531 lines
27 KiB
Plaintext
531 lines
27 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_blyp_avtz.inp
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qchem AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/
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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 Sun Jan 24 15:51:50 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem29651//
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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-BLYP
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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 = BLYP
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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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Exchange: B88 Correlation: LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.2694751771 1.18e-02
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2 -154.4884294461 1.79e-03
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3 -154.2959518501 2.77e-03
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4 -154.6237101011 1.74e-04
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5 -154.6248449106 3.99e-05
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6 -154.6249023355 6.53e-06
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7 -154.6249043394 1.20e-06
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8 -154.6249043980 4.08e-07
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9 -154.6249044489 7.58e-08
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10 -154.6249044202 1.46e-08
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11 -154.6249044335 1.19e-09
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12 -154.6249044334 4.61e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 44.01s wall 44.00s
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<S^2> = 2.003914411
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SCF energy in the final basis set = -154.6249044334
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Total energy in the final basis set = -154.6249044334
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 20 0 0.000000 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.5673
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Total energy for state 1: -154.64575345 au
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<S**2> : 0.0070
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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Excited state 2: excitation energy (eV) = 1.2573
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Total energy for state 2: -154.57870059 au
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<S**2> : 1.0039
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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Excited state 3: excitation energy (eV) = 1.3593
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Total energy for state 3: -154.57495075 au
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<S**2> : 1.0039
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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Excited state 4: excitation energy (eV) = 2.9783
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Total energy for state 4: -154.51545423 au
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<S**2> : 1.0039
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 3.1839
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Total energy for state 5: -154.50789789 au
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<S**2> : 0.0112
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S( 1) --> S( 2) amplitude = 1.0000 alpha
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Excited state 6: excitation energy (eV) = 3.2472
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Total energy for state 6: -154.50557124 au
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<S**2> : 1.0039
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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Excited state 7: excitation energy (eV) = 3.3454
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Total energy for state 7: -154.50196465 au
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<S**2> : 1.0039
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 8: excitation energy (eV) = 3.8269
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Total energy for state 8: -154.48426706 au
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<S**2> : 1.0038
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S( 2) --> V( 4) amplitude = 1.0000 alpha
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Excited state 9: excitation energy (eV) = 3.8462
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Total energy for state 9: -154.48355947 au
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<S**2> : 1.0069
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D( 13) --> S( 1) amplitude = 1.0000
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Excited state 10: excitation energy (eV) = 4.3154
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Total energy for state 10: -154.46631499 au
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<S**2> : 1.0034
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S( 2) --> V( 5) amplitude = 1.0000 alpha
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Excited state 11: excitation energy (eV) = 4.6175
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Total energy for state 11: -154.45521548 au
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<S**2> : 1.0038
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S( 2) --> V( 6) amplitude = 1.0000 alpha
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Excited state 12: excitation energy (eV) = 4.7084
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Total energy for state 12: -154.45187329 au
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<S**2> : 1.0039
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S( 2) --> V( 7) amplitude = 1.0000 alpha
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Excited state 13: excitation energy (eV) = 4.7265
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Total energy for state 13: -154.45121046 au
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<S**2> : 1.0038
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S( 2) --> V( 8) amplitude = 1.0000 alpha
