2021-01-25 17:35:21 +01:00
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2021-03-01 16:10:06 +01:00
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Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp
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qchem AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/
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2021-01-25 17:35:21 +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 Sun Feb 28 15:39:50 2021
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2021-01-25 17:35:21 +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/qchem17173//
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2021-01-25 17:35:21 +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-BLYP
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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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2021-02-03 22:00:21 +01:00
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$end
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$rem
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JOBTYPE = sp
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METHOD = BLYP
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BASIS = aug-cc-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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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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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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2021-02-03 22:00:21 +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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2021-02-03 22:00:21 +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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2021-02-03 22:00:21 +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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2021-02-03 22:00:21 +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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2021-02-03 22:00:21 +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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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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2021-02-03 22:00:21 +01:00
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: B88 Correlation: LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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2021-03-01 16:10:06 +01:00
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1 -155.2762418417 6.51e-03
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2 -154.4993794257 9.92e-04
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3 -154.3047267531 1.53e-03
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4 -154.6349636706 1.01e-04
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5 -154.6361948903 2.32e-05
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6 -154.6362566044 3.79e-06
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7 -154.6362587972 7.01e-07
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8 -154.6362588733 2.35e-07
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9 -154.6362588809 4.41e-08
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10 -154.6362588812 8.57e-09
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11 -154.6362588803 6.49e-10 Convergence criterion met
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2021-02-03 22:00:21 +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 321.04s wall 322.00s
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<S^2> = 2.003947149
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SCF energy in the final basis set = -154.6362588803
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Total energy in the final basis set = -154.6362588803
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2021-02-03 22:00:21 +01:00
