673 lines
31 KiB
Plaintext
673 lines
31 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_cam_b3lyp.inp
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qchem cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/
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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 Feb 23 08:22:03 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem27063//
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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-CAM-B3LYP
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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 = CAM-B3LYP
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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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
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Correlation: 0.1900 VWN5 + 0.8100 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 -39.4123028969 2.16e-02
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2 -446.2006625555 2.72e+00
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3 -441.0605269512 2.72e+00
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4 -441.4962586389 2.72e+00
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5 -440.3236850489 2.72e+00
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6 -438.0106603094 2.72e+00
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7 -428.6750842426 2.72e+00
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8 -429.8692355434 2.72e+00
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9 -419.8410597881 2.72e+00
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10 -411.7009598710 2.72e+00
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11 -411.9678742295 2.72e+00
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12 -400.1088375752 2.71e+00
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13 -407.8950998667 2.71e+00
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14 -408.4985228733 2.71e+00
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15 -402.3218323623 2.71e+00
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16 -399.5575683825 2.71e+00
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17 126.3190210371 1.30e-01
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18 -7306.5639942355 2.52e+01
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19 407.3020384710 1.99e+00
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20 603.3640133840 2.35e+00
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21 724.3314057407 2.82e+00
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22 -105.5477296538 6.68e-02
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23 -119.4237986869 5.74e-02
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24 -116.6885522667 6.30e-02
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25 -115.3871194117 5.95e-02
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26 -132.9294659529 4.39e-02
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27 -222.5007371491 6.86e-01
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28 -221.7003232266 6.66e-01
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29 -243.0424600081 7.05e-01
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30 -212.8078144434 3.41e-01
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31 3142.9009810082 1.27e+01
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32 3279.7475689524 1.23e+01
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33 3495.3630361943 9.64e+00
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34 -7764.5917249756 2.10e+01
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35 -5898.7989720479 1.90e+01
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36 -6213.7963142885 2.19e+01
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37 -27824.8670324635 1.40e+02
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38 -3143.8758066093 1.88e+01
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39 -1289.0470498449 3.65e+00
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40 -19424.0072540778 1.08e+02
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41 -8674.6049069959 3.70e+01
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42 137.2489616130 1.09e+00
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43 69.1984112505 1.09e+00
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44 -164.3845609973 6.18e-01
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45 -110.1174129430 2.30e+00
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46 45.4910970944 1.95e-01
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47 -59028.0934329574 1.29e+02
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48 -203568.5991487706 3.42e+02
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49 -112569.2753962744 1.95e+02
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50 1805.0184839541 1.48e+01
