608 lines
34 KiB
Plaintext
608 lines
34 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_bhhlyp_avqz.inp
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qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Mon Mar 1 09:36:09 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem23111//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-BHHLYP
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = BHHLYP
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BASIS = aug-cc-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 = 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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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-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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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 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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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.5000 Hartree-Fock + 0.5000 B88
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Correlation: 1.0000 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.6537183434 6.79e-03
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2 -154.5570802892 5.50e-04
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3 -154.5759871055 4.21e-04
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4 -154.5989376885 5.06e-05
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5 -154.5993093891 6.79e-06
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6 -154.5993185352 2.28e-06
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7 -154.5993204242 5.98e-07
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8 -154.5993205633 1.23e-07
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9 -154.5993205671 2.29e-08
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10 -154.5993205688 3.71e-09
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11 -154.5993205670 5.19e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1058.12s wall 1059.00s
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<S^2> = 2.008734621
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SCF energy in the final basis set = -154.5993205670
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Total energy in the final basis set = -154.5993205670
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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 8 0.002467 0.000568
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2 0 8 0.000523 0.000116
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3 0 8 0.001168 0.001043
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4 2 6 0.000145 0.000111
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5 4 4 0.000048 0.000022
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6 5 3 0.000193 0.000178
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7 6 2 0.000057 0.000052
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8 7 1 0.000010 0.000007
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9 7 1 0.000004 0.000001
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10 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)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -1.0026
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Total energy for state 1: -154.63616622 au
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<S**2> : 0.0286
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S( 2) --> S( 1) amplitude = 0.9750 alpha
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Excited state 2: excitation energy (eV) = 0.5374
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Total energy for state 2: -154.57957199 au
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<S**2> : 2.0173
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S( 1) --> S( 1) amplitude = 0.6737 alpha
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S( 2) --> S( 2) amplitude = 0.7031 alpha
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S( 2) --> V( 11) amplitude = -0.1776 alpha
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Excited state 3: excitation energy (eV) = 1.7296
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Total energy for state 3: -154.53575721 au
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<S**2> : 0.0257
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S( 1) --> S( 1) amplitude = 0.7247 alpha
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S( 2) --> S( 2) amplitude = -0.6703 alpha
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Excited state 4: excitation energy (eV) = 3.4123
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Total energy for state 4: -154.47391965 au
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<S**2> : 0.0412
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S( 1) --> S( 2) amplitude = 0.9471 alpha
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S( 1) --> V( 11) amplitude = -0.2198 alpha
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S( 2) --> S( 1) amplitude = -0.1742 alpha
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Excited state 5: excitation energy (eV) = 3.5859
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Total energy for state 5: -154.46754075 au
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<S**2> : 1.0102
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S( 2) --> V( 1) amplitude = 0.9625 alpha
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S( 2) --> V( 12) amplitude = 0.2412 alpha
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Excited state 6: excitation energy (eV) = 3.8932
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Total energy for state 6: -154.45624915 au
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<S**2> : 1.0107
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S( 2) --> V( 2) amplitude = 0.9014 alpha
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S( 2) --> V( 8) amplitude = -0.3619 alpha
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S( 2) --> V( 18) amplitude = -0.1767 alpha