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2021-01-25 17:35:21 +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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1 20 0 0.000000 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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2021-03-01 16:10:06 +01:00
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Excited state 1: excitation energy (eV) = -0.5654
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Total energy for state 1: -154.65703656 au
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<S**2> : 0.0071
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2021-01-25 17:35:21 +01:00
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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2021-03-01 16:10:06 +01:00
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Excited state 2: excitation energy (eV) = 1.2600
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Total energy for state 2: -154.58995386 au
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<S**2> : 1.0039
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2021-01-25 17:35:21 +01:00
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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2021-03-01 16:10:06 +01:00
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Excited state 3: excitation energy (eV) = 1.3615
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Total energy for state 3: -154.58622416 au
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<S**2> : 1.0039
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2021-01-25 17:35:21 +01:00
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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2021-03-01 16:10:06 +01:00
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Excited state 4: excitation energy (eV) = 2.9631
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Total energy for state 4: -154.52736609 au
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<S**2> : 1.0039
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2021-01-25 17:35:21 +01:00
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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2021-03-01 16:10:06 +01:00
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Excited state 5: excitation energy (eV) = 3.1869
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Total energy for state 5: -154.51914146 au
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<S**2> : 0.0114
|
|
|
|
|
S( 1) --> S( 2) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 6: excitation energy (eV) = 3.2280
|
|
|
|
|
Total energy for state 6: -154.51763105 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 2) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 7: excitation energy (eV) = 3.3191
|
|
|
|
|
Total energy for state 7: -154.51428241 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 3) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 8: excitation energy (eV) = 3.8008
|
|
|
|
|
Total energy for state 8: -154.49658172 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 4) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 9: excitation energy (eV) = 3.8426
|
|
|
|
|
Total energy for state 9: -154.49504412 au
|
|
|
|
|
<S**2> : 1.0070
|
|
|
|
|
D( 13) --> S( 1) amplitude = 1.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 10: excitation energy (eV) = 4.1082
|
|
|
|
|
Total energy for state 10: -154.48528617 au
|
|
|
|
|
<S**2> : 1.0035
|
|
|
|
|
S( 2) --> V( 5) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 11: excitation energy (eV) = 4.4570
|
|
|
|
|
Total energy for state 11: -154.47246607 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 6) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 12: excitation energy (eV) = 4.5273
|
|
|
|
|
Total energy for state 12: -154.46988386 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 7) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 13: excitation energy (eV) = 4.5876
|
|
|
|
|
