490 lines
23 KiB
Plaintext
490 lines
23 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp
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qchem AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/
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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 Wed Jan 27 16:24:43 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem33619//
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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-CAM-B3LYP
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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 = CAM-B3LYP
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BASIS = aug-cc-pVDZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
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Correlation: 0.1900 VWN5 + 0.8100 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 -155.6097374975 2.58e-02
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2 -154.5131330035 2.04e-03
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3 -154.5282432206 1.68e-03
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4 -154.5534691508 1.17e-04
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5 -154.5536267650 2.10e-05
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6 -154.5536330979 6.46e-06
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7 -154.5536341771 1.42e-06
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8 -154.5536342263 2.90e-07
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9 -154.5536342289 3.31e-08
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10 -154.5536342271 5.24e-09
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11 -154.5536342280 6.64e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 18.17s wall 19.00s
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<S^2> = 2.005397422
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SCF energy in the final basis set = -154.5536342280
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Total energy in the final basis set = -154.5536342280
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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 0.010505 0.000778
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2 0 20 0.002987 0.000593
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3 0 20 0.001733 0.000991
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4 5 15 0.000828 0.000541
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5 10 10 0.000133 0.000055
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6 13 7 0.001828 0.001286
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7 14 6 0.000415 0.000242
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8 17 3 0.000075 0.000041
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9 18 2 0.000018 0.000007
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10 19 1 0.000008 0.000002
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11 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) = -0.8612
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Total energy for state 1: -154.58528190 au
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<S**2> : 0.0140
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S( 2) --> S( 1) amplitude = 0.9909 alpha
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Excited state 2: excitation energy (eV) = 0.8835
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Total energy for state 2: -154.52116487 au
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<S**2> : 1.9901
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S( 1) --> S( 1) amplitude = 0.6348 alpha
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S( 2) --> S( 2) amplitude = 0.7561 alpha
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Excited state 3: excitation energy (eV) = 1.4615
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Total energy for state 3: -154.49992503 au
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<S**2> : 0.0310
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S( 1) --> S( 1) amplitude = 0.7656 alpha
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S( 2) --> S( 2) amplitude = -0.6318 alpha
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Excited state 4: excitation energy (eV) = 3.2791
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Total energy for state 4: -154.43312776 au
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<S**2> : 0.0230
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S( 1) --> S( 2) amplitude = 0.9772 alpha
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S( 1) --> V( 13) amplitude = 0.1740 alpha
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Excited state 5: excitation energy (eV) = 3.6025
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Total energy for state 5: -154.42124326 au
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<S**2> : 1.0072
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S( 2) --> V( 1) amplitude = 0.9758 alpha
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S( 2) --> V( 16) amplitude = -0.2040 alpha
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Excited state 6: excitation energy (eV) = 3.9352
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Total energy for state 6: -154.40901656 au
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<S**2> : 1.0068
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S( 2) --> V( 2) amplitude = 0.9201 alpha
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S( 2) --> V( 7) amplitude = -0.3199 alpha
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Excited state 7: excitation energy (eV) = 4.0445
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Total energy for state 7: -154.40500270 au
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<S**2> : 1.0081
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S( 2) --> V( 3) amplitude = 0.9573 alpha
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S( 2) --> V( 9) amplitude = -0.2487 alpha
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Excited state 8: excitation energy (eV) = 4.0954
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Total energy for state 8: -154.40313013 au
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<S**2> : 1.0119
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D( 13) --> S( 1) amplitude = 0.9821
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Excited state 9: excitation energy (eV) = 4.7476
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Total energy for state 9: -154.37916189 au
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<S**2> : 1.0075
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S( 2) --> V( 4) amplitude = 0.9507 alpha
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S( 2) --> V( 12) amplitude = 0.2840 alpha
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Excited state 10: excitation energy (eV) = 4.8244
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Total energy for state 10: -154.37634094 au
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<S**2> : 1.0065
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S( 2) --> V( 5) amplitude = 0.9978 alpha
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Excited state 11: excitation energy (eV) = 4.9735
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Total energy for state 11: -154.37085983 au
