-01
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135 -257.8550977726 4.79e-01
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136 -3172.2723741484 7.64e+00
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137 -164.5932997346 1.82e-01
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138 74019.9103627884 1.92e+02
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139 -970.7245423970 4.66e+00
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140 151.5370178644 2.28e+00
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141 -1956.5335814701 4.88e+00
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142 176228.1289253406 6.68e+02
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143 -1079.2402315079 2.84e+01
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144 -1669.5336178173 2.35e+01
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145 -2507.6820627116 9.52e+00
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146 -151.9848384995 2.17e+00
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147 3522.0317645828 7.96e+00
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148 3276.6778271180 4.20e+00
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149 -140.4029509099 1.68e-01
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150 -2101.6542836070 4.04e+00
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151 -2300.2640047825 4.58e+00
|
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152 -2938.6582209428 6.97e+00
|
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153 -169.6290176044 2.41e-01
|
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154 -104.3533714600 2.57e-01
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155 -585.1786057348 7.41e-01
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156 -66.1347218947 1.94e-01
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157 184132.4277905463 3.54e+02
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158 -107.0308599138 1.62e-01
|
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159 -185.1783778169 1.20e-01
|
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160 1639669.6114314790 2.92e+03
|
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161 47.6809312287 4.56e-01
|
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162 33936.4613224005 5.80e+01
|
|
163 9928.9487721578 1.81e+01
|
|
164 199.1836011442 5.61e-01
|
|
165 -177.7525817630 2.52e-01
|
|
166 2274.9643224046 1.02e+01
|
|
167 1233.4269657128 4.29e+00
|
|
168 34.6411432307 4.42e-01
|
|
169 10433.0490428664 4.44e+01
|
|
170 2061.8048704884 8.64e+00
|
|
171 1095.6641418042 9.07e+00
|
|
172 3215.6916682569 1.81e+01
|
|
173 4.6736700449 8.20e+00
|
|
174 -141.6422073085 6.21e-02
|
|
175 -1472.7466144918 8.55e+00
|
|
176 -9471.3637117049 6.89e+01
|
|
177 12316.6235152406 7.16e+01
|
|
178 -3130.4944496977 2.68e+01
|
|
179 12457.7001282455 9.42e+01
|
|
180 -1407.2509775347 4.30e+00
|
|
181 -1493.8802365318 2.74e+00
|
|
182 -1008.5763187187 1.71e+00
|
|
183 -965.8153583685 1.49e+00
|
|
184 -132.6374803496 1.03e-01
|
|
185 -147.4151367302 2.24e-02
|
|
186 58606.7388938696 4.34e+02
|
|
187 6162.8462084984 2.34e+01
|
|
188 3745.4373069708 1.20e+01
|
|
189 3012.9943878337 9.92e+00
|
|
190 2646.3369789093 8.76e+00
|
|
191 2734.4253111878 8.90e+00
|
|
192 2881.0440511456 9.48e+00
|
|
193 2829.0234743423 9.21e+00
|
|
194 1612.0155771123 5.49e+00
|
|
195 2170.8124073850 7.91e+00
|
|
196 2731.9465384173 1.01e+01
|
|
197 -45.1371436241 2.09e+00
|
|
198 395.7704812183 4.56e+00
|
|
199 -157.7905982191 5.40e-02
|
|
200 -640.9056123462 2.42e+00
|
|
201 -24.1968257638 2.91e-01
|
|
202 -64.0541211848 3.14e-01
|
|
203 -62.5667032687 3.29e-01
|
|
204 -276084.4062090113 2.76e+03
|
|
205 -13817.0760846707 3.43e+02
|
|
206 -142.2226080933 7.81e-02
|
|
207 -784.3673308513 1.34e+01
|
|
208 -758.0409836040 2.41e+00
|
|
209 -24153.7717411013 1.72e+03
|
|
210 -212.2548932396 6.94e-01
|
|
211 -77565.0762480652 2.36e+03
|
|
212 -540.5686947767 2.78e+00
|
|
213 -676.1471434562 3.36e+00
|
|
214 18527.0402029870 2.12e+01
|
|
215 -77.8740110284 1.83e-01
|
|
216 -289.4478149299 2.19e-01
|
|
217 273.8363720893 8.54e-01
|
|
218 239.4815395868 8.63e-01
|
|
219 -182.2497909628 2.24e-01
|
|
220 -119.2244047915 5.68e-02
