604 lines
30 KiB
Plaintext
604 lines
30 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_wB97X_V_avtz.inp
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qchem AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/
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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 Feb 1 13:01:27 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem19368//
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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-wB97X-V
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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 = wB97X-V
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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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
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Correlation: 1.0000 wB97X-V
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Using SG-2 standard quadrature grid
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Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
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Grid used for NLC: SG-1 standard quadrature
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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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 -155.7979522161 1.19e-02
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2 -154.6076764014 7.85e-04
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3 -154.6261358789 4.70e-04
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4 -154.6342353418 7.13e-05
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5 -154.6345071136 8.25e-06
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6 -154.6345130962 2.67e-06
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7 -154.6345139132 7.53e-07
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8 -154.6345139955 1.51e-07
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9 -154.6345139503 2.92e-08
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10 -154.6345139479 6.62e-09
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11 -154.6345139789 4.53e-09
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12 -154.6345139727 1.35e-09
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13 -154.6345139675 1.21e-09
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14 -154.6345139325 1.03e-08
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15 -154.6345139734 2.10e-09
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16 -154.6345140042 8.57e-09
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17 -154.6345139655 1.33e-09
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18 -154.6345139597 1.31e-09
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19 -154.6345139575 3.64e-09
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20 -154.6345139743 1.11e-09
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21 -154.6345139873 2.36e-09
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22 -154.6345139575 3.85e-09
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23 -154.6345139563 4.51e-09
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24 -154.6345139837 2.53e-09
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25 -154.6345139802 1.69e-09
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26 -154.6345139401 4.02e-09
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27 -154.6345139377 6.76e-09
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28 -154.6345139694 1.43e-09
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29 -154.6345139838 4.66e-09
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30 -154.6345139817 3.35e-09
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31 -154.6345139792 9.62e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 492.55s wall 493.00s
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<S^2> = 2.005282382
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SCF energy in the final basis set = -154.6345139792
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Total energy in the final basis set = -154.6345139792
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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 0.008264 0.000656
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2 0 20 0.003519 0.000578
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3 0 20 0.001132 0.000273
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4 3 17 0.000754 0.000249
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5 6 14 0.001601 0.000658
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6 8 12 0.001774 0.001167
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7 11 9 0.000797 0.000389
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8 14 6 0.000180 0.000083
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9 17 3 0.000071 0.000046
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10 18 2 0.000031 0.000022
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11 19 1 0.000011 0.000004
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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-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) = -1.0390
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Total energy for state 1: -154.67269733 au
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<S**2> : 0.0146
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S( 2) --> S( 1) amplitude = 0.9883 alpha
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Excited state 2: excitation energy (eV) = 0.7578
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Total energy for state 2: -154.60666404 au
