560 lines
26 KiB
Plaintext
560 lines
26 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_cis_d_6_31G_d.inp
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qchem CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/
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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 Mar 10 10:54:52 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem3967//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Core orbitals will be frozen
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-CIS(D)
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = CIS(D)
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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THRESH = 12
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PURECART = 1111
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SPIN_FLIP = TRUE
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CIS_N_ROOTS = 8
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UNRESTRICTED = TRUE
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RPA = FALSE
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MEM_TOTAL = 10000
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MEM_STATIC = 5000
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AO2MO_DISK = 4000
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 basis functions
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Total QAlloc Memory Limit 10000 MB
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Mega-Array Size 4888 MB
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MEM_STATIC part 5000 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.0598004125 4.24e-02
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2 -153.5721137868 2.95e-03
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3 -153.6143304814 7.64e-04
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4 -153.6178219351 1.27e-04
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5 -153.6179419895 6.30e-05
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6 -153.6179732663 2.95e-05
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7 -153.6179831399 9.71e-06
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8 -153.6179843429 1.88e-06
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9 -153.6179843880 4.04e-07
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10 -153.6179843899 1.05e-07
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11 -153.6179843900 2.38e-08
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12 -153.6179843901 3.09e-09
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13 -153.6179843902 5.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.05s wall 1.00s
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<S^2> = 2.015991460
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SCF energy in the final basis set = -153.6179843902
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Total energy in the final basis set = -153.6179843902
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Spin-flip UCIS calculation will be performed
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Using Frozen Core approximation: 4 lowest orbitals not used
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 8 0.013428 0.003212
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2 0 8 0.005819 0.001546
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3 0 8 0.010556 0.004007
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4 0 8 0.002668 0.001040
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5 0 8 0.000705 0.000249
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6 1 7 0.000280 0.000163
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7 2 6 0.000107 0.000083
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8 5 3 0.000029 0.000023
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9 7 1 0.000009 0.000005
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10 8 0 0.000004 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS 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) = -1.3459
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Total energy for state 1: -153.66744457 au
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<S**2> : 0.0812
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S( 5) --> V( 3) amplitude = -0.2191 alpha
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S( 5) --> V( 13) amplitude = 0.1821 alpha
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S( 6) --> S( 1) amplitude = 0.8847 alpha
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S( 6) --> V( 11) amplitude = -0.3147 alpha
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Excited state 2: excitation energy (eV) = 0.1686
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Total energy for state 2: -153.61178778 au
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<S**2> : 2.0446
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S( 5) --> S( 1) amplitude = -0.6464 alpha
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S( 5) --> V( 11) amplitude = 0.2537 alpha
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S( 6) --> V( 3) amplitude = 0.5973 alpha
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S( 6) --> V( 13) amplitude = -0.3853 alpha
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Excited state 3: excitation energy (eV) = 2.5077
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Total energy for state 3: -153.52582652 au
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<S**2> : 0.0449
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S( 5) --> S( 1) amplitude = -0.6730 alpha
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S( 5) --> V( 11) amplitude = 0.2168 alpha
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S( 6) --> V( 3) amplitude = -0.6496 alpha
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S( 6) --> V( 13) amplitude = 0.2724 alpha
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Excited state 4: excitation energy (eV) = 4.0326