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51 -208450.5149388188 3.97e+02
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52 -164527.0042603818 3.30e+02
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53 -165825.0382692662 3.33e+02
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54 -168979.6763598159 3.46e+02
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55 4338.1486466152 1.29e+01
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56 4760.0488161033 1.32e+01
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57 5163.8891362043 1.02e+01
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58 81198.4687704102 1.08e+02
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59 -1671.0397501451 6.76e+00
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60 497.9151999302 4.15e+00
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61 -1001.8108073285 2.58e+00
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62 5001.6841280622 1.04e+01
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63 51674.7520017186 1.07e+02
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64 80.2655848219 4.14e-01
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65 -98.0292258134 9.67e-01
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66 -257.4222671064 1.72e+00
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67 -194.4863182313 3.18e-01
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68 -77.5049260683 1.47e-01
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69 9637.2367211785 2.15e+02
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70 -89319.9445929924 7.74e+02
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71 7748.3760009807 3.32e+01
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72 2388.2069004934 1.24e+01
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73 4854.4265638129 2.06e+01
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74 4505.2476502460 2.21e+01
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75 612.7513019800 1.12e+02
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76 -110.0281823242 4.83e-02
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77 -168.3775330080 9.09e-01
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78 -95.8453342599 5.34e-01
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79 -121.0705451759 6.26e-01
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80 -131.8779454644 6.74e-01
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81 -157.9028999775 7.99e-01
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82 -238.9105092846 1.14e+00
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83 -240.2478042272 1.15e+00
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84 -226.8788291887 1.11e+00
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85 98.4537070958 5.05e-01
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86 -197.8553552615 9.06e-01
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87 -288.5732325814 1.21e+00
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88 -275.2790709777 1.11e+00
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89 -291.1654386624 1.16e+00
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90 -165.3335019430 6.61e-01
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91 -105.4491942955 3.23e-01
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92 -186.8028889796 5.98e-01
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93 -10190.2221556254 1.24e+02
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94 -19441.1129669745 1.55e+02
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95 -1031.6760194112 4.78e+00
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96 -1242.2244678655 5.74e+00
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97 -2482.2551877766 4.09e+00
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98 -1472.4939651735 2.63e+00
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99 -1368.2751658898 2.44e+00
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100 -3593.8814630666 5.73e+00
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101 -289.9062373192 4.84e-01
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102 -247.7250990298 3.40e-01
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103 -1238.4399541470 4.60e+00
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104 -1194.9012122295 4.52e+00
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105 -201.4445324555 2.04e-01
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106 -535429.2854689615 1.22e+03
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107 -135.2199130861 1.83e+00
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108 737775.3066596958 1.36e+03
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109 707303.4224272289 1.62e+03
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110 738828.2098603486 1.65e+03
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111 -44.9820305462 1.01e-01