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<S**2> : 1.0059
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D( 11) --> S( 1) amplitude = -0.4880
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|
S( 2) --> V( 11) amplitude = 0.7413 alpha
|
||
|
|
S( 2) --> V( 18) amplitude = 0.4524 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.0960
|
||
|
|
Total energy for state 12: -154.36636139 au
|
||
|
|
<S**2> : 1.0069
|
||
|
|
S( 2) --> V( 6) amplitude = -0.2491 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.9422 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.3818
|
||
|
|
Total energy for state 13: -154.35585816 au
|
||
|
|
<S**2> : 1.0072
|
||
|
|
S( 2) --> V( 2) amplitude = 0.3234 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.8354 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = -0.3849 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.3991
|
||
|
|
Total energy for state 14: -154.35521942 au
|
||
|
|
<S**2> : 1.0080
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9620 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.2539 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 5.8219
|
||
|
|
Total energy for state 15: -154.33968307 au
|
||
|
|
<S**2> : 1.0097
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9658 alpha
|
||
|
|
S( 1) --> V( 16) amplitude = -0.2078 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 5.9718
|
||
|
|
Total energy for state 16: -154.33417525 au
|
||
|
|
<S**2> : 1.0165
|
||
|
|
D( 12) --> S( 1) amplitude = 0.9885
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 5.9829
|
||
|
|
Total energy for state 17: -154.33376596 au
|
||
|
|
<S**2> : 1.0142
|
||
|
|
D( 10) --> S( 1) amplitude = 0.3912
|
||
|
|
D( 13) --> S( 2) amplitude = 0.8989
|
||
|
|
D( 13) --> V( 13) amplitude = 0.1603
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.0309
|
||
|
|
Total energy for state 18: -154.33200322 au
|
||
|
|
<S**2> : 1.0041
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9926 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.0695
|
||
|
|
Total energy for state 19: -154.33058308 au
|
||
|
|
<S**2> : 1.0107
|
||
|
|
S( 1) --> V( 2) amplitude = 0.6955 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.2709 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.6110 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.1190
|
||
|
|
Total energy for state 20: -154.32876629 au
|
||
|
|
<S**2> : 1.0095
|
||
|
|
S( 1) --> V( 2) amplitude = -0.5853 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = 0.2205 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.2165 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.7247 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 69.77s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 80.36s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.283 -10.283 -10.282 -10.282 -0.973 -0.773 -0.699 -0.598
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.596 -0.471 -0.467 -0.467 -0.389 -0.289 -0.206
|
||
|
|
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.018 0.026 0.028 0.045 0.076 0.081 0.093 0.097
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
|
||
|
|
0.101 0.107 0.112 0.119 0.126 0.136 0.138 0.140
|
||
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.164 0.174 0.194 0.208 0.226 0.243 0.278 0.283
|
||
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.303 0.316 0.332 0.340 0.353 0.353 0.383 0.389
|
||
|
|
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g
|
||
|
|
0.394 0.395 0.426 0.442 0.460 0.496 0.501 0.506
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
|
||
|
|
0.523 0.529 0.531 0.545 0.555 0.578 0.598 0.602
|
||
|
|
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
|
||
|
|
0.640 0.644 0.658 0.662 0.665 0.730 0.747 0.755
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.765 0.779 0.842 0.855 0.897 0.909 0.919 0.955
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
|
||
|
|
0.967 1.017 1.027 1.135 1.162 1.193 1.229 1.264
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.314 1.337 1.348 1.407 1.427 1.442 1.473 1.503
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.532 1.548 1.585 1.618 1.633 1.640 1.661 1.706
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
|
||
|
|
1.729 1.771 1.835 1.923 1.930 1.965 1.992 2.020
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.032 2.055 2.137 2.162 2.258 2.400 2.474 2.492
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
|
||
|
|
2.496 2.504 2.507 2.654 2.760 3.221 3.318 3.385
|
||
|
|
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.156
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.276 -10.275 -10.275 -10.275 -0.949 -0.744 -0.674 -0.589
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.581 -0.463 -0.455 -0.381 -0.380
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.063 0.001 0.016 0.026 0.027 0.044 0.082 0.092
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.099 0.101 0.106 0.116 0.117 0.128 0.130 0.135
|
||
|
|
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
|
||
|
|
0.138 0.140 0.172 0.204 0.205 0.210 0.227 0.244
|
||
|
|
6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag
|
||
|
|
0.286 0.290 0.303 0.321 0.335 0.344 0.352 0.354
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
|
||
|
|
0.388 0.394 0.400 0.413 0.431 0.454 0.462 0.503
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
|
||
|
|
0.507 0.509 0.529 0.542 0.546 0.547 0.562 0.593
|
||
|
|
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
|
||
|
|
0.606 0.611 0.642 0.645 0.661 0.665 0.694 0.745
|
||
|
|
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
|
||
|
|
0.752 0.758 0.779 0.794 0.844 0.862 0.920 0.923
|
||
|
|
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
|
||
|
|
0.929 0.960 0.978 1.022 1.035 1.139 1.164 1.203
|
||
|
|
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.246 1.290 1.334 1.341 1.351 1.417 1.439 1.446
|
||
|
|
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.484 1.506 1.553 1.563 1.604 1.624 1.659 1.663
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
|
||
|
|
1.684 1.728 1.743 1.773 1.845 1.928 1.935 1.975
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
1.997 2.042 2.066 2.071 2.142 2.181 2.270 2.403
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.496 2.497 2.500 2.507 2.521 2.665 2.766 3.234
|
||
|
|
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
|
||
|
|
3.334 3.397 4.169
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.464698 0.555927
|
||
|
|
2 C 0.464698 0.555927
|
||
|
|
3 C 0.464698 0.555927
|
||
|
|
4 C 0.464698 0.555927
|
||
|
|
5 H -0.464698 -0.055927
|
||
|
|
6 H -0.464698 -0.055927
|
||
|
|
7 H -0.464698 -0.055927
|
||
|
|
8 H -0.464698 -0.055927
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.1198 XY -0.0000 YY -22.9725
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.4028
|
||
|
|
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 -138.3609 XXXY -0.0000 XXYY -33.7549
|
||
|
|
XYYY -0.0000 YYYY -120.5435 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -33.1398 XYZZ 0.0000 YYZZ -30.4899
|
||
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.1384
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2716:26:232021WedJan2716:26:232021\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: 99.85s(wall), 88.09s(cpu)
|
||
|
|
Wed Jan 27 16:26:23 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|