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<S**2> : 1.9864
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S( 1) --> S( 1) amplitude = 0.6243 alpha
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S( 2) --> V( 1) amplitude = 0.7526 alpha
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S( 2) --> V( 12) amplitude = 0.1827 alpha
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Excited state 3: excitation energy (eV) = 1.3121
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Total energy for state 3: -154.58629502 au
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<S**2> : 0.0346
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S( 1) --> S( 1) amplitude = 0.7708 alpha
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S( 2) --> V( 1) amplitude = -0.6142 alpha
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Excited state 4: excitation energy (eV) = 3.1738
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Total energy for state 4: -154.51787730 au
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<S**2> : 0.0239
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S( 1) --> V( 1) amplitude = 0.9624 alpha
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S( 1) --> V( 12) amplitude = 0.2324 alpha
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Excited state 5: excitation energy (eV) = 3.8676
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Total energy for state 5: -154.49238353 au
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<S**2> : 1.0084
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S( 2) --> S( 2) amplitude = 0.9205 alpha
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S( 2) --> V( 14) amplitude = 0.3645 alpha
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Excited state 6: excitation energy (eV) = 4.0405
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Total energy for state 6: -154.48602941 au
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<S**2> : 1.0126
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D( 13) --> S( 1) amplitude = -0.9777
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Excited state 7: excitation energy (eV) = 4.2149
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Total energy for state 7: -154.47961922 au
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<S**2> : 1.0074
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S( 2) --> V( 2) amplitude = 0.8217 alpha
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S( 2) --> V( 7) amplitude = 0.4704 alpha
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S( 2) --> V( 18) amplitude = 0.1908 alpha
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S( 2) --> V( 19) amplitude = -0.1587 alpha
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Excited state 8: excitation energy (eV) = 4.3336
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Total energy for state 8: -154.47525764 au
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<S**2> : 1.0103
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S( 2) --> V( 3) amplitude = 0.8807 alpha
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S( 2) --> V( 8) amplitude = 0.4212 alpha
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Excited state 9: excitation energy (eV) = 4.8279
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Total energy for state 9: -154.45709240 au
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<S**2> : 1.0079
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S( 2) --> V( 5) amplitude = 0.9925 alpha
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Excited state 10: excitation energy (eV) = 4.9932
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Total energy for state 10: -154.45101589 au
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<S**2> : 1.0059
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D( 10) --> S( 1) amplitude = -0.5294
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S( 2) --> V( 13) amplitude = 0.5285 alpha
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S( 2) --> V( 20) amplitude = 0.6472 alpha
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Excited state 11: excitation energy (eV) = 5.0631
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Total energy for state 11: -154.44845029 au
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<S**2> : 1.0088
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S( 2) --> V( 4) amplitude = 0.8858 alpha
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S( 2) --> V( 11) amplitude = -0.4259 alpha
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Excited state 12: excitation energy (eV) = 5.0841
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Total energy for state 12: -154.44767811 au
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<S**2> : 1.0078
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S( 2) --> S( 2) amplitude = -0.1703 alpha
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S( 2) --> V( 9) amplitude = 0.9190 alpha
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S( 2) --> V( 14) amplitude = 0.1718 alpha
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S( 2) --> V( 22) amplitude = -0.2463 alpha
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Excited state 13: excitation energy (eV) = 5.4750
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Total energy for state 13: -154.43331299 au
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<S**2> : 1.0078
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S( 2) --> V( 2) amplitude = -0.4950 alpha
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S( 2) --> V( 7) amplitude = 0.6059 alpha
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S( 2) --> V( 15) amplitude = 0.1709 alpha
