604 lines
30 KiB
Plaintext
604 lines
30 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp
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qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/
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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 18:59:07 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem22095//
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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-pVTZ
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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-pVTZ
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There are 92 shells and 276 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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-06
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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 -155.1267750153 1.28e-02
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2 -153.6210268892 8.97e-04
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3 -153.6647929204 2.42e-04
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4 -153.6686566249 7.39e-05
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5 -153.6689149205 2.10e-05
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6 -153.6689564117 9.43e-06
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7 -153.6689683010 3.47e-06
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8 -153.6689701110 7.04e-07
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9 -153.6689701622 1.57e-07
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10 -153.6689702021 3.83e-08
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11 -153.6689702106 1.00e-08
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12 -153.6689702099 3.62e-09
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13 -153.6689701811 3.49e-09
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14 -153.6689702394 3.36e-09
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15 -153.6689701710 3.31e-09
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16 -153.6689701526 3.07e-09
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17 -153.6689701494 3.19e-09
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18 -153.6689701271 3.50e-09
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19 -153.6689701865 4.07e-09
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20 -153.6689702323 1.41e-09
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21 -153.6689702033 2.04e-09
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22 -153.6689702594 2.90e-09
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23 -153.6689702253 1.90e-09
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24 -153.6689701828 1.20e-09
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25 -153.6689702167 9.45e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 169.00s wall 170.00s
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<S^2> = 2.019209591
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SCF energy in the final basis set = -153.6689702167
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Total energy in the final basis set = -153.6689702167
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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 0.010529 0.001342
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2 0 20 0.006629 0.000889
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3 0 20 0.005850 0.001684
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4 0 20 0.002077 0.000379
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5 0 20 0.001882 0.000747
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6 3 17 0.000588 0.000228
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7 7 13 0.000493 0.000311
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8 14 6 0.000183 0.000126
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9 16 4 0.000054 0.000036
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10 18 2 0.000016 0.000008
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11 19 1 0.000009 0.000002
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12 20 0 0.000007 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) = -1.2700
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Total energy for state 1: -153.71564099 au
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<S**2> : 0.0852
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S( 1) --> V( 4) amplitude = -0.1776 alpha
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S( 1) --> V( 16) amplitude = -0.2031 alpha
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S( 2) --> V( 2) amplitude = 0.8670 alpha
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S( 2) --> V( 11) amplitude = -0.3403 alpha
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Excited state 2: excitation energy (eV) = 0.2021
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Total energy for state 2: -153.66154366 au
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<S**2> : 2.0537
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S( 1) --> V( 2) amplitude = -0.6307 alpha
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S( 1) --> V( 11) amplitude = 0.2655 alpha
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S( 2) --> V( 4) amplitude = 0.5021 alpha
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S( 2) --> V( 16) amplitude = 0.4838 alpha
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Excited state 3: excitation energy (eV) = 2.4312
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Total energy for state 3: -153.57962704 au
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<S**2> : 0.0575
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S( 1) --> V( 2) amplitude = -0.6588 alpha
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S( 1) --> V( 11) amplitude = 0.2430 alpha
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S( 2) --> V( 4) amplitude = -0.5624 alpha
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S( 2) --> V( 16) amplitude = -0.4104 alpha
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Excited state 4: excitation energy (eV) = 3.8454
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Total energy for state 4: -153.52765522 au
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<S**2> : 1.0238
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S( 2) --> S( 1) amplitude = 0.9028 alpha
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S( 2) --> V( 15) amplitude = -0.3938 alpha
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Excited state 5: excitation energy (eV) = 4.0721
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Total energy for state 5: -153.51932295 au
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<S**2> : 0.0985
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S( 1) --> V( 4) amplitude = -0.6793 alpha