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Excited state 7: excitation energy (eV) = 4.0087
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Total energy for state 7: -154.45200294 au
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<S**2> : 1.0108
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S( 2) --> V( 3) amplitude = 0.9407 alpha
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S( 2) --> V( 9) amplitude = -0.3100 alpha
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Excited state 8: excitation energy (eV) = 4.3701
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Total energy for state 8: -154.43872398 au
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<S**2> : 1.0204
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D( 13) --> S( 1) amplitude = -0.9717
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 5503.48s
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System time 0.00s
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Wall time 5505.93s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.606 -10.606 -10.605 -10.605 -1.007 -0.795 -0.715 -0.605
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.009 0.017 0.018 0.034 0.051 0.064 0.067 0.071
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
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0.072 0.075 0.075 0.076 0.091 0.092 0.098 0.099
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7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
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0.114 0.130 0.152 0.161 0.174 0.175 0.190 0.190
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2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 3 B1u 8 B2u
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0.199 0.200 0.226 0.227 0.227 0.229 0.235 0.236
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10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g
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0.237 0.266 0.268 0.270 0.279 0.279 0.282 0.301
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7 B1g 4 B3g 8 B1g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u
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0.321 0.324 0.326 0.340 0.355 0.357 0.360 0.362
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13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 11 B2u 4 Au
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0.371 0.377 0.378 0.379 0.380 0.394 0.409 0.425
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12 B2u 5 B3g 13 B3u 5 B2g 5 Au 13 B2u 10 B1g 6 B1u
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0.428 0.434 0.455 0.458 0.462 0.465 0.486 0.499
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11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
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0.513 0.518 0.522 0.538 0.565 0.574 0.587 0.590
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15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
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0.600 0.604 0.606 0.627 0.638 0.654 0.662 0.671
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7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
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0.672 0.673 0.689 0.708 0.718 0.722 0.728 0.743
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17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag
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0.747 0.768 0.772 0.774 0.779 0.782 0.787 0.818
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18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au 17 B1g 8 Au
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0.844 0.855 0.864 0.872 0.891 0.901 0.901 0.903
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20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 10 B2g
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0.904 0.930 0.951 0.956 0.975 0.981 0.995 1.026
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11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
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1.029 1.043 1.058 1.063 1.072 1.078 1.080 1.083
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9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 10 Au 11 B3g
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1.093 1.122 1.128 1.155 1.164 1.169 1.169 1.190
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24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
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1.195 1.208 1.220 1.249 1.249 1.267 1.277 1.294
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25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
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1.308 1.314 1.342 1.365 1.403 1.413 1.427 1.429
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13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
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1.430 1.487 1.506 1.519 1.525 1.528 1.539 1.553
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14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
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1.584 1.590 1.633 1.637 1.646 1.688 1.688 1.699
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29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 30 B3u
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1.703 1.709 1.738 1.751 1.756 1.764 1.772 1.781
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16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g
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1.796 1.861 1.879 1.895 1.919 1.920 1.925 1.952
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31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u
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1.953 1.959 1.980 1.981 1.982 1.982 1.999 2.007
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17 B2g 17 B3g 35 Ag 33 B3u 15 Au 30 B1g 19 B1u 31 B1g
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2.012 2.012 2.020 2.030 2.055 2.067 2.088 2.109
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|
