575 lines
29 KiB
Plaintext
575 lines
29 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_bhhlyp_avtz.inp
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qchem AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/
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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 Mon Jan 25 11:41:49 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem40806//
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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-BHHLYP
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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 = BHHLYP
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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: 0.5000 Hartree-Fock + 0.5000 B88
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Correlation: 1.0000 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 -155.6487413364 1.23e-02
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2 -154.5475667217 9.91e-04
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3 -154.5663864362 7.61e-04
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4 -154.5892396056 8.79e-05
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5 -154.5895907495 1.17e-05
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6 -154.5895994422 4.07e-06
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7 -154.5896012313 1.04e-06
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8 -154.5896013325 2.06e-07
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9 -154.5896013652 3.78e-08
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10 -154.5896013569 6.22e-09
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11 -154.5896013582 1.74e-09
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12 -154.5896013904 2.58e-09
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13 -154.5896013595 1.35e-09
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14 -154.5896013964 1.93e-09
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15 -154.5896013579 2.40e-09
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16 -154.5896013222 6.06e-09
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17 -154.5896013781 8.54e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 131.57s wall 132.00s
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<S^2> = 2.008683796
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SCF energy in the final basis set = -154.5896013781
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Total energy in the final basis set = -154.5896013781
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.007466 0.000725
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2 0 20 0.001862 0.000439
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3 0 20 0.000655 0.000241
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4 4 16 0.000972 0.000620
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5 9 11 0.000228 0.000116
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6 12 8 0.000250 0.000152
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7 15 5 0.000094 0.000044
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8 18 2 0.000026 0.000013
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9 18 2 0.000009 0.000002
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10 20 0 0.000006 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -1.0049
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Total energy for state 1: -154.62653050 au
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<S**2> : 0.0285
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S( 2) --> S( 1) amplitude = 0.9751 alpha
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Excited state 2: excitation energy (eV) = 0.5353
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Total energy for state 2: -154.56992978 au
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<S**2> : 2.0172
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S( 1) --> S( 1) amplitude = -0.6738 alpha
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S( 2) --> S( 2) amplitude = 0.7060 alpha
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S( 2) --> V( 13) amplitude = -0.1747 alpha
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Excited state 3: excitation energy (eV) = 1.7268
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Total energy for state 3: -154.52614082 au
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<S**2> : 0.0256
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S( 1) --> S( 1) amplitude = 0.7248 alpha
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S( 2) --> S( 2) amplitude = 0.6724 alpha
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Excited state 4: excitation energy (eV) = 3.4097
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Total energy for state 4: -154.46429559 au
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<S**2> : 0.0410
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S( 1) --> S( 2) amplitude = 0.9509 alpha
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S( 1) --> V( 13) amplitude = -0.2135 alpha
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S( 2) --> S( 1) amplitude = 0.1739 alpha
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Excited state 5: excitation energy (eV) = 3.5908
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Total energy for state 5: -154.45764082 au
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<S**2> : 1.0102
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S( 2) --> V( 1) amplitude = 0.9709 alpha
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S( 2) --> V( 14) amplitude = 0.2230 alpha
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Excited state 6: excitation energy (eV) = 3.8986
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Total energy for state 6: -154.44633207 au
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<S**2> : 1.0107
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S( 2) --> V( 2) amplitude = 0.9143 alpha
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S( 2) --> V( 7) amplitude = 0.3359 alpha
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Excited state 7: excitation energy (eV) = 4.0192
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Total energy for state 7: -154.44189907 au
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<S**2> : 1.0108
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S( 2) --> V( 3) amplitude = 0.9535 alpha
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S( 2) --> V( 9) amplitude = 0.2691 alpha
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Excited state 8: excitation energy (eV) = 4.3732
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Total energy for state 8: -154.42888836 au
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<S**2> : 1.0203
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D( 13) --> S( 1) amplitude = 0.9719
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Excited state 9: excitation energy (eV) = 4.6574
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Total energy for state 9: -154.41844527 au
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<S**2> : 1.0091
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S( 2) --> V( 5) amplitude = 0.9942 alpha