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Total energy for state 4: -153.46978890 au
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<S**2> : 0.0915
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S( 5) --> V( 3) amplitude = -0.8012 alpha
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S( 5) --> V( 13) amplitude = 0.4640 alpha
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S( 6) --> S( 1) amplitude = -0.3381 alpha
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Excited state 5: excitation energy (eV) = 4.4527
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Total energy for state 5: -153.45434906 au
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<S**2> : 1.0238
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S( 6) --> V( 2) amplitude = 0.9396 alpha
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S( 6) --> V( 10) amplitude = -0.2804 alpha
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Excited state 6: excitation energy (eV) = 4.4567
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Total energy for state 6: -153.45420351 au
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<S**2> : 1.0272
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D( 13) --> S( 1) amplitude = 0.2063
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S( 6) --> S( 2) amplitude = 0.8722 alpha
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S( 6) --> V( 7) amplitude = -0.2030 alpha
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S( 6) --> V( 14) amplitude = -0.1638 alpha
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S( 6) --> V( 17) amplitude = 0.3221 alpha
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Excited state 7: excitation energy (eV) = 4.6776
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Total energy for state 7: -153.44608540 au
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<S**2> : 1.0249
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S( 6) --> V( 1) amplitude = 0.9626 alpha
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S( 6) --> V( 15) amplitude = -0.1813 alpha
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Excited state 8: excitation energy (eV) = 5.1450
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Total energy for state 8: -153.42891078 au
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<S**2> : 1.0193
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S( 6) --> V( 5) amplitude = 0.9731 alpha
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---------------------------------------------------
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Setting up for CIS(D)
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SETman timing summary (seconds)
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CPU time 3.90s
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System time 0.00s
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Wall time 4.19s
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Algorithm is semi-direct
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Memory given = 703 MB Disk given = 4000 MB
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MP2 correlation energy = -0.4836572452 au
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Total ground state energy = -154.1016416353 au
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---------------------------------------------------
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CIS(D) Excitation Energies
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---------------------------------------------------
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CIS(D) excitation energy for state 1 = -1.8272 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.02 0.01 0.02 0.00 0.00 0.01 0.01
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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0.0000 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272
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0.0000 2.4580 2.0695 4.6725 5.1486 5.6467 6.3845 5.8631
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by state number 2 -1.8272
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by state number 3 -1.8272
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by state number 4 -1.8272
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by state number 5 -1.8272
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by state number 6 -1.8272
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by state number 7 -1.8272
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by state number 8 -1.8272
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CIS(D) excitation energy for state 2 = 2.4237 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.01 0.00 0.35 0.01 0.04 0.04 0.04 0.11
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.8884 0.0000 2.0238 2.4237 2.4237 2.4237 2.4237 2.4236
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2.4237 0.0000 2.4238 4.6140 5.1224 5.6451 6.3210 5.8168
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by state number 1 2.4237
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by state number 3 2.4238
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by state number 4 2.4237
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by state number 5 2.4237
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by state number 6 2.4237
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by state number 7 2.4237
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by state number 8 2.4236
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CIS(D) excitation energy for state 3 = 1.9478 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.02 0.50 0.00 0.11 0.02 0.55 0.01 0.56
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-1.9905 1.9477 0.0000 1.9478 1.9478 1.9473 1.9478 1.9478
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1.9478 2.3686 0.0000 4.5175 5.0793 5.6430 6.2144 5.7409
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by state number 1 1.9478