|
|
221 -121.2841652745 7.66e-02
|
|
222 -731.8052644822 2.00e+00
|
|
223 -1586.4959894639 1.48e+00
|
|
224 -817.6373994506 1.10e+00
|
|
225 -2918.9349786265 2.33e+00
|
|
226 -87.5884922552 4.82e-01
|
|
227 -1660.3904999292 1.41e+00
|
|
228 -296.1296163270 5.08e-01
|
|
229 -122.5358894157 5.32e-01
|
|
230 309.6834505063 6.12e-01
|
|
231 197.7298222004 7.02e-01
|
|
232 -52.9622273274 6.18e-01
|
|
233 -158.2054582633 1.05e-01
|
|
234 -1404.0508783466 3.84e+00
|
|
235 -2271.7957811855 1.68e+00
|
|
236 -163.7727922890 1.03e-01
|
|
237 884.4559432176 1.20e+00
|
|
238 96.4103924585 4.10e-01
|
|
239 622.1985316633 1.13e+00
|
|
240 9975.0520057127 1.29e+01
|
|
241 1147.2746634477 1.71e+00
|
|
242 681.9661892380 1.14e+00
|
|
243 -94.4006378566 2.31e-01
|
|
244 -42.7525554534 1.99e-01
|
|
245 20136.2819256616 2.43e+01
|
|
246 666.8933798463 1.48e+00
|
|
247 445.7083178680 9.90e-01
|
|
248 -147.0306460635 6.79e-02
|
|
249 -353.6422629745 8.61e-01
|
|
250 -381.3574276833 6.41e-01
|
|
251 -23002.8061670279 2.58e+01
|
|
252 -145.4656745659 3.18e-02
|
|
253 -22332.0415211696 2.30e+01
|
|
254 -31117.0915887298 3.19e+01
|
|
255 -28418.6416722219 2.91e+01
|
|
256 -29276.5196157906 2.98e+01
|
|
257 -30602.4606414911 3.13e+01
|
|
258 -22611.3512861123 2.27e+01
|
|
259 -32302.5815270226 3.25e+01
|
|
260 -53025.3303714860 5.15e+01
|
|
261 -41063.2559386714 4.17e+01
|
|
262 -44085.7007376620 4.38e+01
|
|
263 -46662.5165332216 4.58e+01
|
|
264 -50521.1856932606 5.74e+01
|
|
265 -53058.4850161093 5.98e+01
|
|
266 -25838.4123642920 2.63e+01
|
|
267 -28678.4894441176 2.85e+01
|
|
268 223.1003312662 3.66e-01
|
|
269 -73.4050072838 6.23e-02
|
|
270 -62637.3357589495 2.28e+02
|
|
271 -270.3216963190 1.61e+00
|
|
272 110440.4720559994 6.18e+02
|
|
273 -132.4332072853 2.85e-02
|
|
274 -143.1240933530 2.44e-02
|
|
275 -154.1751889055 7.16e-03
|
|
276 -154.4288848079 3.30e-03
|
|
277 -154.5302923777 2.44e-03
|
|
278 -154.6569506949 6.40e-05
|
|
279 -154.6570401277 2.51e-05
|
|
280 -154.6570521049 2.63e-06
|
|
281 -154.6570521529 3.94e-07
|
|
282 -154.6570522573 6.81e-08
|
|
283 -154.6570523532 1.52e-08
|
|
284 -154.6570523914 3.12e-09
|
|
285 -154.6570524001 5.88e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 432.37s wall 436.00s
|
|
<S^2> = 2.003742286
|
|
SCF energy in the final basis set = -154.6570524001
|
|
Total energy in the final basis set = -154.6570524001
|
|
|
|
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 20 0 0.000000 0.000000 Roots Converged
|
|
---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = 1.3498
|
|
Total energy for state 1: -154.60744958 au
|
|
<S**2> : 0.0060
|
|
S( 1) --> S( 2) amplitude = 1.0000 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 1.3498
|
|
Total energy for state 2: -154.60744958 au
|
|
<S**2> : 1.0037
|
|
S( 2) --> S( 2) amplitude = 1.0000 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 1.3498
|
|
Total energy for state 3: -154.60744958 au
|
|
<S**2> : 1.0037
|
|
S( 1) --> S( 1) amplitude = 1.0000 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 1.3498
|
|
Total energy for state 4: -154.60744958 au
|
|
<S**2> : 0.0060
|
|
S( 2) --> S( 1) amplitude = 1.0000 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 5.3427
|
|
Total energy for state 5: -154.46071070 au
|
|
<S**2> : 1.0036
|
|
S( 1) --> V( 1) amplitude = 1.0000 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 5.3427
|
|
Total energy for state 6: -154.46071070 au
|
|
<S**2> : 1.0036
|
|
S( 2) --> V( 1) amplitude = 1.0000 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 5.7940
|
|
Total energy for state 7: -154.44412608 au
|
|
<S**2> : 1.0036
|
|
S( 1) --> V( 3) amplitude = 1.0000 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 5.7940
|
|
Total energy for state 8: -154.44412608 au
|
|
<S**2> : 1.0036
|
|
S( 2) --> V( 3) amplitude = 1.0000 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 5.7940
|
|
Total energy for state 9: -154.44412608 au
|
|
<S**2> : 1.0036
|
|
S( 1) --> V( 2) amplitude = 1.0000 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 5.7940
|
|
Total energy for state 10: -154.44412608 au
|
|
<S**2> : 1.0036
|
|
S( 2) --> V( 2) amplitude = 1.0000 alpha
|
|
|
|
Excited state 11: excitation energy (eV) = 5.8949
|
|