36 Ag 16 Au 33 B2u 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
|
|
2.115 2.127 2.129 2.161 2.162 2.188 2.195 2.204
|
|
18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
|
|
2.215 2.216 2.251 2.269 2.276 2.279 2.297 2.307
|
|
21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g 33 B1g 37 B2u
|
|
2.310 2.316 2.320 2.322 2.325 2.344 2.349 2.367
|
|
40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
|
|
2.402 2.425 2.426 2.451 2.455 2.460 2.473 2.514
|
|
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
|
|
2.530 2.550 2.552 2.588 2.609 2.609 2.614 2.655
|
|
39 B3u 40 B2u 24 B1u 20 Au 40 B3u 23 B2g 36 B1g 21 Au
|
|
2.665 2.684 2.690 2.706 2.712 2.733 2.735 2.736
|
|
23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u 22 Au 41 B2u
|
|
2.796 2.803 2.862 2.918 2.920 2.941 2.959 2.972
|
|
38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u 46 Ag 23 Au
|
|
2.976 3.001 3.012 3.035 3.047 3.077 3.091 3.118
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
3.126 3.159 3.249 3.264 3.327 3.348 3.373 3.384
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.405 3.444 3.458 3.470 3.473 3.486 3.487 3.523
|
|
45 B2u 46 B3u 49 Ag 26 B2g 24 Au 26 B3g 46 B2u 47 B3u
|
|
3.560 3.627 3.636 3.649 3.662 3.714 3.727 3.745
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
|
3.751 3.808 3.812 3.844 3.845 3.849 3.886 3.894
|
|
29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u
|
|
3.931 3.970 3.985 4.064 4.070 4.072 4.104 4.167
|
|
26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 29 B2g 27 Au
|
|
4.176 4.190 4.198 4.236 4.238 4.308 4.328 4.340
|
|
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 28 Au 53 Ag
|
|
4.403 4.452 4.466 4.472 4.493 4.508 4.522 4.645
|
|
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
|
4.724 4.740 4.817 4.860 4.862 4.867 5.020 5.081
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
5.083 5.192 5.224 5.383 5.462 5.470 5.554 5.585
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.635 5.663 5.722 5.777 5.790 5.811 5.922 5.930
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
5.945 5.960 5.976 5.995 6.041 6.098 6.114 6.128
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
|
|
6.135 6.160 6.188 6.241 6.250 6.259 6.280 6.318
|
|
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
|
6.326 6.358 6.366 6.372 6.402 6.409 6.445 6.460
|
|
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
|
6.480 6.490 6.520 6.525 6.531 6.567 6.601 6.609
|
|
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 57 B1g
|
|
6.626 6.627 6.670 6.673 6.724 6.750 6.755 6.794
|
|
34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
6.814 6.830 6.852 6.875 6.888 6.927 6.932 6.975
|
|
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
6.999 7.039 7.041 7.079 7.123 7.187 7.228 7.243
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
7.260 7.313 7.336 7.357 7.376 7.412 7.461 7.511
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.560 7.593 7.631 7.639 7.641 7.704 7.720 7.762
|
|
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
7.815 7.857 7.888 7.898 7.982 8.022 8.062 8.082
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
|
8.095 8.212 8.252 8.254 8.323 8.334 8.357 8.423
|
|
40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g
|
|
8.442 8.520 8.525 8.530 8.554 8.632 8.669 8.752
|
|
42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.787 8.795 8.862 8.890 8.907 9.010 9.016 9.043
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
9.063 9.220 9.256 9.257 9.272 9.296 9.326 9.345
|
|
73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au 70 B1g 44 B3g
|
|
9.408 9.432 9.441 9.503 9.544 9.586 9.649 9.685
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
9.715 9.832 9.875 9.917 9.936 9.987 10.000 10.126
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
10.317 10.387 10.388 10.453 10.466 10.550 10.567 10.738
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
10.901 10.986 11.132 11.236 11.412 11.437 11.493 12.344
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
12.520 13.020 13.151 13.901 25.443 25.605 25.711 25.935
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.598 -10.598 -10.597 -10.597 -0.977 -0.760 -0.686 -0.594
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.588 -0.467 -0.454 -0.378 -0.359
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.062 0.002 0.008 0.017 0.017 0.033 0.052 0.063
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.071 0.072 0.075 0.078 0.084 0.090 0.093 0.093
|
|
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
|
|
0.097 0.099 0.129 0.159 0.161 0.168 0.175 0.177
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
0.191 0.192 0.198 0.204 0.225 0.227 0.229 0.236
|
|
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 9 B2u
|
|
0.236 0.237 0.247 0.266 0.268 0.269 0.280 0.287
|
|
7 B1g 3 B2g 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u
|
|
0.304 0.306 0.320 0.324 0.325 0.338 0.355 0.359
|
|
5 B1u 3 Au 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
|
|
0.361 0.368 0.377 0.377 0.377 0.378 0.380 0.399
|
|
4 Au 9 B1g 5 B3g 12 B2u 5 Au 13 B3u 5 B2g 13 B2u
|
|
0.413 0.429 0.432 0.433 0.453 0.457 0.462 0.464
|
|
10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag
|
|
0.485 0.501 0.515 0.519 0.531 0.553 0.566 0.583
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.604 0.605 0.606 0.610 0.612 0.628 0.641 0.660
|
|
6 Au 7 B3g 8 B1u 7 B2g 14 B1g 18 Ag 15 B1g 16 B2u
|
|
0.663 0.671 0.672 0.676 0.690 0.713 0.721 0.727
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u
|
|
0.736 0.742 0.750 0.769 0.772 0.775 0.778 0.783
|
|
9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
|
|
0.792 0.818 0.845 0.856 0.872 0.881 0.890 0.899
|
|
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
|
|
0.902 0.904 0.912 0.931 0.950 0.962 0.977 0.981
|
|
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
|
|
0.995 1.029 1.032 1.044 1.060 1.065 1.072 1.085
|
|
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
|
1.095 1.097 1.103 1.130 1.134 1.157 1.166 1.169
|
|
11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
1.177 1.195 1.200 1.214 1.232 1.251 1.253 1.267