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by state number 2 1.9477
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by state number 4 1.9478
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by state number 5 1.9478
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by state number 6 1.9473
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by state number 7 1.9478
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by state number 8 1.9478
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CIS(D) excitation energy for state 4 = 4.4503 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.02 0.51 0.04 0.00 0.34 0.00 0.01 0.00
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-2.0626 2.3309 1.8940 0.0000 4.4503 4.4503 4.4503 4.4503
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4.4503 4.4503 4.4502 0.0000 5.0492 5.6406 6.1388 5.6885
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by state number 1 4.4503
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by state number 2 4.4503
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by state number 3 4.4502
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by state number 5 4.4503
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by state number 6 4.4503
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by state number 7 4.4503
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by state number 8 4.4503
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CIS(D) excitation energy for state 5 = 5.0406 eV
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Mixing theta caused by each excited state
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1 2 3 4 5 6 7 8
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0.00 0.01 0.07 0.05 0.00 0.17 0.09 0.04
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Estimated CIS(D) corrected by each excited state
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1 2 3 4 5 6 7 8
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-2.0833 2.3204 1.8785 4.4311 0.0000 5.0406 5.0406 5.0406
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5.0406 5.0406 5.0406 5.0406 0.0000 5.6401 6.1171 5.6737
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by state number 1 5.0406
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by state number 2 5.0406
|
|
by state number 3 5.0406
|
|
by state number 4 5.0406
|
|
by state number 6 5.0406
|
|
by state number 7 5.0406
|
|
by state number 8 5.0406
|
|
|
|
CIS(D) excitation energy for state 6 = 5.6401 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.00 0.07 0.21 0.00 0.25 0.00 0.08 8.71
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-2.0835 2.3203 1.8778 4.4309 5.0405 0.0000 5.6401 5.6429
|
|
5.6401 5.6401 5.6406 5.6401 5.6401 0.0000 6.1168 5.6707
|
|
by state number 1 5.6401
|
|
by state number 2 5.6401
|
|
by state number 3 5.6406
|
|
by state number 4 5.6401
|
|
by state number 5 5.6401
|
|
by state number 7 5.6401
|
|
by state number 8 5.6429
|
|
|
|
CIS(D) excitation energy for state 7 = 6.1052 eV
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.02 0.04 0.01 0.03 0.22 0.09 0.00 0.34
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-2.0946 2.3147 1.8701 4.4207 5.0360 5.6398 0.0000 5.6656
|
|
6.1052 6.1052 6.1052 6.1052 6.1052 6.1052 0.0000 6.1052
|
|
by state number 1 6.1052
|
|
by state number 2 6.1052
|
|
by state number 3 6.1052
|
|
by state number 4 6.1052
|
|
by state number 5 6.1052
|
|
by state number 6 6.1052
|
|
by state number 8 6.1052
|
|
|
|
CIS(D) excitation energy for state 8 = 5.6487 eV
|
|
Imaginary Eigenvalue
|
|
SQRT of -3.427267074584961E-007 set to be zero
|
|
Imaginary Eigenvalue
|
|
SQRT of -3.427267074584961E-007 set to be zero
|
|
Mixing theta caused by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
0.01 0.17 0.02 0.00 1.25 NaN 0.16 0.00
|
|
Estimated CIS(D) corrected by each excited state
|
|
1 2 3 4 5 6 7 8
|
|
-2.1183 2.3027 1.8523 4.3988 5.0261 5.6440 5.6487 0.0000
|
|
5.6487 5.6488 5.6488 5.6487 5.6487 5.6440 6.0802 0.0000
|
|
by state number 1 5.6487
|
|
by state number 2 5.6488
|
|
by state number 3 5.6488
|
|
by state number 4 5.6487
|
|
by state number 5 5.6487
|
|
by state number 6 5.6440
|
|
by state number 7 5.6487
|
|
|
|
---------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
CIS(D) : Timing summary (seconds)
|
|
------------------------------------------------------------------------------
|
|
job step cpu (% of tot) sys (% of tot) wall (% of tot)
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
Grand Totals 0.1148E+02 0.1320E-03 0.1657E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.393
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
3.096 3.308 3.402
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.243205 0.550599
|
|
2 C -0.243205 0.550599
|
|
3 C -0.243205 0.550599
|
|
4 C -0.243205 0.550599
|
|
5 H 0.243205 -0.050599
|
|
6 H 0.243205 -0.050599
|
|
7 H 0.243205 -0.050599
|
|
8 H 0.243205 -0.050599
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = 0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
0.0000
|
|
Dipole Moment (Debye)
|
|
X 0.0000 Y 0.0000 Z 0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -20.8207 XY -0.0000 YY -22.8336
|
|
XZ -0.0000 YZ -0.0000 ZZ -28.2679
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX -0.0000 XXY 0.0000 XYY -0.0000
|
|
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
|
|
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
|
|
ZZZ 0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -134.3734 XXXY 0.0000 XXYY -32.7026
|
|
XYYY -0.0000 YYYY -117.5540 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9819
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\MP2\6-31+G*\44(3)\emonino\WedMar1010:55:142021WedMar1010:55:142021\0\\#,MP2,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\MP2=0\\@
|
|
|
|
Total job time: 22.17s(wall), 16.55s(cpu)
|
|
Wed Mar 10 10:55:14 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
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|