Total energy for state 11: -154.44041860 au
|
|
<S**2> : 1.0059
|
|
D( 12) --> S( 2) amplitude = 1.0000
|
|
|
|
Excited state 12: excitation energy (eV) = 5.8949
|
|
Total energy for state 12: -154.44041860 au
|
|
<S**2> : 1.0059
|
|
D( 13) --> S( 2) amplitude = 1.0000
|
|
|
|
Excited state 13: excitation energy (eV) = 5.8949
|
|
Total energy for state 13: -154.44041860 au
|
|
<S**2> : 1.0059
|
|
D( 12) --> S( 1) amplitude = 1.0000
|
|
|
|
Excited state 14: excitation energy (eV) = 5.8949
|
|
Total energy for state 14: -154.44041860 au
|
|
<S**2> : 1.0059
|
|
D( 13) --> S( 1) amplitude = 1.0000
|
|
|
|
Excited state 15: excitation energy (eV) = 6.1003
|
|
Total energy for state 15: -154.43286923 au
|
|
<S**2> : 1.0035
|
|
S( 1) --> V( 4) amplitude = 1.0000 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 6.1003
|
|
Total energy for state 16: -154.43286923 au
|
|
<S**2> : 1.0035
|
|
S( 2) --> V( 4) amplitude = 1.0000 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 6.1023
|
|
Total energy for state 17: -154.43279599 au
|
|
<S**2> : 1.0037
|
|
S( 1) --> V( 5) amplitude = 1.0000 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 6.1023
|
|
Total energy for state 18: -154.43279599 au
|
|
<S**2> : 1.0037
|
|
S( 2) --> V( 5) amplitude = 1.0000 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 6.4965
|
|
Total energy for state 19: -154.41831203 au
|
|
<S**2> : 1.0050
|
|
D( 11) --> S( 2) amplitude = 1.0000
|
|
|
|
Excited state 20: excitation energy (eV) = 6.4965
|
|
Total energy for state 20: -154.41831203 au
|
|
<S**2> : 1.0050
|
|
D( 11) --> S( 1) amplitude = 1.0000
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 0.34s
|
|
System time 0.00s
|
|
Wall time 0.85s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-9.925 -9.925 -9.925 -9.925 -0.801 -0.578 -0.578 -0.467
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.461 -0.349 -0.340 -0.318 -0.318 -0.151 -0.151
|
|
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
|
|
-- Virtual --
|
|
0.024 0.043 0.058 0.058 0.069 0.148 0.149 0.149
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
|
0.216 0.224 0.241 0.290 0.290 0.295 0.295 0.301
|
|
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g
|
|
0.326 0.373 0.413 0.413 0.419 0.429 0.429 0.454
|
|
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
|
0.478 0.515 0.562 0.656 0.656 0.672 0.672 0.692
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
|
0.804 0.851 0.869 0.874 0.940 0.940 0.943 0.950
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
|
0.950 0.958 1.012 1.012 1.097 1.097 1.101 1.111
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
|
1.199 1.219 1.221 1.256 1.256 1.262 1.262 1.355
|
|
1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
|
|
1.362 1.494 1.511 1.532 1.548 1.608 1.608 1.706
|
|
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
|
|
1.706 1.783 1.872 2.060 2.060 2.283 2.284 2.293
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu
|
|
2.293 2.302 2.307 2.314 2.384 2.395 2.499 2.499
|
|
16 Eu 5 B2u 11 B1g 13 A1g 7 A2u 6 B2g 17 Eu 17 Eu
|
|
2.547 2.547 2.664 2.664 2.677 2.711 2.762 2.790
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
|
|
2.796 2.796 2.847 2.897 2.897 2.920 2.990 2.990
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 9 Eg 9 Eg
|
|
2.990 3.013 3.044 3.044 3.044 3.056 3.091 3.091
|
|
3 B1u 6 B2u 2 A1u 20 Eu 20 Eu 13 B1g 10 Eg 10 Eg
|
|
3.172 3.204 3.233 3.289 3.289 3.400 3.414 3.414
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
|
|
3.445 3.474 3.474 3.474 3.481 3.491 3.491 3.506
|
|
3 A1u 11 Eg 11 Eg 9 A2u 17 A1g 23 Eu 23 Eu 7 B2u
|
|
3.532 3.673 3.673 3.681 3.721 3.777 3.800 3.800
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
|
3.817 3.817 3.869 3.908 3.944 3.956 3.956 4.069
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
|
4.151 4.212 4.260 4.260 4.267 4.267 4.331 4.386
|
|
9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g
|
|
4.541 4.543 4.543 4.598 4.696 4.727 4.773 4.773
|
|
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
|
|
4.853 4.869 4.977 5.003 5.003 5.043 5.043 5.074
|
|
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g
|
|
5.096 5.153 5.592 5.592 5.617 5.635 6.110 6.220
|
|
10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
