2021-02-01 15:17:49 +01:00
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Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp
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2021-03-01 16:10:06 +01:00
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qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/
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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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Q-Chem begins on Mon Mar 1 14:45:34 2021
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2021-02-01 15:17:49 +01:00
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Host:
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0
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2021-03-01 16:10:06 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem26169//
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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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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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2021-02-01 15:17:49 +01:00
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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-pVQZ
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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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2021-03-01 16:10:06 +01:00
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CIS_N_ROOTS = 8
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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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2021-03-01 16:10:06 +01:00
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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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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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Nuclear Repulsion Energy = 98.83857161 hartrees
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2021-02-01 15:17:49 +01:00
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVQZ
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There are 136 shells and 504 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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2021-03-01 16:10:06 +01:00
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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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2021-02-01 15:17:49 +01:00
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H ( 7)
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2021-03-01 16:10:06 +01:00
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H ( 8) 3.084555
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2021-02-01 15:17:49 +01:00
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2021-03-01 16:10:06 +01:00
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A cutoff of 1.0D-12 yielded 9126 shell pairs
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There are 126486 function pairs ( 204852 Cartesian)
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Smallest overlap matrix eigenvalue = 6.08E-07
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Linear dependence detected in AO basis
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Tighter screening thresholds may be required for diffuse basis sets
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Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
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Number of orthogonalized atomic orbitals = 503
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Maximum deviation from orthogonality = 1.349E-10
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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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Nucleus-field energy = 0.0000000022 hartrees
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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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1 -155.8022879116 6.57e-03
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2 -154.6176807875 4.39e-04
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3 -154.6362910906 2.62e-04