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S( 2) --> V( 18) amplitude = 0.2798 alpha
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S( 2) --> V( 19) amplitude = -0.5049 alpha
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Excited state 14: excitation energy (eV) = 5.4879
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Total energy for state 14: -154.43283831 au
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<S**2> : 1.0096
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S( 2) --> V( 6) amplitude = 0.9751 alpha
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S( 2) --> V( 26) amplitude = -0.1703 alpha
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Excited state 15: excitation energy (eV) = 5.9191
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Total energy for state 15: -154.41699286 au
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<S**2> : 1.0181
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D( 12) --> S( 1) amplitude = -0.9845
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Excited state 16: excitation energy (eV) = 5.9608
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Total energy for state 16: -154.41546018 au
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<S**2> : 1.0150
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D( 11) --> S( 1) amplitude = -0.4106
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D( 13) --> V( 1) amplitude = -0.8781
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D( 13) --> V( 12) amplitude = -0.2118
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Excited state 17: excitation energy (eV) = 6.0167
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Total energy for state 17: -154.41340548 au
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<S**2> : 1.0056
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S( 2) --> V( 10) amplitude = 0.9840 alpha
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Excited state 18: excitation energy (eV) = 6.1102
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Total energy for state 18: -154.40996741 au
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<S**2> : 1.0089
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S( 2) --> V( 3) amplitude = -0.4360 alpha
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S( 2) --> V( 8) amplitude = 0.8453 alpha
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S( 2) --> V( 21) amplitude = 0.1591 alpha
|
|
S( 2) --> V( 24) amplitude = 0.2240 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 6.1351
|
|
Total energy for state 19: -154.40905290 au
|
|
<S**2> : 1.0128
|
|
S( 1) --> S( 2) amplitude = 0.8977 alpha
|
|
S( 1) --> V( 14) amplitude = 0.3665 alpha
|
|
S( 2) --> V( 4) amplitude = 0.1563 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 6.1515
|
|
Total energy for state 20: -154.40845158 au
|
|
<S**2> : 1.0084
|
|
S( 2) --> V( 1) amplitude = -0.2319 alpha
|
|
S( 2) --> V( 12) amplitude = 0.9593 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 1410.55s
|
|
System time 0.00s
|
|
Wall time 1417.64s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.294 -10.294 -10.293 -10.293 -1.021 -0.819 -0.746 -0.641
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238
|
|
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.031 0.037 0.038 0.050 0.091 0.100 0.106 0.108
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
|
0.108 0.111 0.113 0.116 0.127 0.134 0.138 0.140
|
|
5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
|
|
0.159 0.167 0.201 0.206 0.215 0.235 0.254 0.260
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.268 0.284 0.296 0.304 0.317 0.319 0.323 0.325
|
|
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 3 B3g
|
|
0.329 0.339 0.360 0.372 0.375 0.381 0.384 0.414
|
|
4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
|
|
0.417 0.426 0.441 0.448 0.462 0.467 0.474 0.475
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag
|
|
0.480 0.489 0.491 0.493 0.520 0.542 0.552 0.554
|
|
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g
|
|
0.569 0.579 0.611 0.622 0.657 0.678 0.692 0.703
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
|
0.706 0.710 0.711 0.725 0.751 0.782 0.799 0.820
|
|
14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.841 0.841 0.847 0.887 0.887 0.891 0.891 0.905
|
|
15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u
|
|
0.910 0.917 0.960 0.965 0.966 0.981 0.992 1.001
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
1.010 1.051 1.053 1.054 1.065 1.080 1.097 1.117
|
|
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 20 B2u
|
|
1.118 1.137 1.138 1.150 1.158 1.187 1.197 1.198
|
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
|
1.211 1.233 1.278 1.278 1.307 1.333 1.334 1.350
|
|
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
|
|
1.361 1.382 1.407 1.449 1.466 1.467 1.470 1.499
|
|
9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au 12 B1u 11 B3g
|
|
1.507 1.582 1.604 1.609 1.629 1.642 1.693 1.702
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.709 1.722 1.743 1.770 1.781 1.781 1.818 1.835
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
|
1.850 1.863 1.878 1.887 1.916 1.950 1.976 1.982
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
1.997 2.043 2.051 2.117 2.126 2.146 2.212 2.236
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.242 2.276 2.299 2.313 2.460 2.558 2.581 2.701
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.783 2.805 2.843 2.866 2.921 2.941 2.971 2.986
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
3.003 3.010 3.039 3.096 3.112 3.118 3.136 3.228
|
|