Total energy for state 13: -154.46766629 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 8) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 14: excitation energy (eV) = 4.7367
|
|
|
|
|
Total energy for state 14: -154.46218820 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 9) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 15: excitation energy (eV) = 4.8284
|
|
|
|
|
Total energy for state 15: -154.45881718 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 10) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 16: excitation energy (eV) = 4.8840
|
|
|
|
|
Total energy for state 16: -154.45677700 au
|
|
|
|
|
<S**2> : 1.0024
|
|
|
|
|
S( 2) --> V( 11) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 17: excitation energy (eV) = 4.8900
|
|
|
|
|
Total energy for state 17: -154.45655369 au
|
|
|
|
|
<S**2> : 1.0039
|
2021-01-25 17:35:21 +01:00
|
|
|
S( 1) --> V( 1) amplitude = 1.0000 alpha
|
|
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 18: excitation energy (eV) = 4.9926
|
|
|
|
|
Total energy for state 18: -154.45278346 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 12) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 19: excitation energy (eV) = 5.1547
|
|
|
|
|
Total energy for state 19: -154.44682607 au
|
|
|
|
|
<S**2> : 1.0039
|
|
|
|
|
S( 2) --> V( 13) amplitude = 1.0000 alpha
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Excited state 20: excitation energy (eV) = 5.1549
|
|
|
|
|
Total energy for state 20: -154.44681865 au
|
|
|
|
|
<S**2> : 1.0039
|
2021-01-25 17:35:21 +01:00
|
|
|
S( 1) --> V( 2) amplitude = 1.0000 alpha
|
|
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
2021-03-01 16:10:06 +01:00
|
|
|
CPU time 1.93s
|
2021-01-25 17:35:21 +01:00
|
|
|
System time 0.00s
|
2021-03-01 16:10:06 +01:00
|
|
|
Wall time 3.65s
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
Orbital Energies (a.u.) and Symmetries
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-03-01 16:10:06 +01:00
|
|
|
-9.928 -9.928 -9.927 -9.927 -0.799 -0.617 -0.551 -0.470
|
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
|
|
|
-0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121
|
|
|
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
2021-01-25 17:35:21 +01:00
|
|
|
-- Virtual --
|
2021-03-01 16:10:06 +01:00
|
|
|
-0.013 -0.004 -0.000 0.013 0.018 0.026 0.041 0.044
|
|
|
|
|
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
|
|
|
|
|
0.045 0.055 0.055 0.056 0.066 0.067 0.076 0.080
|
|
|
|
|
7 Ag 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
|
|
|
|
|
0.090 0.100 0.117 0.132 0.136 0.149 0.154 0.158
|
|
|
|
|
2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u 8 B2u 3 B1u
|
|
|
|
|
0.160 0.166 0.184 0.189 0.194 0.194 0.196 0.199
|
|
|
|
|
6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 3 B2g 11 Ag 3 B3g
|
|
|
|
|
0.210 0.216 0.226 0.235 0.240 0.241 0.244 0.256
|
|
|
|
|
7 B1g 8 B1g 10 B3u 4 B3g 3 Au 4 B2g 12 Ag 5 B1u
|
|
|
|
|
0.277 0.292 0.297 0.300 0.313 0.316 0.321 0.330
|
|
|
|
|
13 Ag 10 B2u 9 B1g 11 B3u 14 Ag 11 B2u 12 B3u 12 B2u
|
|
|
|
|
0.335 0.340 0.343 0.343 0.344 0.352 0.354 0.376
|
|
|
|
|
4 Au 10 B1g 5 B2g 5 B3g 13 B3u 5 Au 13 B2u 6 B1u
|
|
|
|
|
0.389 0.392 0.413 0.414 0.430 0.434 0.441 0.454
|
|
|
|
|
14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g 16 Ag 15 B3u
|
|
|
|
|
0.467 0.468 0.475 0.483 0.502 0.513 0.523 0.529
|
|
|
|
|
17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
|
|
|
|
|
0.535 0.540 0.546 0.571 0.573 0.578 0.604 0.616
|
|
|
|
|
14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag 19 Ag 17 B3u
|
|
|
|
|
0.618 0.618 0.638 0.650 0.656 0.661 0.669 0.692
|
|
|
|
|
8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u
|
|
|
|
|
0.693 0.714 0.716 0.717 0.717 0.727 0.728 0.763
|
|
|
|
|
21 Ag 17 B1g 19 B3u 10 B1u 19 B2u 22 Ag 7 Au 8 Au
|
|
|
|
|
0.779 0.783 0.802 0.808 0.835 0.839 0.840 0.844
|
|
|
|
|
20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 10 B3g 21 B3u 10 B2g
|
|
|
|
|
0.847 0.853 0.854 0.901 0.918 0.924 0.934 0.957
|
|
|
|
|