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4 -154.6444949900 4.11e-05
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5 -154.6447800416 4.80e-06
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6 -154.6447864571 1.53e-06
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7 -154.6447872935 4.37e-07
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8 -154.6447873698 8.92e-08
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9 -154.6447873759 1.70e-08
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10 -154.6447873744 3.60e-09
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11 -154.6447873720 8.46e-10 Convergence criterion met
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2021-02-01 15:17:49 +01:00
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---------------------------------------
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2021-03-01 16:10:06 +01:00
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SCF time: CPU 1376.50s wall 1379.00s
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<S^2> = 2.005317353
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SCF energy in the final basis set = -154.6447873720
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Total energy in the final basis set = -154.6447873720
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2021-02-01 15:17:49 +01:00
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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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2021-03-01 16:10:06 +01:00
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1 0 8 0.002515 0.000438
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2 0 8 0.000871 0.000165
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2021-03-02 16:38:46 +01:00
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3 0 8 0.001730 0.001464
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4 1 7 0.000428 0.000314
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5 3 5 0.000090 0.000053
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6 4 4 0.000052 0.000037
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7 5 3 0.000765 0.000423
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8 6 2 0.000254 0.000213
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9 6 2 0.000040 0.000032
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10 6 2 0.000010 0.000006
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11 7 1 0.000004 0.000001
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12 8 0 0.000003 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)
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Excited state 1: excitation energy (eV) = -1.0365
|
|
|
|
|
Total energy for state 1: -154.68287894 au
|
|
|
|
|
<S**2> : 0.0147
|
|
|
|
|
S( 2) --> S( 1) amplitude = 0.9881 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 2: excitation energy (eV) = 0.7603
|
|
|
|
|
Total energy for state 2: -154.61684600 au
|
|
|
|
|
<S**2> : 1.9866
|
|
|
|
|
S( 1) --> S( 1) amplitude = 0.6245 alpha
|
|
|
|
|
S( 2) --> V( 3) amplitude = 0.7461 alpha
|
|
|
|
|
S( 2) --> V( 11) amplitude = 0.1998 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 3: excitation energy (eV) = 1.3148
|
|
|
|
|
Total energy for state 3: -154.59647045 au
|
|
|
|
|
<S**2> : 0.0344
|
|
|
|
|
S( 1) --> S( 1) amplitude = 0.7704 alpha
|
|
|
|
|
S( 2) --> V( 3) amplitude = -0.6097 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 4: excitation energy (eV) = 3.1764
|
|
|
|
|
Total energy for state 4: -154.52805530 au
|
|
|
|
|
<S**2> : 0.0239
|
|
|
|
|
S( 1) --> V( 3) amplitude = 0.9544 alpha
|
|
|
|
|
S( 1) --> V( 11) amplitude = 0.2545 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 5: excitation energy (eV) = 3.8625
|
|
|
|
|
Total energy for state 5: -154.50284144 au
|
|
|
|
|
<S**2> : 1.0084
|
|
|
|
|
S( 2) --> S( 2) amplitude = 0.8948 alpha
|
|
|
|
|
S( 2) --> V( 9) amplitude = 0.1941 alpha
|
|
|
|
|
S( 2) --> V( 13) amplitude = -0.3829 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 6: excitation energy (eV) = 4.0372
|
|
|
|
|
Total energy for state 6: -154.49642360 au
|
|
|
|
|
<S**2> : 1.0127
|
|
|
|
|
D( 13) --> S( 1) amplitude = 0.9776
|
|
|
|
