521 lines
24 KiB
Plaintext
521 lines
24 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp
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qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/
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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 Sat Jan 23 18:53:31 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21657//
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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-CIS
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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 = HF
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-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 -155.1272444610 2.75e-02
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2 -153.5858978634 1.86e-03
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3 -153.6286839832 4.87e-04
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4 -153.6322968723 1.29e-04
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5 -153.6324879949 4.28e-05
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6 -153.6325264889 1.94e-05
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7 -153.6325378066 6.36e-06
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8 -153.6325391740 1.13e-06
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9 -153.6325392124 2.55e-07
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10 -153.6325392141 6.10e-08
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11 -153.6325392203 1.46e-08
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12 -153.6325392165 2.66e-09
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13 -153.6325392186 5.60e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 5.56s wall 6.00s
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<S^2> = 2.017753802
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SCF energy in the final basis set = -153.6325392186
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Total energy in the final basis set = -153.6325392186
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Spin-flip UCIS 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 0.018273 0.002269
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2 0 20 0.011401 0.001675
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3 0 20 0.004792 0.001012
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4 0 20 0.002257 0.000537
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5 0 20 0.001794 0.000778
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6 5 15 0.001700 0.001090
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7 7 13 0.000734 0.000444
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8 10 10 0.000240 0.000140
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9 17 3 0.000078 0.000047
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10 17 3 0.000025 0.000013
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11 19 1 0.000010 0.000002
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12 20 0 0.000008 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) = -1.3031
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Total energy for state 1: -153.68042752 au
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<S**2> : 0.0829
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S( 1) --> V( 4) amplitude = -0.2069 alpha
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S( 1) --> V( 17) amplitude = -0.1854 alpha
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S( 2) --> V( 2) amplitude = 0.8823 alpha
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S( 2) --> V( 12) amplitude = 0.3157 alpha
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Excited state 2: excitation energy (eV) = 0.1842
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Total energy for state 2: -153.62577160 au
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<S**2> : 2.0497
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S( 1) --> V( 2) amplitude = 0.6433 alpha
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S( 1) --> V( 12) amplitude = 0.2514 alpha
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S( 2) --> V( 4) amplitude = -0.5744 alpha
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S( 2) --> V( 17) amplitude = -0.4124 alpha
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Excited state 3: excitation energy (eV) = 2.4177
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Total energy for state 3: -153.54369109 au
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<S**2> : 0.0549
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S( 1) --> V( 2) amplitude = 0.6695 alpha
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S( 1) --> V( 12) amplitude = 0.2194 alpha
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S( 2) --> V( 4) amplitude = 0.6261 alpha
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S( 2) --> V( 17) amplitude = 0.3128 alpha
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Excited state 4: excitation energy (eV) = 3.8600
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Total energy for state 4: -153.49068554 au
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<S**2> : 1.0225
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S( 2) --> S( 1) amplitude = 0.9323 alpha
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S( 2) --> V( 15) amplitude = 0.3327 alpha
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Excited state 5: excitation energy (eV) = 4.0452
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Total energy for state 5: -153.48388138 au
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<S**2> : 0.0946
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S( 1) --> V( 4) amplitude = -0.7718 alpha
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S( 1) --> V( 17) amplitude = -0.5041 alpha
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S( 2) --> V( 2) amplitude = -0.3356 alpha
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Excited state 6: excitation energy (eV) = 4.2438
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Total energy for state 6: -153.47658067 au
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<S**2> : 1.0252
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S( 2) --> S( 2) amplitude = 0.8414 alpha