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S( 1) --> V( 16) amplitude = -0.6058 alpha
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S( 2) --> V( 2) amplitude = -0.3386 alpha
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Excited state 6: excitation energy (eV) = 4.2411
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Total energy for state 6: -153.51311145 au
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<S**2> : 1.0264
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S( 2) --> S( 2) amplitude = 0.8138 alpha
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S( 2) --> V( 7) amplitude = -0.4219 alpha
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S( 2) --> V( 13) amplitude = -0.1751 alpha
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S( 2) --> V( 20) amplitude = 0.2460 alpha
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Excited state 7: excitation energy (eV) = 4.3270
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|
|
Total energy for state 7: -153.50995753 au
|
||
|
|
<S**2> : 1.0254
|
||
|
|
S( 2) --> V( 1) amplitude = 0.8753 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.4011 alpha
|
||
|
|
S( 2) --> V( 14) amplitude = -0.1738 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 4.7557
|
||
|
|
Total energy for state 8: -153.49420091 au
|
||
|
|
<S**2> : 1.0224
|
||
|
|
S( 2) --> V( 5) amplitude = 0.9783 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 4.8285
|
||
|
|
Total energy for state 9: -153.49152687 au
|
||
|
|
<S**2> : 1.0265
|
||
|
|
D( 11) --> V( 2) amplitude = 0.5633
|
||
|
|
D( 11) --> V( 11) amplitude = -0.2455
|
||
|
|
S( 2) --> V( 12) amplitude = 0.3465 alpha
|
||
|
|
S( 2) --> V( 25) amplitude = -0.5839 alpha
|
||
|
|
S( 2) --> V( 40) amplitude = -0.2440 alpha
|
||
|
|
S( 2) --> V( 48) amplitude = 0.1974 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 5.0028
|
||
|
|
Total energy for state 10: -153.48511996 au
|
||
|
|
<S**2> : 1.0496
|
||
|
|
D( 13) --> V( 2) amplitude = 0.8201
|
||
|
|
D( 13) --> V( 11) amplitude = -0.3181
|
||
|
|
S( 2) --> S( 2) amplitude = -0.2906 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = 0.2205 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 5.0707
|
||
|
|
Total energy for state 11: -153.48262504 au
|
||
|
|
<S**2> : 1.0250
|
||
|
|
S( 2) --> V( 3) amplitude = 0.8838 alpha
|
||
|
|
S( 2) --> V( 10) amplitude = -0.4070 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.1407
|
||
|
|
Total energy for state 12: -153.48005187 au
|
||
|
|
<S**2> : 1.0242
|
||
|
|
S( 2) --> S( 1) amplitude = 0.2088 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.8808 alpha
|
||
|
|
S( 2) --> V( 15) amplitude = 0.2252 alpha
|
||
|
|
S( 2) --> V( 21) amplitude = 0.2564 alpha
|
||
|
|
S( 2) --> V( 32) amplitude = 0.2069 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.4941
|
||
|
|
Total energy for state 13: -153.46706517 au
|
||
|
|
<S**2> : 1.0237
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9754 alpha
|
||
|
|
S( 2) --> V( 26) amplitude = -0.1833 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.7016
|
||
|
|
Total energy for state 14: -153.45943925 au
|
||
|
|
<S**2> : 1.0295
|
||
|
|
D( 13) --> V( 2) amplitude = 0.3377
|
||
|
|
S( 2) --> S( 2) amplitude = 0.4283 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.6021 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = -0.4913 alpha
|
||
|
|
S( 2) --> V( 36) amplitude = -0.1711 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.0597
|
||
|
|
Total energy for state 15: -153.44628188 au
|
||
|
|
<S**2> : 0.9991
|
||
|
|
S( 2) --> V( 2) amplitude = 0.3440 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.9116 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.1465
|
||
|
|
Total energy for state 16: -153.44309078 au
|
||
|
|
<S**2> : 1.0245
|
||
|
|
S( 2) --> V( 1) amplitude = 0.4408 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.8371 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = 0.1727 alpha
|
||
|
|
S( 2) --> V( 23) amplitude = -0.2413 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.1593
|
||
|
|
Total energy for state 17: -153.44262037 au
|
||
|
|
<S**2> : 1.0139
|
||
|
|
S( 2) --> V( 4) amplitude = -0.6520 alpha
|
||
|
|
S( 2) --> V( 16) amplitude = 0.7224 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.4777
|
||
|
|
Total energy for state 18: -153.43091924 au
|
||
|
|
<S**2> : 1.0382
|
||
|
|
D( 12) --> V( 2) amplitude = -0.2161
|
||
|
|
S( 1) --> S( 1) amplitude = 0.6958 alpha
|
||
|
|
S( 1) --> V( 15) amplitude = -0.3346 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.3408 alpha
|
||
|
|
S( 2) --> V( 10) amplitude = 0.3805 alpha
|
||
|
|
S( 2) --> V( 22) amplitude = -0.1768 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.5512
|
||
|
|
Total energy for state 19: -153.42821838 au
|
||
|
|
<S**2> : 1.0257
|
||
|
|
S( 2) --> S( 1) amplitude = 0.3706 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = -0.2737 alpha
|
||
|
|
S( 2) --> V( 15) amplitude = 0.8462 alpha
|
||
|
|
S( 2) --> V( 35) amplitude = 0.1765 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.6843
|
||
|
|
Total energy for state 20: -153.42332513 au
|
||
|
|
<S**2> : 1.0685
|
||
|
|
D( 12) --> V( 2) amplitude = 0.7950
|
||
|
|
D( 12) --> V( 11) amplitude = -0.3279
|
||
|
|
S( 1) --> S( 1) amplitude = 0.3596 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 721.75s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 732.80s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
||
|
|
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
||
|
|
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
||
|
|
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
||
|
|
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
||
|
|
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
||
|
|
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
||
|
|
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
||
|
|
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
||
|
|
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
||
|
|
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
||
|
|
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
||
|
|
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
||
|
|
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
||
|
|
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||
|
|
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
||
|
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
||
|
|
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
||
|
|
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
||
|
|
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
||
|
|
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
||
|
|
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
||
|
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
||
|
|
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
||
|
|
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||