|
|
|
|
|
|
Excited state 7: excitation energy (eV) = 4.2100
|
|
|
|
|
Total energy for state 7: -154.49007233 au
|
|
|
|
|
<S**2> : 1.0074
|
|
|
|
|
S( 2) --> V( 1) amplitude = 0.7899 alpha
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.5039 alpha
|
|
|
|
|
S( 2) --> V( 18) amplitude = -0.2204 alpha
|
|
|
|
|
S( 2) --> V( 19) amplitude = -0.1713 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 8: excitation energy (eV) = 4.3230
|
|
|
|
|
Total energy for state 8: -154.48591924 au
|
|
|
|
|
<S**2> : 1.0102
|
|
|
|
|
S( 2) --> V( 2) amplitude = 0.8475 alpha
|
|
|
|
|
S( 2) --> V( 8) amplitude = -0.4783 alpha
|
|
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
|
|
|
|
CPU time 13872.89s
|
|
|
|
|
System time 0.00s
|
|
|
|
|
Wall time 13899.57s
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
Orbital Energies (a.u.) and Symmetries
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-10.292 -10.292 -10.291 -10.291 -1.020 -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 --
|
|
|
|
|
0.028 0.033 0.033 0.046 0.076 0.086 0.094 0.095
|
|
|
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 2 B2g
|
|
|
|
|
0.095 0.095 0.096 0.103 0.116 0.116 0.119 0.120
|
|
|
|
|
5 B2u 2 B3g 7 Ag 1 Au 4 B1g 8 Ag 6 B3u 6 B2u
|
|
|
|
|
0.141 0.144 0.184 0.188 0.201 0.207 0.222 0.223
|
|
|
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 3 B1u
|
|
|
|
|
0.229 0.233 0.256 0.260 0.262 0.263 0.265 0.269
|
|
|
|
|
6 B1g 10 Ag 11 Ag 9 B3u 7 B1g 3 B2g 4 B1u 3 B3g
|
|
|
|
|
0.270 0.297 0.300 0.304 0.309 0.310 0.316 0.336
|
|
|
|
|
9 B2u 4 B3g 4 B2g 8 B1g 10 B3u 12 Ag 3 Au 5 B1u
|
|
|
|
|
0.352 0.353 0.354 0.369 0.386 0.387 0.390 0.390
|
|
|
|
|
13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
|
|
|
|
|
0.400 0.407 0.410 0.411 0.415 0.429 0.439 0.461
|
|
|
|
|
12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 11 B1g
|
|
|
|
|
0.462 0.464 0.480 0.485 0.493 0.501 0.520 0.531
|
|
|
|
|
6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
|
|
|
|
|
0.544 0.555 0.557 0.575 0.600 0.613 0.626 0.631
|
|
|
|
|
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
|
|
|
|
|
0.642 0.643 0.650 0.661 0.674 0.688 0.701 0.714
|
|
|
|
|
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
|
|
|
|
|
0.715 0.717 0.733 0.748 0.757 0.764 0.768 0.783
|
|
|
|
|
17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 18 B2u
|
|
|
|
|
0.786 0.815 0.815 0.817 0.823 0.826 0.827 0.864
|
|
|
|
|
21 Ag 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
|
|
|
|
|
0.883 0.893 0.908 0.916 0.936 0.945 0.949 0.950
|
|
|
|
|
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 11 B1u 10 B3g
|
|
|
|
|
0.951 0.967 0.989 0.994 1.019 1.028 1.041 1.066
|
|
|
|
|
10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
|
|
|
|
|
1.074 1.083 1.093 1.105 1.108 1.114 1.119 1.123
|
|
|
|
|
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
|
|
|
|
|
1.133 1.162 1.164 1.190 1.204 1.211 1.214 1.237
|
|
|
|
|
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 12 B2g
|
|
|
|
|
1.238 1.249 1.259 1.286 1.293 1.314 1.315 1.335
|
|
|
|
|
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
|
|
|
|
|
1.348 1.350 1.390 1.400 1.438 1.451 1.467 1.470
|
|
|
|
|
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
|
|
|
|
|
1.472 1.525 1.548 1.556 1.562 1.571 1.582 1.596
|
|
|
|
|
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
|
|
|
|
|
1.624 1.631 1.657 1.674 1.681 1.723 1.729 1.737
|
|
|
|
|
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
|
|
|
|
|
1.742 1.751 1.773 1.779 1.796 1.805 1.812 1.829
|
|
|
|
|
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
|
|
|
|
|
1.830 1.887 1.916 1.943 1.961 1.962 1.969 1.989
|
|
|
|
|
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
|
|
|
|
|
1.995 2.000 2.010 2.017 2.022 2.023 2.034 2.039
|
|
|
|
|
17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
|
|
|
|
|
2.048 2.051 2.053 2.064 2.100 2.106 2.111 2.136
|
|
|
|
|
33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
|
|
|
|
|
2.152 2.154 2.178 2.189 2.192 2.219 2.230 2.231
|
|
|
|
|
18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
|
|
|
|
|
2.241 2.253 2.294 2.298 2.304 2.310 2.332 2.341
|
|
|
|
|
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
|
|
|
|
|
2.343 2.344 2.346 2.362 2.364 2.370 2.377 2.389