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Excited state 14: excitation energy (eV) = 4.7625
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Total energy for state 14: -154.44988655 au
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<S**2> : 1.0039
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S( 2) --> V( 9) amplitude = 1.0000 alpha
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Excited state 15: excitation energy (eV) = 4.9049
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Total energy for state 15: -154.44465153 au
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<S**2> : 1.0039
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S( 1) --> V( 1) amplitude = 1.0000 alpha
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Excited state 16: excitation energy (eV) = 5.0749
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Total energy for state 16: -154.43840601 au
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<S**2> : 1.0039
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S( 2) --> V( 10) amplitude = 1.0000 alpha
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Excited state 17: excitation energy (eV) = 5.1739
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Total energy for state 17: -154.43476853 au
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<S**2> : 1.0039
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S( 1) --> V( 2) amplitude = 1.0000 alpha
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Excited state 18: excitation energy (eV) = 5.1816
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Total energy for state 18: -154.43448491 au
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<S**2> : 1.0020
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S( 2) --> V( 11) amplitude = 1.0000 alpha
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Excited state 19: excitation energy (eV) = 5.2720
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Total energy for state 19: -154.43116195 au
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<S**2> : 1.0039
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S( 1) --> V( 3) amplitude = 1.0000 alpha
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Excited state 20: excitation energy (eV) = 5.3505
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Total energy for state 20: -154.42827676 au
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<S**2> : 1.0039
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S( 2) --> V( 12) amplitude = 1.0000 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 0.53s
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System time 0.00s
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Wall time 0.72s
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|
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-9.931 -9.931 -9.930 -9.930 -0.800 -0.617 -0.551 -0.470
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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-0.012 -0.003 0.001 0.014 0.019 0.033 0.047 0.048
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5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
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0.052 0.064 0.065 0.068 0.074 0.080 0.085 0.090
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7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
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0.105 0.112 0.132 0.148 0.154 0.158 0.179 0.180
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2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 6 B1g 8 B2u
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0.190 0.208 0.217 0.227 0.232 0.235 0.238 0.240
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3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 8 B1g 3 B2g
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0.243 0.247 0.270 0.289 0.292 0.296 0.300 0.331
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11 Ag 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
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0.339 0.347 0.356 0.361 0.364 0.365 0.388 0.388
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10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 10 B1g 12 B2u
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0.398 0.407 0.411 0.412 0.423 0.454 0.460 0.464
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14 Ag 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
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0.470 0.502 0.513 0.545 0.549 0.564 0.602 0.604
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5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
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0.607 0.609 0.610 0.616 0.638 0.676 0.684 0.701
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15 B3u 15 B2u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
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0.706 0.721 0.723 0.772 0.775 0.776 0.777 0.781
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15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
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0.793 0.796 0.833 0.845 0.845 0.862 0.880 0.887
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17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
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0.900 0.928 0.929 0.930 0.944 0.954 0.981 0.995
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17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
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1.001 1.016 1.020 1.021 1.029 1.046 1.066 1.071
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20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
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1.097 1.118 1.143 1.157 1.167 1.197 1.216 1.222
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21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
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1.226 1.248 1.272 1.318 1.330 1.333 1.337 1.345
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9 Au 22 B2u 23 B2u 25 Ag 12 B1u 23 B3u 10 Au 11 B3g
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|
1.358 1.444 1.464 1.469 1.493 1.497 1.549 1.556
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.566 1.577 1.600 1.622 1.633 1.637 1.675 1.688
|
|
25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 24 B1g 26 B3u
|
|
1.701 1.717 1.731 1.746 1.758 1.810 1.830 1.831
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 26 B1g 27 B2u