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
|
|
1.281 1.302 1.317 1.319 1.345 1.368 1.407 1.414
|
|
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.428 1.434 1.435 1.495 1.508 1.526 1.528 1.539
|
|
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u
|
|
1.540 1.555 1.585 1.595 1.635 1.639 1.645 1.687
|
|
15 B1u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
|
|
1.695 1.700 1.710 1.710 1.745 1.755 1.757 1.770
|
|
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
|
|
1.773 1.782 1.802 1.865 1.889 1.894 1.923 1.925
|
|
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
|
|
1.926 1.954 1.955 1.966 1.981 1.982 1.985 1.989
|
|
32 B3u 18 B1u 17 B2g 17 B3g 35 Ag 33 B3u 30 B1g 15 Au
|
|
2.006 2.008 2.019 2.019 2.021 2.033 2.057 2.076
|
|
19 B1u 31 B1g 16 Au 36 Ag 33 B2u 37 Ag 32 B1g 18 B3g
|
|
2.101 2.109 2.125 2.131 2.144 2.166 2.172 2.192
|
|
20 B1u 38 Ag 18 B2g 17 Au 19 B3g 39 Ag 34 B3u 35 B3u
|
|
2.202 2.221 2.224 2.228 2.253 2.271 2.287 2.296
|
|
34 B2u 35 B2u 19 B2g 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g
|
|
2.300 2.312 2.317 2.326 2.328 2.333 2.336 2.357
|
|
33 B1g 37 B2u 40 Ag 37 B3u 21 B2g 23 B1u 20 B3g 21 B3g
|
|
2.370 2.372 2.407 2.429 2.431 2.462 2.464 2.471
|
|
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
|
2.482 2.527 2.535 2.559 2.560 2.596 2.616 2.617
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 40 B3u 23 B2g
|
|
2.618 2.671 2.672 2.687 2.701 2.709 2.720 2.739
|
|
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
|
|
2.742 2.745 2.801 2.810 2.865 2.923 2.927 2.945
|
|
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
2.962 2.978 2.980 3.004 3.016 3.046 3.050 3.082
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
3.096 3.125 3.130 3.167 3.258 3.267 3.340 3.353
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
3.383 3.396 3.410 3.447 3.461 3.479 3.488 3.490
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 24 Au 26 B2g 46 B2u
|
|
3.499 3.529 3.567 3.643 3.649 3.657 3.677 3.720
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g
|
|
3.730 3.751 3.757 3.810 3.816 3.847 3.850 3.852
|
|
48 B2u 28 B1u 29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag
|
|
3.895 3.901 3.953 3.975 3.990 4.071 4.079 4.086
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
|
|
4.115 4.182 4.184 4.197 4.204 4.239 4.241 4.317
|
|
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
|
|
4.337 4.344 4.413 4.458 4.480 4.481 4.496 4.509
|
|
28 Au 53 Ag 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u
|
|
4.523 4.648 4.726 4.743 4.825 4.868 4.874 4.880
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
5.021 5.086 5.087 5.197 5.225 5.387 5.478 5.481
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.572 5.595 5.646 5.672 5.742 5.792 5.808 5.832
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.931 5.946 5.958 5.976 5.992 6.015 6.047 6.112
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
|
|
6.121 6.141 6.157 6.189 6.222 6.259 6.266 6.275
|
|
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
6.296 6.337 6.339 6.374 6.384 6.387 6.420 6.426
|
|
58 B2u 34 B3g 55 B1g 37 B1u 59 B3u 62 Ag 35 B2g 33 Au
|
|
6.458 6.473 6.489 6.503 6.531 6.538 6.543 6.577
|
|
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
6.611 6.622 6.629 6.647 6.677 6.682 6.736 6.762
|
|
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 37 B3g
|
|
6.764 6.807 6.820 6.834 6.863 6.880 6.902 6.940
|
|
61 B2u 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
6.940 6.986 7.014 7.054 7.056 7.094 7.135 7.203
|
|
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
|
|
7.244 7.262 7.263 7.334 7.351 7.376 7.394 7.414
|
|
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
7.475 7.531 7.562 7.600 7.637 7.643 7.655 7.718
|
|
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
|
7.726 7.762 7.832 7.876 7.891 7.901 7.982 8.032
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
8.066 8.081 8.110 8.222 8.252 8.259 8.324 8.335
|
|
64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u
|
|
8.356 8.425 8.443 8.524 8.526 8.541 8.557 8.647
|
|
71 Ag 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
|
|
8.670 8.754 8.789 8.795 8.867 8.903 8.907 9.009
|
|
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
9.015 9.043 9.064 9.219 9.257 9.259 9.272 9.300
|
|
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au
|
|
9.325 9.349 9.409 9.434 9.442 9.512 9.545 9.587
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
9.652 9.687 9.714 9.834 9.877 9.925 9.934 9.988
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
10.002 10.124 10.325 10.388 10.396 10.453 10.465 10.551
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
10.565 10.737 10.901 10.985 11.133 11.245 11.413 11.437
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
11.493 12.344 12.519 13.019 13.149 13.900 25.451 25.612
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.718 25.943
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.600617 0.517271
|
|
2 C -0.600617 0.517271
|
|
3 C -0.600617 0.517271
|
|
4 C -0.600617 0.517271
|
|
5 H 0.600617 -0.017271
|
|
6 H 0.600617 -0.017271
|
|
7 H 0.600617 -0.017271
|
|
8 H 0.600617 -0.017271
|
|
--------------------------------------------------------
|
|
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 -20.8324 XY -0.0000 YY -22.7075
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.4217
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX -0.0000 XXY -0.0000 XYY 0.0000
|
|
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
|
|
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ -0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -134.9049 XXXY -0.0000 XXYY -32.9239
|
|
XYYY -0.0000 YYYY -117.1573 XXXZ -0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -32.8676 XYZZ 0.0000 YYZZ -30.1777
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.5058
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar111:25:362021MonMar111:25:362021\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: 6567.42s(wall), 6564.37s(cpu)
|
|
Mon Mar 1 11:25:36 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|