|
|
|
|
|
37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
|
|
|
|
|
2.439 2.446 2.464 2.469 2.480 2.493 2.506 2.541
|
|
|
|
|
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
|
|
|
|
|
2.555 2.581 2.583 2.621 2.632 2.639 2.653 2.680
|
|
|
|
|
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
|
|
|
|
2.689 2.707 2.710 2.735 2.740 2.750 2.756 2.764
|
|
|
|
|
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
|
|
|
|
2.821 2.828 2.886 2.933 2.946 2.964 2.985 2.997
|
|
|
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
|
|
|
3.000 3.022 3.035 3.052 3.063 3.104 3.114 3.137
|
|
|
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
|
|
|
3.154 3.183 3.264 3.290 3.340 3.361 3.390 3.405
|
|
|
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
|
|
|
3.420 3.451 3.466 3.477 3.497 3.499 3.500 3.536
|
|
|
|
|
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
|
|
|
|
|
3.584 3.635 3.644 3.670 3.671 3.734 3.737 3.765
|
|
|
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
|
|
|
|
3.766 3.817 3.820 3.855 3.855 3.865 3.901 3.909
|
|
|
|
|
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
|
|
|
|
|
3.931 3.975 3.996 4.082 4.083 4.086 4.120 4.177
|
|
|
|
|
26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g 29 B2g 27 Au
|
|
|
|
|
4.196 4.199 4.204 4.237 4.246 4.312 4.346 4.350
|
|
|
|
|
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
|
|
|
|
4.410 4.445 4.476 4.479 4.488 4.516 4.531 4.640
|
|
|
|
|
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
|
|
|
|
4.728 4.742 4.827 4.860 4.861 4.865 5.033 5.077
|
|
|
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
|
|
|
5.087 5.198 5.233 5.385 5.444 5.453 5.536 5.566
|
|
|
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
|
|
|
5.617 5.646 5.701 5.760 5.770 5.793 5.899 5.914
|
|
|
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
|
|
|
5.928 5.945 5.958 5.973 6.019 6.080 6.092 6.105
|
|
|
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
|
|
|
|
|
6.107 6.133 6.159 6.218 6.229 6.233 6.265 6.295
|
|
|
|
|
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
|
|
|
|
6.307 6.337 6.343 6.348 6.368 6.389 6.430 6.439
|
|
|
|
|
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
|
|
|
|
6.465 6.468 6.501 6.505 6.511 6.545 6.586 6.589
|
|
|
|
|
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
|
|
|
|
|
6.611 6.625 6.648 6.659 6.699 6.726 6.746 6.773
|
|
|
|
|
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
|
|
|
6.797 6.824 6.836 6.858 6.870 6.902 6.919 6.960
|
|
|
|
|
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
|
|
|
6.982 7.009 7.025 7.062 7.098 7.161 7.202 7.220
|
|
|
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
|
|
|
7.225 7.290 7.309 7.336 7.348 7.378 7.441 7.488
|
|
|
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
|
|
|
7.536 7.575 7.594 7.610 7.615 7.677 7.697 7.732
|
|
|
|
|
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
|
|
|
7.790 7.834 7.858 7.876 7.956 8.005 8.050 8.053
|
|
|
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
|
|
|
|
8.071 8.193 8.233 8.238 8.307 8.313 8.343 8.416
|
|
|
|
|
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
|
|
|
|
8.432 8.497 8.508 8.512 8.529 8.610 8.637 8.719
|
|
|
|
|
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
|
|
|
8.769 8.781 8.837 8.862 8.886 8.993 9.001 9.026
|
|
|
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
|
|
|
9.035 9.204 9.223 9.234 9.238 9.282 9.309 9.323
|
|
|
|
|
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
|
|
|
|
|
9.384 9.407 9.420 9.473 9.520 9.562 9.610 9.659
|
|
|
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
|
|
|
9.688 9.800 9.851 9.884 9.905 9.945 9.966 10.099
|
|
|
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
|
|
|
10.282 10.347 10.354 10.416 10.430 10.523 10.539 10.704
|
|
|
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
|
|
|
10.860 10.939 11.095 11.202 11.370 11.400 11.452 12.303
|
|
|
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
|
|
|
12.462 12.961 13.089 13.841 25.163 25.324 25.430 25.651
|
|
|
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-10.286 -10.286 -10.285 -10.285 -0.997 -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 0.030 0.034 0.035 0.037 0.046 0.081 0.088
|