|
|
1.854 1.879 1.903 1.963 1.979 1.990 2.058 2.079
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.083 2.126 2.151 2.154 2.289 2.366 2.414 2.551
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.602 2.638 2.666 2.679 2.738 2.762 2.774 2.808
|
|
31 Ag 30 B3u 15 B2g 30 B1g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
2.813 2.830 2.844 2.920 2.926 2.935 2.952 3.047
|
|
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.059 3.103 3.117 3.120 3.136 3.152 3.177 3.179
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.204 3.213 3.255 3.305 3.345 3.352 3.381 3.391
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
|
|
3.395 3.454 3.455 3.476 3.492 3.540 3.570 3.577
|
|
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 35 B2u 17 Au
|
|
3.610 3.643 3.649 3.651 3.680 3.688 3.750 3.753
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.770 3.802 3.822 3.853 3.904 3.924 3.945 3.964
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.047 4.083 4.156 4.163 4.194 4.197 4.219 4.220
|
|
36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.254 4.373 4.444 4.467 4.512 4.623 4.638 4.647
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.651 4.660 4.736 4.754 4.765 4.827 4.932 5.025
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.061 5.113 5.224 5.244 5.273 5.290 5.372 5.566
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.624 5.636 5.739 5.922 5.956 6.268 6.472 6.487
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.161 13.873 16.037 16.439 16.473
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-9.924 -9.924 -9.924 -9.924 -0.782 -0.597 -0.534 -0.463
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.453 -0.349 -0.342 -0.298 -0.276
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.142 -0.075 -0.012 -0.002 0.002 0.020 0.038 0.049
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.052 0.053 0.054 0.066 0.069 0.076 0.076 0.082
|
|
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag
|
|
0.085 0.090 0.117 0.119 0.131 0.151 0.156 0.163
|
|
6 B3u 6 B2u 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u
|
|
0.184 0.186 0.192 0.208 0.219 0.231 0.233 0.242
|
|
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 8 B1g
|
|
0.245 0.245 0.246 0.253 0.274 0.299 0.299 0.304
|
|
3 B2g 4 B1u 11 Ag 3 B3g 10 B3u 4 B3g 12 Ag 3 Au
|
|
0.306 0.331 0.342 0.353 0.355 0.370 0.371 0.373
|
|
4 B2g 13 Ag 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u
|
|
0.393 0.395 0.398 0.413 0.415 0.416 0.433 0.463
|
|
12 B2u 10 B1g 14 Ag 4 Au 13 B3u 13 B2u 6 B1u 5 Au
|
|
0.465 0.474 0.480 0.502 0.514 0.548 0.551 0.566
|
|
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.604 0.609 0.612 0.615 0.623 0.627 0.645 0.678
|
|
16 Ag 15 B3u 15 B2u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
|
|
0.698 0.713 0.717 0.727 0.734 0.778 0.780 0.781
|
|
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
|
0.781 0.787 0.797 0.803 0.841 0.853 0.857 0.872
|
|
18 Ag 16 B1g 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
|
|
0.893 0.899 0.909 0.930 0.937 0.939 0.948 0.969
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
|
0.983 0.995 1.004 1.023 1.024 1.036 1.044 1.056
|
|
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
|
|
1.077 1.081 1.099 1.121 1.159 1.162 1.171 1.206
|
|
10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u
|
|
1.222 1.229 1.239 1.255 1.278 1.324 1.339 1.341
|
|
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u
|
|
1.350 1.373 1.383 1.450 1.473 1.485 1.505 1.510
|
|
10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.569 1.573 1.583 1.595 1.604 1.645 1.648 1.655
|
|
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g
|
|
1.688 1.691 1.721 1.737 1.737 1.762 1.766 1.824
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.844 1.845 1.869 1.886 1.923 1.970 1.996 1.997
|
|
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.079 2.088 2.115 2.128 2.162 2.163 2.315 2.398
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.428 2.559 2.609 2.656 2.691 2.705 2.753 2.788
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.815 2.822 2.832 2.848 2.885 2.934 2.942 2.955
|
|
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
|
|
2.970 3.073 3.075 3.120 3.135 3.143 3.145 3.180
|
|
34 Ag 32 B2u 16 B2g 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.187 3.201 3.234 3.238 3.280 3.328 3.360 3.363
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.399 3.403 3.421 3.476 3.483 3.502 3.523 3.555
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.582 3.590 3.624 3.658 3.671 3.672 3.702 3.725
|
|
35 B2u 17 Au 36 B3u 39 Ag 36 B2u 19 B3g 34 B1g 20 B2g
|
|
3.755 3.759 3.799 3.823 3.825 3.859 3.937 3.940
|
|
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
|
3.972 3.977 4.065 4.090 4.167 4.179 4.203 4.223
|
|
19 Au 38 B2u 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 40 B2u
|
|
4.232 4.237 4.262 4.380 4.450 4.490 4.519 4.627
|
|
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.646 4.654 4.661 4.676 4.737 4.755 4.791 4.833
|
|
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
4.937 5.030 5.079 5.130 5.236 5.249 5.275 5.294
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.377 5.569 5.632 5.638 5.761 5.927 5.958 6.272
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.475 6.493 7.166 13.885 16.048 16.451 16.485
|
|
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 -0.445173 0.524279
|
|
2 C -0.445173 0.524279
|
|
3 C -0.445173 0.524279
|
|
4 C -0.445173 0.524279
|
|
5 H 0.445173 -0.024279
|
|
6 H 0.445173 -0.024279
|
|
7 H 0.445173 -0.024279
|
|
8 H 0.445173 -0.024279
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = -0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
-0.0000
|
|
Dipole Moment (Debye)
|
|
X -0.0000 Y 0.0000 Z 0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -21.5287 XY -0.0000 YY -23.2895
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.3509
|
|
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 -140.1406 XXXY -0.0000 XXYY -35.9266
|
|
XYYY -0.0000 YYYY -121.9253 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -33.6727 XYZZ -0.0000 YYZZ -31.0397
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.3067
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:52:352021SunJan2415:52:352021\0\\#,ProcedureUnspecified,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\\\@
|
|
|
|
Total job time: 45.61s(wall), 45.06s(cpu)
|
|
Sun Jan 24 15:52:35 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|