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.252 3.286 3.294 3.310 3.326 3.331 3.358 3.359
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.389 3.402 3.434 3.483 3.526 3.544 3.569 3.576
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
|
|
3.577 3.634 3.650 3.663 3.686 3.719 3.751 3.761
|
|
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.807 3.827 3.839 3.843 3.868 3.879 3.944 3.945
|
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.964 3.985 4.001 4.044 4.099 4.103 4.133 4.150
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.234 4.270 4.346 4.359 4.374 4.388 4.401 4.405
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.442 4.564 4.628 4.659 4.695 4.807 4.821 4.831
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.840 4.847 4.921 4.936 4.954 5.020 5.135 5.229
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.250 5.300 5.428 5.442 5.473 5.491 5.574 5.770
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.831 5.838 5.933 6.123 6.151 6.477 6.677 6.692
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.383 14.173 16.362 16.782 16.815
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.289 -10.288 -10.288 -10.288 -0.998 -0.790 -0.721 -0.632
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.624 -0.501 -0.494 -0.420 -0.417
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.027 0.034 0.037 0.039 0.040 0.051 0.096 0.102
|
|
1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.108 0.110 0.114 0.122 0.129 0.131 0.133 0.136
|
|
5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 8 Ag
|
|
0.140 0.141 0.169 0.205 0.215 0.216 0.219 0.239
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
0.260 0.264 0.272 0.285 0.301 0.308 0.321 0.323
|
|
6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
|
0.324 0.331 0.335 0.342 0.368 0.374 0.382 0.388
|
|
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.398 0.416 0.418 0.428 0.451 0.452 0.469 0.475
|
|
3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag
|
|
0.477 0.480 0.485 0.495 0.495 0.495 0.528 0.543
|
|
5 B1u 12 B2u 4 Au 13 B3u 10 B1g 13 B2u 6 B1u 5 Au
|
|
0.555 0.559 0.574 0.583 0.613 0.625 0.656 0.682
|
|
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.693 0.705 0.711 0.713 0.718 0.735 0.755 0.785
|
|
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.813 0.837 0.849 0.852 0.856 0.890 0.891 0.891
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 18 Ag
|
|
0.894 0.905 0.919 0.920 0.963 0.974 0.975 0.987
|
|
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g
|
|
1.001 1.005 1.014 1.053 1.057 1.058 1.067 1.083
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
|
1.099 1.118 1.120 1.140 1.142 1.163 1.171 1.192
|
|
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g
|
|
1.199 1.202 1.212 1.233 1.278 1.284 1.311 1.333
|
|
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
|
1.334 1.356 1.368 1.387 1.409 1.453 1.471 1.471
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
|
1.479 1.519 1.526 1.583 1.609 1.618 1.636 1.648
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.704 1.708 1.716 1.729 1.746 1.775 1.789 1.797
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.826 1.839 1.864 1.875 1.884 1.894 1.923 1.958
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.984 1.989 1.999 2.050 2.061 2.122 2.133 2.151
|
|
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.225 2.242 2.263 2.276 2.303 2.320 2.479 2.582
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.592 2.704 2.791 2.817 2.850 2.894 2.932 2.959
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.999 3.005 3.010 3.022 3.066 3.113 3.117 3.132
|
|
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.149 3.247 3.263 3.299 3.309 3.329 3.331 3.348
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.366 3.375 3.411 3.421 3.452 3.499 3.537 3.554
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.582 3.586 3.594 3.649 3.669 3.680 3.707 3.728
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.759 3.770 3.819 3.846 3.848 3.859 3.882 3.905
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.949 3.951 3.983 4.001 4.004 4.049 4.113 4.124
|
|
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
|
4.152 4.159 4.247 4.276 4.357 4.368 4.381 4.409
|
|
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
|
4.413 4.414 4.449 4.571 4.631 4.676 4.699 4.809
|
|
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.825 4.840 4.843 4.859 4.922 4.937 4.972 5.025
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.140 5.234 5.263 5.312 5.438 5.447 5.477 5.496
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.579 5.774 5.838 5.843 5.948 6.129 6.154 6.482
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.680 6.699 7.388 14.182 16.370 16.791 16.825
|
|
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 -0.541963 0.519372
|
|
2 C -0.541963 0.519372
|
|
3 C -0.541963 0.519372
|
|
4 C -0.541963 0.519372
|
|
5 H 0.541963 -0.019372
|
|
6 H 0.541963 -0.019372
|
|
7 H 0.541963 -0.019372
|
|
8 H 0.541963 -0.019372
|
|
--------------------------------------------------------
|
|
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 -20.8447 XY -0.0000 YY -22.7317
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.4020
|
|
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 -135.2908 XXXY 0.0000 XXYY -32.9286
|
|
XYYY 0.0000 YYYY -117.6210 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.8147 XYZZ -0.0000 YYZZ -30.1045
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2243
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:33:182021MonFeb113:33:182021\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: 1911.40s(wall), 1903.62s(cpu)
|
|
Mon Feb 1 13:33:18 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|