|
|
|
|
1 B2g 5 Ag 4 B3u 4 B2u 1 B3g 3 B1g 2 B1u 6 Ag
|
|
|
|
|
0.095 0.097 0.099 0.102 0.108 0.117 0.118 0.118
|
|
|
|
|
5 B3u 5 B2u 7 Ag 2 B2g 2 B3g 1 Au 8 Ag 4 B1g
|
|
|
|
|
0.121 0.122 0.145 0.187 0.196 0.202 0.204 0.211
|
|
|
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
|
|
|
0.226 0.227 0.233 0.234 0.258 0.263 0.267 0.270
|
|
|
|
|
8 B2u 3 B1u 10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 4 B1u
|
|
|
|
|
0.271 0.271 0.281 0.300 0.303 0.305 0.312 0.319
|
|
|
|
|
3 B2g 9 B2u 3 B3g 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
|
|
|
|
|
0.337 0.342 0.354 0.355 0.356 0.370 0.390 0.392
|
|
|
|
|
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
|
|
|
|
|
0.395 0.397 0.407 0.409 0.414 0.414 0.418 0.435
|
|
|
|
|
4 Au 9 B1g 12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u
|
|
|
|
|
0.444 0.463 0.468 0.469 0.484 0.491 0.496 0.503
|
|
|
|
|
10 B1g 11 B1g 14 B3u 6 B1u 12 B1g 13 B1g 14 B2u 15 Ag
|
|
|
|
|
0.521 0.536 0.550 0.558 0.566 0.587 0.603 0.623
|
|
|
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
|
|
|
0.640 0.645 0.647 0.650 0.654 0.664 0.678 0.696
|
|
|
|
|
6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
|
|
|
|
|
0.704 0.716 0.716 0.720 0.734 0.752 0.762 0.763
|
|
|
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag
|
|
|
|
|
0.776 0.786 0.786 0.816 0.816 0.818 0.826 0.827
|
|
|
|
|
9 B1u 18 B2u 21 Ag 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
|
|
|
|
|
0.829 0.865 0.883 0.894 0.915 0.923 0.935 0.944
|
|
|
|
|
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
|
|
|
|
|
0.949 0.951 0.953 0.969 0.994 0.996 1.018 1.026
|
|
|
|
|
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
|
|
|
|
|
1.041 1.069 1.076 1.085 1.097 1.107 1.110 1.127
|
|
|
|
|
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
|
|
|
|
1.129 1.135 1.138 1.165 1.172 1.193 1.206 1.212
|
|
|
|
|
11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
|
|
|
1.218 1.238 1.241 1.252 1.269 1.290 1.296 1.314
|
|
|
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
|
|
|
|
|
1.318 1.339 1.353 1.355 1.391 1.404 1.443 1.453
|
|
|
|
|
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
|
|
|
1.467 1.474 1.475 1.531 1.550 1.563 1.571 1.575
|
|
|
|
|
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
|
|
|
|
|
1.581 1.598 1.626 1.635 1.661 1.677 1.681 1.729
|
|
|
|
|
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
|
|
|
|
|
1.729 1.742 1.744 1.752 1.779 1.784 1.797 1.811
|
|
|
|
|
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
|
|
|
|
|
1.813 1.830 1.836 1.894 1.923 1.943 1.966 1.966
|
|
|
|
|
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
|
|
|
|
|
1.971 1.992 2.001 2.002 2.013 2.024 2.025 2.026
|
|
|
|
|
32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au
|
|
|
|
|
2.039 2.046 2.051 2.051 2.059 2.066 2.102 2.112
|
|
|
|
|
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
|
|
|
|
|
2.124 2.137 2.159 2.169 2.179 2.195 2.202 2.225
|
|
|
|
|
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
|
|
|
|
|
2.237 2.249 2.252 2.259 2.295 2.309 2.311 2.319
|
|
|
|
|
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
|
|
|
|
|
2.336 2.347 2.347 2.355 2.360 2.367 2.371 2.382
|
|
|
|
|
33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
|
|
|
|
2.394 2.396 2.443 2.451 2.470 2.481 2.490 2.503
|
|
|
|
|
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
|
|
|
|
2.513 2.554 2.561 2.588 2.589 2.627 2.640 2.647
|
|
|
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
|
|
|
|
2.657 2.695 2.696 2.714 2.718 2.737 2.748 2.760
|
|
|
|
|
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
|
|
|
|
|
2.760 2.771 2.826 2.834 2.889 2.939 2.954 2.969
|
|
|
|
|
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
|
|
|
2.989 3.004 3.005 3.027 3.040 3.065 3.068 3.110
|
|
|
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
|
|
|
3.120 3.145 3.158 3.192 3.274 3.294 3.355 3.367
|
|
|
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
|
|
|
3.401 3.418 3.428 3.456 3.472 3.496 3.502 3.506
|
|
|
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
|
|
|
|
3.513 3.544 3.591 3.653 3.659 3.679 3.687 3.741
|
|
|
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
|
|
|
|
3.742 3.772 3.774 3.823 3.825 3.859 3.861 3.871
|