|
|
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
||
|
|
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
||
|
|
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
||
|
|
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
||
|
|
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
||
|
|
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
||
|
|
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
||
|
|
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
||
|
|
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
||
|
|
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
||
|
|
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
||
|
|
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
||
|
|
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
||
|
|
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||
|
|
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
||
|
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||
|
|
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
||
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||
|
|
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
||
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
||
|
|
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
||
|
|
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
||
|
|
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
||
|
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
||
|
|
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
||
|
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
||
|
|
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
||
|
|
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
||
|
|
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
||
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||
|
|
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
||
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
||
|
|
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
||
|
|
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||
|
|
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
||
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||
|
|
7.705 14.797 17.069 17.531 17.566
|
||
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
||
|
|
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
||
|
|
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
||
|
|
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
||
|
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
||
|
|
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
||
|
|
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
||
|
|
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
||
|
|
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
||
|
|
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
||
|
|
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
||
|
|
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
||
|
|
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
||
|
|
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
||
|
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
||
|
|
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
||
|
|
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||
|
|
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
||
|
|
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
||
|
|
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
||
|
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
||
|
|
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
||
|
|
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
||
|
|
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
||
|
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
||
|
|
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
||
|
|
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
||
|
|
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
||
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
||
|
|
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
||
|
|
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||
|
|
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
||
|
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
||
|
|
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
||
|
|
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
||
|
|
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
||
|
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
||
|
|
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
||
|
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
||
|
|
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
||
|
|
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
||
|
|
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
||
|
|
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
||
|
|
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
||
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||
|
|
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
||
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||
|
|
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
||
|
|
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
||
|
|
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
||
|
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
||
|
|
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
||
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||
|
|
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
||
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
||
|
|
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
||
|
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
||
|
|
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
||
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||
|
|
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
||
|
|
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||
|
|
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
||
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||
|
|
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
||
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.560243 0.559627
|
||
|
|
2 C -0.560243 0.559627
|
||
|
|
3 C -0.560243 0.559627
|
||
|
|
4 C -0.560243 0.559627
|
||
|
|
5 H 0.560243 -0.059627
|
||
|
|
6 H 0.560243 -0.059627
|
||
|
|
7 H 0.560243 -0.059627
|
||
|
|
8 H 0.560243 -0.059627
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.6961 XY -0.0000 YY -22.7421
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.9466
|
||
|
|
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 -133.4626 XXXY -0.0000 XXYY -32.2192
|
||
|
|
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\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=-153.66897\\@
|
||
|
|
|
||
|
|
Total job time: 902.76s(wall), 891.26s(cpu)
|
||
|
|
Sat Jan 23 19:14:10 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
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