18 B1g 21 B2u 23 Ag 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag
|
|
|
|
|
0.967 0.974 0.975 0.991 0.992 0.995 0.997 1.014
|
|
|
|
|
9 Au 25 Ag 21 B1g 11 B3g 11 B2g 23 B3u 23 B2u 10 Au
|
|
|
|
|
1.024 1.035 1.042 1.069 1.084 1.095 1.100 1.114
|
|
|
|
|
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
|
|
|
|
|
1.122 1.126 1.129 1.168 1.170 1.195 1.204 1.213
|
|
|
|
|
25 B3u 14 B1u 25 B2u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
|
|
|
|
|
1.224 1.231 1.272 1.278 1.315 1.332 1.343 1.345
|
|
|
|
|
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u
|
|
|
|
|
1.346 1.389 1.416 1.420 1.428 1.449 1.460 1.475
|
|
|
|
|
14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag
|
|
|
|
|
1.497 1.500 1.505 1.536 1.561 1.587 1.600 1.612
|
|
|
|
|
29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g
|
|
|
|
|
1.616 1.625 1.632 1.636 1.663 1.667 1.680 1.686
|
|
|
|
|
30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u
|
|
|
|
|
1.701 1.739 1.782 1.819 1.832 1.832 1.843 1.851
|
|
|
|
|
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
|
|
|
|
|
1.854 1.871 1.873 1.879 1.889 1.892 1.900 1.902
|
|
|
|
|
17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag
|
|
|
|
|
1.906 1.921 1.922 1.924 1.962 1.970 1.970 1.993
|
|
|
|
|
33 B2u 37 Ag 31 B1g 16 Au 20 B1u 18 B3g 32 B1g 38 Ag
|
|
|
|
|
1.998 2.010 2.047 2.047 2.048 2.072 2.078 2.087
|
|
|
|
|
19 B3g 18 B2g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u
|
|
|
|
|
2.092 2.113 2.147 2.154 2.160 2.176 2.192 2.194
|
|
|
|
|
21 B1u 35 B2u 22 B1u 20 B2g 36 B3u 36 B2u 33 B1g 21 B2g
|
|
|
|
|
2.194 2.196 2.207 2.218 2.220 2.220 2.222 2.245
|
|
|
|
|
40 Ag 20 B3g 37 B2u 21 B3g 23 B1u 18 Au 37 B3u 38 B3u
|
|
|
|
|
2.297 2.297 2.312 2.322 2.327 2.348 2.356 2.386
|
|
|
|
|
38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au 22 B3g 35 B1g
|
|
|
|
|
2.406 2.429 2.437 2.471 2.480 2.492 2.516 2.526
|
|
|
|
|
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
|
|
|
|
2.538 2.546 2.557 2.588 2.589 2.590 2.600 2.611
|
|
|
|
|
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
|
|
|
|
2.668 2.677 2.732 2.763 2.795 2.808 2.833 2.840
|
|
|
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
|
|
|
2.850 2.869 2.880 2.896 2.909 2.951 2.957 2.978
|
|
|
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
|
|
|
3.004 3.028 3.102 3.139 3.177 3.196 3.231 3.241
|
|
|
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
|
|
|
3.256 3.279 3.299 3.305 3.326 3.334 3.346 3.371
|
|
|
|
|
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
|
|
|
|
|
3.426 3.467 3.471 3.503 3.510 3.566 3.574 3.605
|
|
|
|
|
43 B1g 27 B2g 47 B2u 27 B3g 25 Au 48 B2u 44 B1g 28 B1u
|
|
|
|
|
3.606 3.645 3.651 3.682 3.684 3.702 3.734 3.746
|
|
|
|
|
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
|
|
|
|
|
3.750 3.791 3.827 3.912 3.918 3.924 3.954 4.004
|
|
|
|
|
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
|
|
|
|
|
4.021 4.025 4.033 4.053 4.077 4.139 4.168 4.188
|
|
|
|
|
52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
|
|
|
|
4.239 4.261 4.306 4.306 4.309 4.343 4.357 4.454
|
|
|
|
|
30 B3g 54 Ag 49 B1g 29 Au 30 B2g 52 B2u 52 B3u 53 B2u
|
|
|
|
|
4.556 4.562 4.658 4.673 4.678 4.681 4.861 4.892
|
|
|
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B3u 54 B2u 51 B1g 52 B1g
|
|
|
|
|
4.914 5.026 5.063 5.211 5.256 5.269 5.346 5.377
|
|
|
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
|
|
|
5.430 5.457 5.504 5.572 5.577 5.600 5.704 5.723
|
|
|
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
|
|
|
5.734 5.756 5.768 5.769 5.826 5.879 5.895 5.896
|
|
|
|
|
32 B2g 56 B2u 35 B1u 31 Au 57 B3u 36 B1u 58 B3u 60 Ag
|
|
|
|
|
5.908 5.911 5.935 6.007 6.032 6.034 6.078 6.093
|
|
|
|
|
33 B3g 33 B2g 34 B2g 32 Au 61 Ag 57 B2u 58 B2u 34 B3g
|
|
|
|
|
6.119 6.136 6.137 6.143 6.144 6.199 6.239 6.244
|
|
|
|
|
55 B1g 37 B1u 33 Au 59 B3u 62 Ag 35 B2g 59 B2u 56 B1g
|
|
|
|
|
6.264 6.274 6.298 6.304 6.312 6.344 6.383 6.398
|
|
|
|
|
60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 39 B1u