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112 -54.7074471646 1.78e-01
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113 14953.0741673489 4.32e+01
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114 -6583.3744255755 1.06e+02
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115 -9929.0944895802 1.07e+02
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116 9067.8689316504 7.67e+01
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117 16688.4302585782 4.95e+01
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118 -4341.0526248091 1.09e+01
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119 12445.1974820742 4.63e+01
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120 11596.6870227502 2.70e+01
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121 -101.4600060884 8.21e-02
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122 1208.0087454645 2.34e+00
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123 -128.1095798940 5.07e-02
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124 -39.0065778183 4.15e-01
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125 -106.8431298032 2.46e-01
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126 -108.4112157585 2.66e-01
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127 -110.1693928728 2.53e-01
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128 -105.6841189335 2.46e-01
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129 -103.4775571303 2.43e-01
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130 -111.0426666005 2.34e-01
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131 -106.4225990168 2.30e-01
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132 -100.0282001420 2.46e-01
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133 -100.4854926780 2.45e-01
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134 -106.7988931157 2.38e-01
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135 -107.4354177875 2.30e-01
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136 -153.7114858092 1.34e-02
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137 -154.4660529456 3.07e-03
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138 -154.5523273332 2.04e-03
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139 -154.6307277382 1.05e-04
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140 -154.6307963170 2.33e-05
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141 -154.6307677060 6.85e-06
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142 -154.6307482284 7.40e-07
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143 -154.6307490402 2.48e-07
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144 -154.6307492774 6.49e-08
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145 -154.6307492609 1.06e-08
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146 -154.6307492674 1.85e-09
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147 -154.6307492659 3.00e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 347.79s wall 349.00s
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<S^2> = 2.005466057
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SCF energy in the final basis set = -154.6307492659
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Total energy in the final basis set = -154.6307492659
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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 20 0.010184 0.000682
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2 0 20 0.002479 0.000528
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3 0 20 0.000641 0.000147
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4 4 16 0.000116 0.000017
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5 10 10 0.000026 0.000004
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6 20 0 0.000007 0.000001 Roots Converged
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---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = 0.9129
|
|
Total energy for state 1: -154.59720217 au
|
|
<S**2> : 0.0217
|
|
S( 1) --> S( 1) amplitude = 0.7029 alpha
|
|
S( 2) --> S( 2) amplitude = 0.7029 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 0.9251
|
|
Total energy for state 2: -154.59675272 au
|
|
<S**2> : 2.0086
|
|
S( 1) --> S( 1) amplitude = -0.7055 alpha
|
|
S( 2) --> S( 2) amplitude = 0.7055 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 1.5078
|
|
Total energy for state 3: -154.57533929 au
|
|
<S**2> : 0.0099
|
|
S( 1) --> S( 2) amplitude = 0.7061 alpha
|
|
S( 2) --> S( 1) amplitude = -0.7061 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 1.5895
|
|
Total energy for state 4: -154.57233639 au
|
|
<S**2> : 0.0087
|
|
S( 1) --> S( 2) amplitude = 0.7063 alpha
|
|
S( 2) --> S( 1) amplitude = 0.7063 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 6.1680
|
|
Total energy for state 5: -154.40407897 au
|
|
<S**2> : 1.0118
|
|
S( 2) --> V( 1) amplitude = 0.9690 alpha
|
|
S( 2) --> V( 4) amplitude = 0.2113 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 6.1680
