554 lines
26 KiB
Plaintext
554 lines
26 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_square_sf_b3lyp.inp
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qchem cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_b3lyp.inp_42301.0 /mnt/beegfs/tmpdir/qchem42301/
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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 14:06:44 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem42301//
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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-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 = 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 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 -39.9007490719 2.88e-02
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2 17590.5841227452 4.44e+02
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3 17441.0573730365 4.41e+02
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4 16948.3174138457 4.38e+02
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5 16794.4173208864 4.36e+02
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6 16737.1628897302 4.35e+02
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7 16792.8612765564 4.35e+02
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8 16793.6149251226 4.35e+02
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9 16804.1728415490 4.35e+02
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10 16922.8578357622 4.37e+02
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11 16741.7993544352 4.36e+02
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12 16720.1014377759 4.36e+02
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13 16736.5955935915 4.36e+02
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14 16720.8824925596 4.36e+02
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15 16716.8332303597 4.36e+02
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16 16713.1931827546 4.36e+02
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17 113.3826844358 1.13e-01
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18 -145.7762870244 2.68e-02
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19 -145.0651290441 1.78e-02
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20 -152.8337843680 9.52e-03
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21 -154.6880705498 1.16e-03
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22 -154.7269290208 3.04e-04
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23 -154.7283008499 1.85e-05
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24 -154.7283093141 3.00e-06
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25 -154.7283096136 3.74e-07
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26 -154.7283096214 9.63e-08
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27 -154.7283096216 1.18e-08
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28 -154.7283096217 2.46e-09
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29 -154.7283096216 3.36e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 53.09s wall 54.00s
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<S^2> = 2.005002964
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SCF energy in the final basis set = -154.7283096216
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Total energy in the final basis set = -154.7283096216
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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 0.005601 0.000463
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2 0 20 0.000383 0.000041
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3 5 15 0.000053 0.000008
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4 16 4 0.000592 0.000289
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5 18 2 0.000107 0.000050
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6 18 2 0.000022 0.000008
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7 20 0 0.000007 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) = 1.0127
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Total energy for state 1: -154.69109329 au
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<S**2> : 2.0072
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S( 1) --> S( 1) amplitude = -0.7065 alpha
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S( 2) --> S( 2) amplitude = 0.7065 alpha
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Excited state 2: excitation energy (eV) = 1.0329
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Total energy for state 2: -154.69035101 au
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<S**2> : 0.0132
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S( 1) --> S( 1) amplitude = 0.7053 alpha
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S( 2) --> S( 2) amplitude = 0.7053 alpha
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Excited state 3: excitation energy (eV) = 1.5190
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Total energy for state 3: -154.67248786 au
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<S**2> : 0.0085
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S( 1) --> S( 2) amplitude = 0.7069 alpha
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S( 2) --> S( 1) amplitude = -0.7069 alpha
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Excited state 4: excitation energy (eV) = 1.5803
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Total energy for state 4: -154.67023571 au
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<S**2> : 0.0081
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S( 1) --> S( 2) amplitude = 0.7069 alpha
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S( 2) --> S( 1) amplitude = 0.7069 alpha
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Excited state 5: excitation energy (eV) = 5.7701