|
|
|
|
|
6.404 6.448 6.449 6.471 6.485 6.528 6.563 6.576
|
|
|
|
|
36 B3g 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
|
|
|
6.595 6.635 6.640 6.654 6.681 6.693 6.726 6.766
|
|
|
|
|
58 B1g 62 B2u 65 Ag 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
|
|
|
6.785 6.800 6.831 6.858 6.894 6.954 6.998 7.007
|
|
|
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 67 Ag
|
|
|
|
|
7.015 7.070 7.110 7.121 7.131 7.170 7.246 7.267
|
|
|
|
|
36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
|
|
|
7.322 7.374 7.377 7.405 7.412 7.465 7.482 7.520
|
|
|
|
|
66 B3u 62 B1g 65 B2u 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
|
|
|
7.575 7.621 7.650 7.673 7.744 7.810 7.847 7.857
|
|
|
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 68 B3u 64 B1g
|
|
|
|
|
7.864 7.999 8.029 8.040 8.092 8.119 8.146 8.223
|
|
|
|
|
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
|
|
|
|
8.239 8.291 8.308 8.313 8.323 8.406 8.423 8.500
|
|
|
|
|
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
|
|
|
8.568 8.579 8.635 8.651 8.687 8.799 8.810 8.828
|
|
|
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 73 Ag
|
|
|
|
|
8.831 9.006 9.010 9.024 9.025 9.083 9.116 9.125
|
|
|
|
|
69 B1g 74 Ag 44 B2g 72 B2u 72 B3u 43 Au 70 B1g 44 B3g
|
|
|
|
|
9.181 9.203 9.216 9.269 9.317 9.359 9.386 9.445
|
|
|
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
|
|
|
9.459 9.578 9.647 9.679 9.699 9.723 9.751 9.896
|
|
|
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
|
|
|
10.075 10.127 10.148 10.173 10.193 10.309 10.334 10.498
|
|
|
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
|
|
|
10.642 10.685 10.881 10.995 11.141 11.190 11.236 12.094
|
|
|
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
|
|
|
12.208 12.704 12.834 13.590 24.763 24.923 25.030 25.252
|
|
|
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
|
-- Occupied --
|
2021-03-01 16:10:06 +01:00
|
|
|
-9.921 -9.921 -9.921 -9.920 -0.782 -0.597 -0.534 -0.463
|
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
|
|
|
-0.453 -0.349 -0.342 -0.298 -0.276
|
|
|
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
2021-01-25 17:35:21 +01:00
|
|
|
-- Virtual --
|
2021-03-01 16:10:06 +01:00
|
|
|
-0.142 -0.075 -0.012 -0.003 0.001 0.019 0.030 0.043
|
|
|
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
|
|
|
0.045 0.047 0.053 0.056 0.058 0.062 0.068 0.069
|
|
|
|
|
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g
|
|
|
|
|
0.075 0.080 0.102 0.106 0.116 0.135 0.139 0.153
|
|
|
|
|
6 B3u 6 B2u 2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u
|
|
|
|
|
0.158 0.160 0.166 0.166 0.186 0.194 0.196 0.196
|
|
|
|
|
8 B2u 3 B1u 6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 11 Ag
|
|
|
|
|
0.201 0.209 0.214 0.218 0.231 0.238 0.242 0.246
|
|
|
|
|
3 B2g 3 B3g 7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
|
|
|
|
|
0.252 0.260 0.277 0.296 0.299 0.304 0.314 0.321
|
|
|
|
|
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u
|
|
|
|
|
0.324 0.332 0.339 0.346 0.346 0.347 0.348 0.353
|
|
|
|
|
12 B3u 12 B2u 4 Au 13 B3u 10 B1g 5 B3g 5 B2g 5 Au
|
|
|
|
|
0.360 0.384 0.391 0.398 0.415 0.416 0.432 0.435
|
|
|
|
|
13 B2u 6 B1u 14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g
|
|
|
|
|
0.442 0.455 0.470 0.470 0.485 0.498 0.503 0.524
|
|
|
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
|
|
|
0.538 0.539 0.543 0.548 0.553 0.575 0.578 0.580
|
|
|
|
|
6 Au 8 B1u 14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag
|
|
|
|
|
0.607 0.617 0.619 0.625 0.643 0.656 0.664 0.667
|
|
|
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u
|
|
|
|
|
0.676 0.693 0.699 0.718 0.720 0.721 0.723 0.726
|
|
|
|
|
18 B3u 21 Ag 18 B2u 19 B3u 10 B1u 17 B1g 19 B2u 22 Ag
|
|
|
|
|
0.736 0.767 0.783 0.787 0.812 0.818 0.843 0.846
|
|
|
|
|
7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g
|
|
|
|
|
0.846 0.850 0.856 0.857 0.860 0.905 0.922 0.928
|
|
|
|
|
11 B1u 10 B2g 21 B2u 18 B1g 23 Ag 19 B1g 22 B3u 20 B1g
|
|
|
|
|