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Excited state 10: excitation energy (eV) = 4.6685
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Total energy for state 10: -154.41803597 au
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<S**2> : 1.0106
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S( 2) --> V( 4) amplitude = 0.9455 alpha
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S( 2) --> V( 11) amplitude = -0.2956 alpha
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Excited state 11: excitation energy (eV) = 4.7988
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Total energy for state 11: -154.41324803 au
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<S**2> : 1.0098
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D( 12) --> S( 1) amplitude = -0.5529
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S( 2) --> V( 12) amplitude = 0.5793 alpha
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S( 2) --> V( 20) amplitude = 0.5656 alpha
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Excited state 12: excitation energy (eV) = 4.9708
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Total energy for state 12: -154.40692755 au
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<S**2> : 1.0102
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S( 2) --> V( 6) amplitude = 0.2265 alpha
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S( 2) --> V( 8) amplitude = 0.9378 alpha
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S( 2) --> V( 22) amplitude = 0.1761 alpha
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Excited state 13: excitation energy (eV) = 5.2352
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Total energy for state 13: -154.39721213 au
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<S**2> : 1.0103
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S( 2) --> V( 6) amplitude = 0.9648 alpha
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S( 2) --> V( 8) amplitude = -0.2298 alpha
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Excited state 14: excitation energy (eV) = 5.2770
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Total energy for state 14: -154.39567669 au
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<S**2> : 1.0115
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S( 2) --> V( 2) amplitude = -0.3471 alpha
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S( 2) --> V( 7) amplitude = 0.7897 alpha
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S( 2) --> V( 15) amplitude = 0.1629 alpha
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S( 2) --> V( 18) amplitude = 0.1512 alpha
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S( 2) --> V( 19) amplitude = 0.4192 alpha
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Excited state 15: excitation energy (eV) = 5.7699
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Total energy for state 15: -154.37756038 au
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<S**2> : 1.0046
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S( 2) --> V( 10) amplitude = 0.9870 alpha
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Excited state 16: excitation energy (eV) = 5.8076
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Total energy for state 16: -154.37617485 au
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<S**2> : 1.0106
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S( 2) --> V( 3) amplitude = -0.2785 alpha
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S( 2) --> V( 9) amplitude = 0.9381 alpha
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S( 2) --> V( 23) amplitude = -0.1593 alpha
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Excited state 17: excitation energy (eV) = 5.9046
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Total energy for state 17: -154.37261062 au
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<S**2> : 1.0061
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S( 2) --> S( 2) amplitude = 0.2135 alpha
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S( 2) --> V( 13) amplitude = 0.9681 alpha
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Excited state 18: excitation energy (eV) = 5.9148
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Total energy for state 18: -154.37223716 au
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<S**2> : 1.0133
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S( 1) --> V( 1) amplitude = 0.9281 alpha
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S( 1) --> V( 14) amplitude = 0.2248 alpha
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S( 2) --> V( 4) amplitude = 0.1566 alpha
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S( 2) --> V( 11) amplitude = 0.2131 alpha
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Excited state 19: excitation energy (eV) = 6.1485
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Total energy for state 19: -154.36364706 au
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<S**2> : 1.0295
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D( 11) --> S( 1) amplitude = 0.9524
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S( 2) --> V( 11) amplitude = -0.1811 alpha
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Excited state 20: excitation energy (eV) = 6.1761
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Total energy for state 20: -154.36263554 au
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<S**2> : 1.0152
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D( 10) --> S( 1) amplitude = 0.1896
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D( 13) --> S( 2) amplitude = -0.3685
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S( 1) --> V( 2) amplitude = 0.7982 alpha
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S( 1) --> V( 7) amplitude = 0.3286 alpha
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S( 2) --> V( 16) amplitude = 0.1817 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 575.43s
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System time 0.00s
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Wall time 583.28s
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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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-10.608 -10.608 -10.607 -10.607 -1.007 -0.796 -0.715 -0.605
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
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3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.010 0.019 0.020 0.036 0.062 0.069 0.075 0.081
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
|
|
0.083 0.086 0.089 0.092 0.101 0.106 0.112 0.114
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
|
|
0.132 0.149 0.169 0.176 0.187 0.201 0.224 0.225
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
|
|
0.229 0.246 0.264 0.268 0.279 0.281 0.284 0.284
|
|
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 4 B1u 11 Ag
|
|
0.287 0.300 0.326 0.334 0.338 0.342 0.343 0.378
|
|
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
|
|
0.382 0.391 0.408 0.410 0.423 0.427 0.436 0.439
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
|
|
0.444 0.457 0.457 0.458 0.480 0.500 0.509 0.514
|
|