|
|
Total energy for state 6: -154.40407897 au
|
|
<S**2> : 1.0118
|
|
S( 1) --> V( 1) amplitude = 0.9690 alpha
|
|
S( 1) --> V( 4) amplitude = -0.2113 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 6.1827
|
|
Total energy for state 7: -154.40353825 au
|
|
<S**2> : 1.0126
|
|
D( 12) --> S( 1) amplitude = 0.7034
|
|
D( 13) --> S( 2) amplitude = 0.7034
|
|
|
|
Excited state 8: excitation energy (eV) = 6.1892
|
|
Total energy for state 8: -154.40330005 au
|
|
<S**2> : 1.0056
|
|
D( 10) --> S( 1) amplitude = 0.5844
|
|
S( 1) --> V( 5) amplitude = 0.8046 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 6.1892
|
|
Total energy for state 9: -154.40330005 au
|
|
<S**2> : 1.0056
|
|
D( 10) --> S( 2) amplitude = 0.5844
|
|
S( 2) --> V( 5) amplitude = 0.8046 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 6.2268
|
|
Total energy for state 10: -154.40191893 au
|
|
<S**2> : 1.0136
|
|
D( 12) --> S( 1) amplitude = -0.7026
|
|
D( 13) --> S( 2) amplitude = 0.7026
|
|
|
|
Excited state 11: excitation energy (eV) = 6.4468
|
|
Total energy for state 11: -154.39383470 au
|
|
<S**2> : 1.0159
|
|
S( 1) --> V( 2) amplitude = 0.6959 alpha
|
|
S( 2) --> V( 3) amplitude = 0.6959 alpha
|
|
|
|
Excited state 12: excitation energy (eV) = 6.4915
|
|
Total energy for state 12: -154.39219046 au
|
|
<S**2> : 1.0128
|
|
S( 1) --> V( 2) amplitude = 0.6971 alpha
|
|
S( 2) --> V( 3) amplitude = -0.6971 alpha
|
|
|
|
Excited state 13: excitation energy (eV) = 6.5036
|
|
Total energy for state 13: -154.39174726 au
|
|
<S**2> : 1.0174
|
|
D( 12) --> S( 2) amplitude = 0.6903
|
|
D( 13) --> S( 1) amplitude = -0.6903
|
|
|
|
Excited state 14: excitation energy (eV) = 6.5057
|
|
Total energy for state 14: -154.39166953 au
|
|
<S**2> : 1.0082
|
|
D( 12) --> S( 2) amplitude = 0.7034
|
|
D( 13) --> S( 1) amplitude = 0.7034
|
|
|
|
Excited state 15: excitation energy (eV) = 6.6820
|
|
Total energy for state 15: -154.38519113 au
|
|
<S**2> : 1.0071
|
|
S( 1) --> V( 3) amplitude = 0.6857 alpha
|
|
S( 1) --> V( 7) amplitude = -0.1634 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6857 alpha
|
|
S( 2) --> V( 6) amplitude = -0.1634 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 6.7240
|
|
Total energy for state 16: -154.38364779 au
|
|
<S**2> : 1.0069
|
|
S( 1) --> V( 3) amplitude = -0.6785 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6785 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 7.0671
|
|
Total energy for state 17: -154.37103952 au
|
|
<S**2> : 1.0162
|
|
D( 11) --> S( 2) amplitude = 0.9766
|
|
S( 1) --> V( 4) amplitude = 0.1754 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 7.0671
|
|
Total energy for state 18: -154.37103952 au
|
|
<S**2> : 1.0162
|
|
D( 11) --> S( 1) amplitude = 0.9766
|
|
S( 2) --> V( 4) amplitude = 0.1754 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 7.1518
|
|
Total energy for state 19: -154.36792476 au
|
|
<S**2> : 1.0087
|
|
D( 11) --> S( 2) amplitude = -0.1792
|
|
S( 1) --> V( 1) amplitude = 0.2166 alpha
|
|
S( 1) --> V( 4) amplitude = 0.9527 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 7.1518
|
|
Total energy for state 20: -154.36792476 au
|
|
<S**2> : 1.0087
|
|
D( 11) --> S( 1) amplitude = -0.1792
|
|
S( 2) --> V( 1) amplitude = -0.2166 alpha
|
|
S( 2) --> V( 4) amplitude = 0.9527 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 139.65s
|
|
System time 0.00s
|
|
Wall time 141.54s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.265 -10.265 -10.265 -10.265 -0.972 -0.730 -0.730 -0.596
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.592 -0.467 -0.465 -0.430 -0.430 -0.244 -0.244
|
|
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
|
|
-- Virtual --
|
|
0.091 0.101 0.115 0.115 0.125 0.217 0.217 0.217
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
|
0.284 0.297 0.325 0.370 0.370 0.373 0.373 0.384
|
|
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
|
|
0.405 0.456 0.489 0.489 0.489 0.518 0.518 0.524
|
|
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
|
0.571 0.605 0.650 0.739 0.739 0.768 0.768 0.802
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
|
0.892 0.947 0.958 0.969 1.035 1.035 1.040 1.053
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
|
1.053 1.059 1.115 1.115 1.198 1.198 1.203 1.214
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
|
1.307 1.328 1.329 1.363 1.363 1.368 1.368 1.456
|
|
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
|
|
1.474 1.616 1.635 1.638 1.650 1.720 1.720 1.838
|
|
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
|
|
1.838 1.900 2.005 2.186 2.186 2.423 2.423 2.431
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 11 B1g
|
|
2.433 2.433 2.438 2.442 2.516 2.539 2.627 2.627
|
|
16 Eu 16 Eu 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
|
2.686 2.686 2.799 2.799 2.811 2.851 2.913 2.925
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
|
|
2.937 2.937 2.982 3.040 3.040 3.063 3.129 3.131