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Total energy for state 5: -154.51626374 au
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<S**2> : 1.0061
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S( 2) --> V( 1) amplitude = 0.9905 alpha
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Excited state 6: excitation energy (eV) = 5.7701
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Total energy for state 6: -154.51626374 au
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<S**2> : 1.0061
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S( 1) --> V( 1) amplitude = 0.9905 alpha
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Excited state 7: excitation energy (eV) = 6.1079
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Total energy for state 7: -154.50384828 au
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<S**2> : 1.0085
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D( 12) --> S( 1) amplitude = 0.7032
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D( 13) --> S( 2) amplitude = -0.7032
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Excited state 8: excitation energy (eV) = 6.1391
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|
|
Total energy for state 8: -154.50270127 au
|
||
|
|
<S**2> : 1.0072
|
||
|
|
S( 1) --> V( 2) amplitude = -0.7024 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.7024 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 6.1414
|
||
|
|
Total energy for state 9: -154.50261779 au
|
||
|
|
<S**2> : 1.0076
|
||
|
|
D( 12) --> S( 1) amplitude = 0.4313
|
||
|
|
D( 13) --> S( 2) amplitude = 0.4313
|
||
|
|
S( 1) --> V( 2) amplitude = 0.5578 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.5578 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 6.1415
|
||
|
|
Total energy for state 10: -154.50261431 au
|
||
|
|
<S**2> : 1.0050
|
||
|
|
D( 11) --> S( 1) amplitude = 0.5211
|
||
|
|
S( 1) --> V( 5) amplitude = 0.8509 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 6.1415
|
||
|
|
Total energy for state 11: -154.50261431 au
|
||
|
|
<S**2> : 1.0050
|
||
|
|
D( 11) --> S( 2) amplitude = 0.5211
|
||
|
|
S( 2) --> V( 5) amplitude = 0.8509 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 6.1559
|
||
|
|
Total energy for state 12: -154.50208300 au
|
||
|
|
<S**2> : 1.0083
|
||
|
|
D( 12) --> S( 1) amplitude = 0.5587
|
||
|
|
D( 13) --> S( 2) amplitude = 0.5587
|
||
|
|
S( 1) --> V( 2) amplitude = -0.4314 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = -0.4314 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 6.2648
|
||
|
|
Total energy for state 13: -154.49808306 au
|
||
|
|
<S**2> : 1.0059
|
||
|
|
D( 12) --> S( 2) amplitude = 0.2040
|
||
|
|
D( 13) --> S( 1) amplitude = 0.2040
|
||
|
|
S( 1) --> V( 3) amplitude = 0.6731 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.6731 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 6.2677
|
||
|
|
Total energy for state 14: -154.49797717 au
|
||
|
|
<S**2> : 1.0050
|
||
|
|
S( 1) --> V( 3) amplitude = -0.7036 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = 0.7036 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.3223
|
||
|
|
Total energy for state 15: -154.49596885 au
|
||
|
|
<S**2> : 1.0074
|
||
|
|
D( 12) --> S( 2) amplitude = 0.7059
|
||
|
|
D( 13) --> S( 1) amplitude = -0.7059
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.3620
|
||
|
|
Total energy for state 16: -154.49450947 au
|
||
|
|
<S**2> : 1.0104
|
||
|
|
D( 12) --> S( 2) amplitude = 0.6746
|
||
|
|
D( 13) --> S( 1) amplitude = 0.6746
|
||
|
|
S( 1) --> V( 3) amplitude = -0.2052 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.2052 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.6098
|
||
|
|
Total energy for state 17: -154.48540468 au
|
||
|
|
<S**2> : 1.0057
|
||
|
|
S( 1) --> V( 4) amplitude = 0.9900 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.6098
|
||
|
|
Total energy for state 18: -154.48540468 au
|
||
|
|
<S**2> : 1.0057
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9900 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.9912
|
||
|
|
Total energy for state 19: -154.47138792 au
|
||
|
|
<S**2> : 1.0105
|
||
|
|
D( 10) --> S( 2) amplitude = -0.9968
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.9912
|
||
|
|
Total energy for state 20: -154.47138792 au
|
||
|
|
<S**2> : 1.0105
|
||
|
|
D( 10) --> S( 1) amplitude = -0.9968
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 70.41s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 77.42s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.194 -10.193 -10.193 -10.193 -0.890 -0.653 -0.653 -0.527
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.523 -0.401 -0.396 -0.369 -0.369 -0.189 -0.189
|
||
|
|
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
|
||
|
|
-- Virtual --
|
||
|
|
0.043 0.061 0.075 0.075 0.087 0.168 0.171 0.171
|
||
|
|
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
|
||
|
|
0.237 0.247 0.271 0.319 0.319 0.320 0.320 0.331
|
||
|
|
2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g
|
||
|
|
0.352 0.402 0.439 0.439 0.442 0.463 0.463 0.477
|
||
|
|
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
|
||
|
|
0.515 0.546 0.591 0.685 0.685 0.705 0.705 0.739
|
||
|
|
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
|
||
|
|
0.837 0.887 0.900 0.908 0.974 0.974 0.978 0.989
|
||
|
|
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
|
||
|
|
0.989 0.996 1.054 1.054 1.137 1.137 1.140 1.153
|
||
|
|
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
|
||
|
|
1.240 1.264 1.265 1.300 1.300 1.302 1.302 1.395
|
||
|
|
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
|
||
|
|
1.409 1.549 1.570 1.575 1.588 1.654 1.654 1.770
|
||
|
|
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
|
||
|
|
1.770 1.834 1.935 2.118 2.118 2.347 2.348 2.360