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
|
|
0.525 0.542 0.575 0.589 0.614 0.644 0.653 0.662
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
|
0.669 0.669 0.670 0.682 0.711 0.745 0.760 0.784
|
|
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.801 0.806 0.812 0.842 0.847 0.848 0.849 0.861
|
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
|
0.875 0.879 0.918 0.924 0.928 0.938 0.957 0.961
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
0.970 1.008 1.009 1.011 1.015 1.034 1.052 1.076
|
|
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
|
|
1.076 1.094 1.094 1.111 1.119 1.150 1.150 1.152
|
|
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
|
|
1.167 1.187 1.232 1.236 1.278 1.289 1.293 1.310
|
|
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
|
|
1.321 1.344 1.369 1.415 1.421 1.430 1.438 1.469
|
|
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
|
1.476 1.549 1.570 1.572 1.599 1.608 1.656 1.671
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.673 1.683 1.711 1.729 1.744 1.752 1.785 1.806
|
|
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
|
1.821 1.834 1.850 1.855 1.896 1.921 1.946 1.952
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
1.953 2.017 2.024 2.091 2.092 2.122 2.185 2.210
|
|
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.220 2.243 2.268 2.290 2.445 2.545 2.564 2.672
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.779 2.788 2.825 2.858 2.915 2.939 2.966 2.985
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
3.003 3.005 3.036 3.095 3.111 3.114 3.137 3.226
|
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.252 3.291 3.298 3.314 3.325 3.328 3.360 3.361
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.392 3.406 3.437 3.484 3.527 3.548 3.571 3.576
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
|
|
3.578 3.636 3.655 3.665 3.687 3.716 3.746 3.766
|
|
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.813 3.836 3.847 3.848 3.870 3.887 3.952 3.953
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.968 3.987 3.998 4.056 4.103 4.105 4.143 4.151
|
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
|
|
4.239 4.278 4.348 4.372 4.372 4.400 4.406 4.414
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.452 4.575 4.630 4.670 4.698 4.809 4.820 4.836
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.848 4.854 4.922 4.936 4.964 5.030 5.146 5.244
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.259 5.308 5.445 5.460 5.492 5.508 5.589 5.791
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.849 5.859 5.950 6.144 6.163 6.502 6.699 6.718
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.419 14.320 16.538 16.969 17.004
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.600 -10.600 -10.599 -10.599 -0.978 -0.761 -0.686 -0.594
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.588 -0.467 -0.454 -0.378 -0.359
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.062 0.002 0.009 0.019 0.020 0.036 0.063 0.073
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.082 0.082 0.086 0.094 0.102 0.103 0.103 0.106
|
|
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
|
|
0.111 0.114 0.147 0.175 0.178 0.184 0.187 0.203
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
0.227 0.230 0.230 0.245 0.264 0.270 0.282 0.284
|
|
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
|
0.285 0.291 0.291 0.301 0.333 0.339 0.343 0.347
|
|
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.362 0.378 0.381 0.389 0.414 0.418 0.431 0.435
|
|
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
|
|
0.436 0.443 0.447 0.459 0.460 0.462 0.490 0.498
|
|
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
|
|
0.518 0.518 0.532 0.543 0.575 0.588 0.613 0.645
|
|
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.653 0.663 0.671 0.672 0.677 0.697 0.716 0.746
|
|
16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.775 0.799 0.811 0.816 0.820 0.845 0.848 0.850
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
|
0.852 0.862 0.883 0.883 0.922 0.934 0.939 0.945
|
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
|
|
0.965 0.967 0.974 1.010 1.014 1.017 1.018 1.042
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
|
|
1.054 1.076 1.077 1.097 1.097 1.127 1.134 1.156
|
|
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
|
|
1.157 1.158 1.167 1.187 1.233 1.246 1.280 1.290
|
|
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
|
1.296 1.315 1.331 1.350 1.372 1.419 1.427 1.434
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
|
1.447 1.493 1.497 1.551 1.575 1.583 1.606 1.616
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.671 1.677 1.682 1.693 1.713 1.735 1.754 1.770
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.792 1.808 1.837 1.847 1.854 1.863 1.902 1.929
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.955 1.959 1.960 2.029 2.030 2.094 2.101 2.126
|
|
27 B2u 12 Au 26 B1g 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.199 2.215 2.243 2.243 2.273 2.296 2.464 2.570
|
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.574 2.675 2.783 2.799 2.831 2.888 2.925 2.956
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.996 3.005 3.011 3.014 3.065 3.112 3.115 3.128
|
|
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.148 3.246 3.261 3.300 3.313 3.329 3.331 3.346
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
|
|
3.365 3.375 3.412 3.424 3.453 3.498 3.536 3.555
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.582 3.585 3.592 3.650 3.673 3.681 3.707 3.725
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.754 3.772 3.823 3.852 3.855 3.861 3.883 3.912
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.954 3.957 3.985 3.999 4.002 4.059 4.112 4.129
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
|
4.157 4.161 4.250 4.281 4.358 4.377 4.379 4.415
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
|
|
4.418 4.422 4.456 4.579 4.632 4.684 4.700 4.810
|
|
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.823 4.844 4.849 4.865 4.921 4.935 4.981 5.032
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.149 5.247 5.270 5.318 5.451 5.462 5.493 5.511
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.592 5.792 5.852 5.862 5.963 6.147 6.163 6.504
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.700 6.722 7.421 14.327 16.544 16.976 17.012
|
|
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 -0.507559 0.531785
|
|
2 C -0.507559 0.531785
|
|
3 C -0.507559 0.531785
|
|
4 C -0.507559 0.531785
|
|
5 H 0.507559 -0.031785
|
|
6 H 0.507559 -0.031785
|
|
7 H 0.507559 -0.031785
|
|
8 H 0.507559 -0.031785
|
|
--------------------------------------------------------
|
|
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 -20.8309 XY 0.0000 YY -22.7109
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.4619
|
|
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 -134.8883 XXXY -0.0000 XXYY -32.9396
|
|
XYYY 0.0000 YYYY -117.2031 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.9313 XYZZ -0.0000 YYZZ -30.2618
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6760
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:53:452021MonJan2511:53:452021\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: 716.12s(wall), 707.51s(cpu)
|
|
Mon Jan 25 11:53:45 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|