0.937 0.959 0.976 0.977 0.978 0.997 1.001 1.011
|
|
|
|
|
22 B2u 24 Ag 9 Au 21 B1g 25 Ag 23 B3u 23 B2u 11 B2g
|
|
|
|
|
1.015 1.023 1.030 1.039 1.056 1.072 1.090 1.100
|
|
|
|
|
11 B3g 10 Au 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
|
|
|
1.112 1.125 1.132 1.140 1.144 1.174 1.180 1.202
|
|
|
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag
|
|
|
|
|
1.211 1.227 1.238 1.240 1.280 1.283 1.324 1.338
|
|
|
|
|
23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
|
|
|
1.349 1.352 1.355 1.407 1.423 1.436 1.443 1.453
|
|
|
|
|
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u
|
|
|
|
|
1.464 1.478 1.501 1.505 1.516 1.543 1.562 1.596
|
|
|
|
|
28 B2u 30 Ag 29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u
|
|
|
|
|
1.611 1.613 1.621 1.630 1.639 1.648 1.667 1.680
|
|
|
|
|
16 B1u 27 B1g 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g
|
|
|
|
|
1.687 1.697 1.705 1.750 1.793 1.818 1.839 1.842
|
|
|
|
|
31 B2u 31 B3u 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
|
|
|
|
|
1.844 1.860 1.869 1.875 1.878 1.894 1.895 1.898
|
|
|
|
|
32 B3u 18 B1u 17 B3g 33 B3u 17 B2g 15 Au 35 Ag 30 B1g
|
|
|
|
|
1.907 1.909 1.914 1.926 1.932 1.932 1.974 1.982
|
|
|
|
|
19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
|
|
|
|
|
1.983 1.995 2.021 2.026 2.052 2.059 2.066 2.086
|
|
|
|
|
20 B1u 38 Ag 19 B3g 18 B2g 39 Ag 17 Au 34 B3u 35 B3u
|
|
|
|
|
2.095 2.104 2.106 2.124 2.163 2.167 2.178 2.183
|
|
|
|
|
19 B2g 34 B2u 21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u
|
|
|
|
|
2.202 2.210 2.213 2.214 2.220 2.233 2.235 2.239
|
|
|
|
|
33 B1g 40 Ag 21 B2g 37 B2u 20 B3g 37 B3u 23 B1u 21 B3g
|
|
|
|
|
2.250 2.252 2.304 2.310 2.327 2.337 2.340 2.365
|
|
|
|
|
38 B3u 18 Au 38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au
|
|
|
|
|
2.376 2.409 2.416 2.443 2.453 2.487 2.496 2.509
|
|
|
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
|
|
|
|
2.523 2.551 2.552 2.559 2.564 2.595 2.603 2.604
|
|
|
|
|
36 B1g 21 Au 23 B3g 41 B3u 42 Ag 37 B1g 25 B1u 43 Ag
|
|
|
|
|
2.605 2.631 2.681 2.689 2.739 2.769 2.813 2.817
|
|
|
|
|
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
|
|
|
2.839 2.857 2.858 2.876 2.888 2.914 2.915 2.963
|
|
|
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
|
|
|
2.969 2.991 3.012 3.044 3.117 3.146 3.200 3.203
|
|
|
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
|
|
|
3.249 3.266 3.268 3.285 3.307 3.333 3.334 3.355
|
|
|
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g
|
|
|
|
|
3.361 3.384 3.440 3.493 3.496 3.527 3.531 3.570
|
|
|
|
|
24 Au 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
|
|
|
|
3.586 3.617 3.618 3.651 3.659 3.686 3.691 3.717
|
|
|
|
|
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
|
|
|
|
3.753 3.762 3.785 3.800 3.836 3.935 3.936 3.940
|
|
|
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g
|
|
|
|
|
3.975 4.032 4.033 4.040 4.050 4.059 4.082 4.157
|
|
|
|
|
29 B2g 27 Au 52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u
|
|
|
|
|
4.177 4.206 4.257 4.268 4.312 4.326 4.333 4.346
|
|
|
|
|
53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u
|
|
|
|
|
4.361 4.459 4.560 4.571 4.676 4.692 4.698 4.699
|
|
|
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
|
|
|
4.867 4.903 4.922 5.036 5.068 5.219 5.285 5.289
|
|
|
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
|
|
|
5.380 5.398 5.450 5.474 5.538 5.598 5.608 5.638
|
|
|
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
|
|
|
5.719 5.754 5.756 5.787 5.797 5.804 5.837 5.908
|
|
|
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
|
|
|
|
|
5.910 5.921 5.940 5.961 5.988 6.050 6.056 6.059
|
|
|
|
|
36 B1u 58 B3u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
|
|
|
6.109 6.122 6.145 6.164 6.170 6.171 6.176 6.218
|
|
|
|
|
58 B2u 34 B3g 55 B1g 37 B1u 33 Au 62 Ag 59 B3u 35 B2g
|
|
|
|
|
6.265 6.271 6.285 6.292 6.322 6.326 6.331 6.361
|
|
|
|
|
59 B2u 56 B1g 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
|
|
|
6.407 6.424 6.430 6.454 6.461 6.484 6.508 6.555
|
|
|
|
|