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
|
3.131 3.155 3.185 3.185 3.191 3.198 3.232 3.232
|
|
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
|
|
3.307 3.350 3.366 3.429 3.429 3.547 3.554 3.554
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
|
|
3.578 3.603 3.616 3.616 3.621 3.636 3.636 3.652
|
|
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
|
3.672 3.816 3.816 3.822 3.866 3.919 3.933 3.933
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
|
3.962 3.962 4.016 4.045 4.078 4.092 4.092 4.216
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
|
4.296 4.363 4.407 4.407 4.409 4.409 4.483 4.523
|
|
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
|
|
4.693 4.699 4.699 4.746 4.851 4.865 4.916 4.916
|
|
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
|
|
5.003 5.009 5.113 5.153 5.153 5.193 5.193 5.230
|
|
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
|
|
5.233 5.306 5.750 5.750 5.782 5.789 6.267 6.376
|
|
9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
|
|
6.385 6.385 6.964 6.964 7.619 7.858 8.019 8.019
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
|
8.293 8.293 8.506 9.481 9.510 11.518 16.964 16.964
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
|
29.790
|
|
24 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.258 -10.257 -10.257 -10.257 -0.949 -0.703 -0.703 -0.588
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.577 -0.454 -0.422 -0.422 -0.380
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.021 -0.021 0.103 0.118 0.118 0.129 0.169 0.222
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
|
0.222 0.224 0.286 0.312 0.329 0.390 0.390 0.396
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
|
|
0.396 0.401 0.405 0.486 0.494 0.496 0.496 0.523
|
|
2 Eg 4 B1g 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu
|
|
0.523 0.531 0.577 0.626 0.686 0.742 0.742 0.785
|
|
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
|
0.785 0.820 0.897 0.952 0.970 0.973 1.040 1.040
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
|
1.048 1.070 1.075 1.075 1.119 1.119 1.205 1.212
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
|
1.212 1.216 1.328 1.335 1.337 1.368 1.368 1.387
|
|
12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
|
|
1.387 1.468 1.498 1.621 1.644 1.654 1.661 1.731
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
|
|
1.731 1.868 1.868 1.906 2.024 2.193 2.193 2.442
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
|
|
2.447 2.448 2.449 2.449 2.451 2.476 2.534 2.551
|
|
2 B1u 13 A1g 16 Eu 16 Eu 6 A2u 5 B2u 7 A2u 6 B2g
|
|
2.636 2.636 2.712 2.712 2.813 2.813 2.831 2.853
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
|
2.930 2.940 2.955 2.955 3.001 3.062 3.062 3.088
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
|
3.148 3.153 3.153 3.180 3.205 3.210 3.210 3.225
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
|
3.252 3.252 3.312 3.379 3.381 3.436 3.436 3.551
|
|
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g
|
|
3.565 3.565 3.583 3.625 3.636 3.639 3.639 3.642
|
|
22 Eu 22 Eu 3 A1u 17 A1g 9 A2u 11 Eg 11 Eg 23 Eu
|
|
3.642 3.669 3.693 3.818 3.818 3.838 3.867 3.921
|
|
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
|
3.954 3.954 3.972 3.972 4.038 4.045 4.082 4.106
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
|
4.106 4.224 4.317 4.366 4.407 4.407 4.432 4.432
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
|
4.487 4.525 4.710 4.710 4.719 4.761 4.857 4.879
|
|
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
|
|
4.917 4.917 5.012 5.028 5.125 5.169 5.169 5.197
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
|
5.197 5.240 5.253 5.308 5.755 5.755 5.785 5.806
|
|
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
|
6.273 6.380 6.396 6.396 6.970 6.970 7.636 7.867
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
|
8.026 8.026 8.309 8.309 8.522 9.489 9.516 11.525
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
|
16.972 16.972 29.798
|
|
35 Eu 35 Eu 24 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.160223 0.513010
|
|
2 C -0.160223 0.513010
|
|
3 C -0.160223 0.513010
|
|
4 C -0.160223 0.513010
|
|
5 H 0.160223 -0.013010
|
|
6 H 0.160223 -0.013010
|
|
7 H 0.160223 -0.013010
|
|
8 H 0.160223 -0.013010
|
|
--------------------------------------------------------
|
|
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 -21.7412 XY -0.0000 YY -21.7412
|
|
XZ 0.0000 YZ -0.0000 ZZ -26.9827
|
|
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 -109.8575 XXXY -0.0000 XXYY -45.5507
|
|
XYYY -0.0000 YYYY -109.8575 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -29.7443 XYZZ -0.0000 YYZZ -29.7443
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -32.4278
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:30:142021TueFeb2308:30:142021\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: 491.03s(wall), 487.77s(cpu)
|
|
Tue Feb 23 08:30:14 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|