|
|
6.232 6.232 6.804 6.804 7.445 7.690 7.851 7.851
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
|
8.115 8.115 8.322 9.299 9.311 11.336 16.732 16.732
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
|
29.451
|
|
24 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-9.918 -9.918 -9.918 -9.918 -0.784 -0.559 -0.559 -0.460
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.448 -0.339 -0.311 -0.311 -0.295
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.101 -0.101 0.045 0.062 0.062 0.073 0.073 0.154
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
|
0.154 0.158 0.220 0.242 0.247 0.305 0.305 0.319
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g
|
|
0.319 0.319 0.327 0.400 0.423 0.423 0.425 0.434
|
|
2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
|
|
0.434 0.464 0.484 0.531 0.590 0.662 0.662 0.688
|
|
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
|
0.688 0.714 0.810 0.855 0.877 0.886 0.947 0.947
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
|
0.954 0.968 0.975 0.975 1.016 1.016 1.103 1.112
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 3 A2g
|
|
1.115 1.115 1.226 1.227 1.229 1.262 1.262 1.283
|
|
12 Eu 12 Eu 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
|
|
1.283 1.373 1.392 1.498 1.542 1.542 1.554 1.621
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu
|
|
1.621 1.742 1.742 1.792 1.893 2.070 2.070 2.308
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u
|
|
2.312 2.312 2.315 2.324 2.327 2.345 2.405 2.408
|
|
16 Eu 16 Eu 6 A2u 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g
|
|
2.509 2.509 2.577 2.577 2.683 2.683 2.702 2.711
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
|
2.794 2.796 2.816 2.816 2.866 2.922 2.922 2.951
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
|
3.013 3.015 3.015 3.043 3.063 3.075 3.075 3.084
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
|
3.117 3.117 3.178 3.244 3.252 3.299 3.299 3.404
|
|
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
|
|
3.428 3.428 3.453 3.485 3.497 3.497 3.501 3.501
|
|
22 Eu 22 Eu 3 A1u 17 A1g 23 Eu 23 Eu 11 Eg 11 Eg
|
|
3.518 3.527 3.559 3.676 3.676 3.699 3.722 3.780
|
|
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
|
3.827 3.827 3.828 3.828 3.897 3.908 3.949 3.977
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
|
3.977 4.078 4.177 4.216 4.266 4.266 4.288 4.288
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
|
4.337 4.387 4.556 4.556 4.572 4.616 4.703 4.747
|
|
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
|
|
4.776 4.776 4.872 4.886 4.994 5.022 5.022 5.048
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
|
5.048 5.080 5.132 5.155 5.596 5.596 5.620 5.658
|
|
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
|
6.117 6.223 6.247 6.247 6.811 6.811 7.466 7.702
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
|
7.861 7.861 8.136 8.136 8.342 9.309 9.319 11.345
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
|
16.742 16.742 29.462
|
|
35 Eu 35 Eu 24 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.118868 0.513132
|
|
2 C -0.118868 0.513132
|
|
3 C -0.118868 0.513132
|
|
4 C -0.118868 0.513132
|
|
5 H 0.118868 -0.013132
|
|
6 H 0.118868 -0.013132
|
|
7 H 0.118868 -0.013132
|
|
8 H 0.118868 -0.013132
|
|
--------------------------------------------------------
|
|
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 -22.0926 XY -0.0000 YY -22.0926
|
|
XZ -0.0000 YZ -0.0000 ZZ -26.8157
|
|
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 -113.3676 XXXY -0.0000 XXYY -45.7149
|
|
XYYY -0.0000 YYYY -113.3676 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -29.7877 XYZZ 0.0000 YYZZ -29.7877
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1693
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:04:482020WedDec914:04:482020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
|
|
|
|
Total job time: 438.38s(wall), 433.10s(cpu)
|
|
Wed Dec 9 14:04:48 2020
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|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
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* *
|
|
*************************************************************
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