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S( 2) --> V( 7) amplitude = -0.3823 alpha
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S( 2) --> V( 13) amplitude = 0.1986 alpha
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S( 2) --> V( 20) amplitude = 0.2327 alpha
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Excited state 7: excitation energy (eV) = 4.3408
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Total energy for state 7: -153.47301633 au
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<S**2> : 1.0242
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S( 2) --> V( 1) amplitude = 0.9056 alpha
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S( 2) --> V( 8) amplitude = -0.3366 alpha
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S( 2) --> V( 14) amplitude = 0.1929 alpha
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Excited state 8: excitation energy (eV) = 4.8231
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Total energy for state 8: -153.45529267 au
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<S**2> : 1.0250
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D( 11) --> V( 2) amplitude = 0.5754
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D( 11) --> V( 12) amplitude = 0.2367
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S( 2) --> V( 10) amplitude = 0.4255 alpha
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S( 2) --> V( 22) amplitude = -0.5856 alpha
|
||
|
|
S( 2) --> V( 37) amplitude = -0.1859 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 4.9648
|
||
|
|
Total energy for state 9: -153.45008800 au
|
||
|
|
<S**2> : 1.0215
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9800 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 5.0202
|
||
|
|
Total energy for state 10: -153.44805098 au
|
||
|
|
<S**2> : 1.0477
|
||
|
|
D( 13) --> V( 2) amplitude = 0.8411
|
||
|
|
D( 13) --> V( 12) amplitude = 0.2966
|
||
|
|
S( 2) --> S( 2) amplitude = -0.2804 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = 0.2179 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 5.1017
|
||
|
|
Total energy for state 11: -153.44505501 au
|
||
|
|
<S**2> : 1.0242
|
||
|
|
S( 2) --> V( 3) amplitude = 0.9072 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.3594 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.3000
|
||
|
|
Total energy for state 12: -153.43776800 au
|
||
|
|
<S**2> : 1.0234
|
||
|
|
S( 2) --> S( 1) amplitude = -0.1689 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.8948 alpha
|
||
|
|
S( 2) --> V( 15) amplitude = 0.2899 alpha
|
||
|
|
S( 2) --> V( 21) amplitude = -0.2006 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.7033
|
||
|
|
Total energy for state 13: -153.42294688 au
|
||
|
|
<S**2> : 1.0232
|
||
|
|
S( 2) --> V( 5) amplitude = 0.9813 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.7683
|
||
|
|
Total energy for state 14: -153.42055957 au
|
||
|
|
<S**2> : 1.0286
|
||
|
|
D( 13) --> V( 2) amplitude = 0.3331
|
||
|
|
S( 2) --> S( 2) amplitude = 0.3874 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.6627 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = -0.4852 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.3775
|
||
|
|
Total energy for state 15: -153.39816880 au
|
||
|
|
<S**2> : 1.0235
|
||
|
|
S( 2) --> V( 1) amplitude = 0.3598 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.8873 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = -0.1735 alpha
|
||
|
|
S( 2) --> V( 24) amplitude = -0.1868 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.4176
|
||
|
|
Total energy for state 16: -153.39669826 au
|
||
|
|
<S**2> : 0.9990
|
||
|
|
S( 1) --> V( 4) amplitude = 0.1657 alpha
|
||
|
|
S( 2) --> V( 2) amplitude = -0.3091 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = 0.9281 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.5491
|
||
|
|
Total energy for state 17: -153.39186473 au
|
||
|
|
<S**2> : 1.0336
|
||
|
|
D( 12) --> V( 2) amplitude = -0.1822
|
||
|
|
S( 1) --> S( 1) amplitude = 0.8409 alpha
|
||
|
|
S( 1) --> V( 15) amplitude = 0.3188 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.2460 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = -0.2109 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.5918
|
||
|
|
Total energy for state 18: -153.39029357 au
|
||
|
|
<S**2> : 1.0144
|
||
|
|
S( 2) --> V( 4) amplitude = 0.5206 alpha
|
||
|
|
S( 2) --> V( 17) amplitude = -0.8272 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.7253
|
||
|
|
Total energy for state 19: -153.38538733 au
|
||
|
|
<S**2> : 1.0711
|
||
|
|
D( 12) --> V( 2) amplitude = 0.8567
|
||
|
|
D( 12) --> V( 12) amplitude = 0.3248
|
||
|
|
D( 13) --> V( 22) amplitude = 0.1659
|
||
|
|
S( 1) --> S( 1) amplitude = 0.2467 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.8176
|
||
|
|
Total energy for state 20: -153.38199764 au
|
||
|
|
<S**2> : 1.0352
|
||
|
|
D( 10) --> V( 2) amplitude = -0.1607
|
||
|
|
D( 13) --> V( 4) amplitude = -0.2325
|
||
|
|
D( 13) --> V( 17) amplitude = -0.1563
|
||
|
|
S( 1) --> S( 2) amplitude = 0.7352 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.3988 alpha
|
||
|
|
S( 1) --> V( 13) amplitude = 0.1809 alpha
|
||
|
|
S( 1) --> V( 20) amplitude = 0.2131 alpha
|
||
|
|
S( 2) --> V( 14) amplitude = 0.2402 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 33.95s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 39.39s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.205349 0.579517
|
||
|
|
2 C 0.205349 0.579517
|
||
|
|
3 C 0.205349 0.579517
|
||
|
|
4 C 0.205349 0.579517
|
||
|
|
5 H -0.205349 -0.079517
|
||
|
|
6 H -0.205349 -0.079517
|
||
|
|
7 H -0.205349 -0.079517
|
||
|
|
8 H -0.205349 -0.079517
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.7234 XY 0.0000 YY -22.7866
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||
|
|
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 -134.1328 XXXY 0.0000 XXYY -32.2292
|
||
|
|
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,BasisUnspecified,\\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=-153.632539\\@
|
||
|
|
|
||
|
|
Total job time: 45.43s(wall), 39.64s(cpu)
|
||
|
|
Sat Jan 23 18:54:16 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|