|
||
|
|
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu
|
||
|
|
2.360 2.362 2.368 2.370 2.445 2.464 2.558 2.558
|
||
|
|
16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
|
||
|
|
2.612 2.612 2.727 2.727 2.741 2.777 2.840 2.855
|
||
|
|
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
|
||
|
|
2.866 2.866 2.912 2.966 2.966 2.989 3.055 3.058
|
||
|
|
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
|
||
|
|
3.058 3.083 3.113 3.113 3.117 3.125 3.158 3.158
|
||
|
|
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
|
||
|
|
3.234 3.276 3.298 3.357 3.357 3.475 3.481 3.481
|
||
|
|
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
|
||
|
|
3.505 3.535 3.542 3.542 3.548 3.563 3.563 3.577
|
||
|
|
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
|
||
|
|
3.599 3.743 3.743 3.748 3.792 3.844 3.863 3.863
|
||
|
|
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
|
||
|
|
3.889 3.889 3.941 3.972 4.006 4.019 4.019 4.143
|
||
|
|
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
|
||
|
|
4.221 4.288 4.333 4.333 4.334 4.334 4.410 4.451
|
||
|
|
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
|
||
|
|
4.618 4.625 4.625 4.671 4.778 4.795 4.842 4.842
|
||
|
|
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
|
||
|
|
4.930 4.936 5.042 5.078 5.078 5.119 5.119 5.158
|
||
|
|
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g
|
||
|
|
5.162 5.231 5.675 5.675 5.705 5.713 6.195 6.301
|
||
|
|
10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
|
||
|
|
6.315 6.315 6.890 6.890 7.547 7.783 7.949 7.949
|
||
|
|
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
|
||
|
|
8.219 8.219 8.431 9.408 9.435 11.456 16.903 16.903
|
||
|
|
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
|
||
|
|
29.728
|
||
|
|
24 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.186 -10.186 -10.186 -10.185 -0.868 -0.628 -0.628 -0.519
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.508 -0.390 -0.361 -0.361 -0.327
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.074 -0.074 0.063 0.079 0.079 0.091 0.109 0.176
|
||
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
|
||
|
|
0.176 0.178 0.240 0.265 0.276 0.335 0.335 0.347
|
||
|
|
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
|
||
|
|
0.347 0.349 0.353 0.433 0.448 0.448 0.449 0.468
|
||
|
|
2 Eg 4 B1g 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
|
||
|
|
0.468 0.486 0.521 0.564 0.624 0.689 0.689 0.722
|
||
|
|
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
|
||
|
|
0.722 0.760 0.842 0.890 0.910 0.916 0.981 0.981
|
||
|
|
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
|
||
|
|
0.988 1.006 1.013 1.013 1.058 1.058 1.142 1.153
|
||
|
|
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
|
||
|
|
1.153 1.155 1.264 1.272 1.272 1.305 1.305 1.322
|
||
|
|
12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
|
||
|
|
1.322 1.411 1.436 1.554 1.583 1.593 1.600 1.666
|
||
|
|
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
|
||
|
|
1.666 1.804 1.804 1.841 1.955 2.126 2.126 2.372
|
||
|
|
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u
|
||
|
|
2.376 2.377 2.377 2.377 2.380 2.408 2.464 2.476
|
||
|
|
11 B1g 16 Eu 16 Eu 6 A2u 13 A1g 5 B2u 7 A2u 6 B2g
|
||
|
|
2.567 2.567 2.638 2.638 2.743 2.743 2.763 2.778
|
||
|
|
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
|
||
|
|
2.859 2.869 2.884 2.884 2.930 2.989 2.989 3.016
|
||
|
|
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
|
||
|
|
3.075 3.080 3.080 3.109 3.131 3.139 3.139 3.152
|
||
|
|
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
|
||
|
|
3.180 3.180 3.239 3.310 3.313 3.365 3.365 3.479
|
||
|
|
10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g
|
||
|
|
3.492 3.492 3.511 3.552 3.566 3.566 3.569 3.569
|
||
|
|
22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu
|
||
|
|
3.572 3.595 3.622 3.745 3.745 3.764 3.793 3.846
|
||
|
|
9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
|
||
|
|
3.885 3.885 3.898 3.898 3.964 3.972 4.010 4.036
|
||
|
|
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
|
||
|
|
4.036 4.151 4.244 4.291 4.333 4.333 4.358 4.358
|
||
|
|
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
|
||
|
|
4.414 4.451 4.636 4.636 4.644 4.686 4.784 4.811
|
||
|
|
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
|
||
|
|
4.844 4.844 4.939 4.956 5.057 5.094 5.094 5.123
|
||
|
|
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
|
||
|
|
5.123 5.164 5.189 5.232 5.679 5.679 5.708 5.731
|
||
|
|
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
|
||
|
|
6.201 6.304 6.326 6.326 6.896 6.896 7.564 7.792
|
||
|
|
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
|
||
|
|
7.957 7.957 8.236 8.236 8.448 9.416 9.442 11.464
|
||
|
|
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
|
||
|
|
16.911 16.911 29.736
|
||
|
|
35 Eu 35 Eu 24 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.144721 0.513285
|
||
|
|
2 C -0.144721 0.513285
|
||
|
|
3 C -0.144721 0.513285
|
||
|
|
4 C -0.144721 0.513285
|
||
|
|
5 H 0.144721 -0.013285
|
||
|
|
6 H 0.144721 -0.013285
|
||
|
|
7 H 0.144721 -0.013285
|
||
|
|
8 H 0.144721 -0.013285
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.7995 XY -0.0000 YY -21.7995
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -26.8630
|
||
|
|
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 -110.3704 XXXY -0.0000 XXYY -45.3293
|
||
|
|
XYYY -0.0000 YYYY -110.3704 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -29.6047 XYZZ -0.0000 YYZZ -29.6047
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1289
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:08:572020WedDec914:08:572020\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: 132.47s(wall), 123.87s(cpu)
|
||
|
|
Wed Dec 9 14:08:57 2020
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|