|
|
|
|
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
|
|
|
|
3.912 3.918 3.954 3.982 4.003 4.092 4.094 4.098
|
|
|
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
|
|
|
|
|
4.131 4.194 4.205 4.209 4.211 4.242 4.250 4.324
|
|
|
|
|
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
|
|
|
|
|
4.353 4.359 4.422 4.453 4.490 4.491 4.494 4.519
|
|
|
|
|
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 29 Au 49 B1g 52 B2u
|
|
|
|
|
4.535 4.645 4.732 4.748 4.837 4.871 4.878 4.882
|
|
|
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
|
|
|
5.036 5.085 5.093 5.205 5.237 5.391 5.463 5.468
|
|
|
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
|
|
|
5.558 5.580 5.631 5.659 5.724 5.778 5.792 5.817
|
|
|
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
|
|
|
5.913 5.933 5.943 5.964 5.977 5.996 6.029 6.099
|
|
|
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
|
|
|
|
|
6.102 6.123 6.129 6.164 6.194 6.241 6.246 6.253
|
|
|
|
|
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
|
|
|
6.285 6.317 6.324 6.357 6.366 6.366 6.394 6.403
|
|
|
|
|
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
|
|
|
|
6.448 6.456 6.478 6.486 6.517 6.521 6.526 6.558
|
|
|
|
|
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
|
|
|
6.602 6.603 6.629 6.636 6.658 6.670 6.718 6.745
|
|
|
|
|
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
|
|
|
|
|
6.756 6.789 6.807 6.830 6.851 6.866 6.887 6.920
|
|
|
|
|
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
|
|
|
6.930 6.973 7.000 7.032 7.042 7.080 7.114 7.183
|
|
|
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
|
|
|
|
7.223 7.232 7.244 7.317 7.329 7.361 7.372 7.385
|
|
|
|
|
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
|
|
|
7.458 7.513 7.541 7.585 7.604 7.619 7.631 7.698
|
|
|
|
|
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
|
|
|
|
7.708 7.737 7.812 7.859 7.864 7.881 7.961 8.019
|
|
|
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
|
|
|
8.056 8.057 8.091 8.207 8.236 8.247 8.313 8.316
|
|
|
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
|
|
|
8.344 8.420 8.435 8.501 8.516 8.528 8.536 8.630
|
|
|
|
|
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
|
|
|
|
8.642 8.724 8.773 8.783 8.847 8.881 8.887 8.993
|
|
|
|
|
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
|
|
|
9.002 9.028 9.038 9.204 9.228 9.239 9.241 9.289
|
|
|
|
|
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
|
|
|
|
|
9.310 9.329 9.388 9.412 9.423 9.486 9.523 9.565
|
|
|
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
|
|
|
9.617 9.664 9.690 9.807 9.854 9.894 9.905 9.949
|
|
|
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
|
|
|
9.971 10.098 10.293 10.351 10.364 10.418 10.431 10.527
|
|
|
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
|
|
|
10.539 10.706 10.863 10.940 11.099 11.215 11.373 11.403
|
|
|
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
|
|
|
11.456 12.306 12.463 12.962 13.090 13.843 25.173 25.332
|
|
|
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
|
|
|
25.438 25.661
|
|
|
|
|
79 B1g 80 B3u
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 C -0.657510 0.513728
|
|
|
|
|
2 C -0.657510 0.513728
|
|
|
|
|
3 C -0.657510 0.513728
|
|
|
|
|
4 C -0.657510 0.513728
|
|
|
|
|
5 H 0.657510 -0.013728
|
|
|
|
|
6 H 0.657510 -0.013728
|
|
|
|
|
7 H 0.657510 -0.013728
|
|
|
|
|
8 H 0.657510 -0.013728
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
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 -20.8431 XY -0.0000 YY -22.7238
|
|
|
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.3695
|
|
|
|
|
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 -135.2812 XXXY -0.0000 XXYY -32.8903
|
|
|
|
|
XYYY -0.0000 YYYY -117.5303 XXXZ -0.0000
|
|
|
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
|
|
|
XXZZ -32.7524 XYZZ -0.0000 YYZZ -30.0121
|
|
|
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.0597
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
|
|
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar119:00:192021MonMar119:00:192021\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: 15285.24s(wall), 15252.16s(cpu)
|
|
|
|
|
Mon Mar 1 19:00:19 2021
|
|
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
|
|
|
|
|
|
|
|
|
|