57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u
|
|
|
|
|
6.577 6.598 6.607 6.646 6.655 6.665 6.707 6.720
|
|
|
|
|
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
|
|
|
6.738 6.780 6.812 6.832 6.853 6.883 6.917 6.983
|
|
|
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
|
|
|
|
7.013 7.029 7.051 7.106 7.138 7.153 7.163 7.174
|
|
|
|
|
67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
|
|
|
7.272 7.303 7.326 7.386 7.388 7.415 7.434 7.493
|
|
|
|
|
37 Au 40 B3g 66 B3u 62 B1g 65 B2u 68 Ag 38 Au 66 B2u
|
|
|
|
|
7.493 7.523 7.606 7.655 7.656 7.679 7.747 7.828
|
|
|
|
|
63 B1g 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
|
|
|
7.847 7.865 7.891 8.018 8.031 8.052 8.097 8.124
|
|
|
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
|
|
|
8.145 8.229 8.245 8.294 8.322 8.328 8.334 8.428
|
|
|
|
|
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 66 B1g 43 B2g 67 B1g
|
|
|
|
|
8.431 8.506 8.573 8.580 8.647 8.677 8.688 8.799
|
|
|
|
|
42 Au 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
|
|
|
8.810 8.830 8.832 9.010 9.010 9.026 9.029 9.094
|
|
|
|
|
71 B2u 73 Ag 69 B1g 44 B2g 74 Ag 72 B2u 72 B3u 43 Au
|
|
|
|
|
9.116 9.132 9.186 9.207 9.217 9.285 9.321 9.363
|
|
|
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
|
|
|
9.393 9.450 9.460 9.583 9.653 9.693 9.698 9.726
|
|
|
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
|
|
|
9.756 9.893 10.090 10.129 10.162 10.174 10.194 10.312
|
|
|
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
|
|
|
10.333 10.497 10.644 10.686 10.885 11.012 11.144 11.191
|
|
|
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
|
|
|
11.238 12.094 12.207 12.704 12.834 13.591 24.776 24.936
|
|
|
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
|
|
|
25.042 25.265
|
|
|
|
|
79 B1g 80 B3u
|
2021-01-25 17:35:21 +01:00
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
2021-03-01 16:10:06 +01:00
|
|
|
1 C -0.569406 0.496663
|
|
|
|
|
2 C -0.569406 0.496663
|
|
|
|
|
3 C -0.569406 0.496663
|
|
|
|
|
4 C -0.569406 0.496663
|
|
|
|
|
5 H 0.569406 0.003337
|
|
|
|
|
6 H 0.569406 0.003337
|
|
|
|
|
7 H 0.569406 0.003337
|
|
|
|
|
8 H 0.569406 0.003337
|
2021-01-25 17:35:21 +01:00
|
|
|
--------------------------------------------------------
|
2021-03-01 16:10:06 +01:00
|
|
|
Sum of atomic charges = 0.000000
|
2021-01-25 17:35:21 +01:00
|
|
|
Sum of spin charges = 2.000000
|
|
|
|
|
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Cartesian Multipole Moments
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Charge (ESU x 10^10)
|
2021-03-01 16:10:06 +01:00
|
|
|
0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
Dipole Moment (Debye)
|
2021-03-01 16:10:06 +01:00
|
|
|
X -0.0000 Y -0.0000 Z 0.0000
|
2021-01-25 17:35:21 +01:00
|
|
|
Tot 0.0000
|
|
|
|
|
Quadrupole Moments (Debye-Ang)
|
2021-03-01 16:10:06 +01:00
|
|
|
XX -21.5281 XY -0.0000 YY -23.2821
|
|
|
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.3146
|
2021-01-25 17:35:21 +01:00
|
|
|
Octopole Moments (Debye-Ang^2)
|
2021-03-01 16:10:06 +01:00
|
|
|
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
|
2021-01-25 17:35:21 +01:00
|
|
|
Hexadecapole Moments (Debye-Ang^3)
|
2021-03-01 16:10:06 +01:00
|
|
|
XXXX -140.1417 XXXY 0.0000 XXYY -35.9228
|
|
|
|
|
XYYY 0.0000 YYYY -121.8526 XXXZ 0.0000
|
|
|
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
|
|
|
XXZZ -33.6172 XYZZ 0.0000 YYZZ -30.9622
|
|
|
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.1638
|
2021-01-25 17:35:21 +01:00
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-03-01 16:10:06 +01:00
|
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2815:45:192021SunFeb2815:45:192021\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\\\@
|
2021-01-25 17:35:21 +01:00
|
|
|
|
2021-03-01 16:10:06 +01:00
|
|
|
Total job time: 329.00s(wall), 325.75s(cpu)
|
|
|
|
|
Sun Feb 28 15:45:19 2021
|
2021-01-25 17:35:21 +01:00
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
|
|
|
|
|
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|
|
|
