542 lines
27 KiB
Plaintext
542 lines
27 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_avtz.inp
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qchem CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/
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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 Tue Mar 2 12:04:21 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem38207//
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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-M11
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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 = M11
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 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-pVTZ
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There are 92 shells and 276 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-12 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-06
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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Using SG-3 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 -155.8196153224 1.21e-02
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2 -154.5538169145 9.38e-04
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3 -154.5770945703 5.37e-04
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4 -154.5873378756 1.03e-04
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5 -154.5878140494 1.05e-05
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6 -154.5878225255 2.53e-06
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7 -154.5878229986 6.25e-07
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8 -154.5878230582 1.26e-07
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9 -154.5878230492 2.74e-08
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10 -154.5878230342 1.02e-08
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11 -154.5878230844 1.47e-08
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12 -154.5878230625 3.79e-09
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13 -154.5878230840 7.92e-09
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14 -154.5878230617 4.75e-09
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15 -154.5878230507 1.61e-09
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16 -154.5878230731 3.43e-09
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17 -154.5878230407 4.55e-09
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18 -154.5878230812 2.02e-09
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19 -154.5878230324 8.19e-09
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20 -154.5878230491 3.75e-09
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21 -154.5878230806 2.10e-09
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22 -154.5878230685 1.18e-09
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23 -154.5878230425 7.69e-09
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24 -154.5878230698 2.34e-09
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25 -154.5878230401 6.99e-09
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26 -154.5878230898 3.55e-09
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27 -154.5878230378 3.13e-09
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28 -154.5878230625 1.91e-09
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29 -154.5878230761 4.16e-09
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30 -154.5878230558 1.41e-09
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31 -154.5878230679 1.13e-09
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32 -154.5878230387 2.69e-09
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33 -154.5878230527 3.24e-09
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34 -154.5878230650 1.09e-09
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35 -154.5878230819 2.34e-09
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36 -154.5878230497 1.56e-09
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37 -154.5878230496 1.46e-09
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38 -154.5878230685 1.12e-09
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39 -154.5878230487 6.88e-09
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40 -154.5878230520 3.99e-09
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41 -154.5878230801 6.05e-09
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42 -154.5878230606 1.87e-09
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43 -154.5878230573 2.91e-09
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44 -154.5878230597 4.38e-09
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45 -154.5878230728 1.22e-09
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46 -154.5878230482 4.46e-09
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47 -154.5878230527 2.71e-09
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48 -154.5878230849 6.08e-09
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49 -154.5878230804 2.30e-09
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50 -154.5878230588 3.79e-09
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51 -154.5878230480 7.54e-09
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52 -154.5878230758 2.97e-09
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53 -154.5878230505 2.22e-09
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54 -154.5878230661 1.07e-09
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55 -154.5878230880 5.26e-09
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56 -154.5878230683 7.28e-09
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57 -154.5878230455 2.74e-09
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58 -154.5878230258 6.74e-09
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59 -154.5878230584 3.73e-09
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60 -154.5878230557 9.59e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1347.43s wall 1348.00s
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<S^2> = 2.004946522
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SCF energy in the final basis set = -154.5878230557
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Total energy in the final basis set = -154.5878230557
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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 0.003704 0.000814
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2 0 8 0.001312 0.000464
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3 0 8 0.002929 0.001396
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4 0 8 0.001347 0.000518
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5 0 8 0.000231 0.000112
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6 3 5 0.000058 0.000027
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7 6 2 0.000025 0.000019
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8 7 1 0.000012 0.000008
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9 7 1 0.000006 0.000002
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10 8 0 0.000005 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) = -1.5789
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Total energy for state 1: -154.64584649 au
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<S**2> : 0.0255
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S( 2) --> S( 1) amplitude = 0.9522 alpha
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S( 2) --> V( 7) amplitude = 0.2334 alpha
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Excited state 2: excitation energy (eV) = -0.0198
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Total energy for state 2: -154.58855250 au
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<S**2> : 2.0112
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S( 1) --> S( 1) amplitude = -0.6751 alpha
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|
|
S( 1) --> V( 7) amplitude = -0.1769 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = 0.4953 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = -0.5061 alpha
|
||
|
|
|
||
|
|
Excited state 3: excitation energy (eV) = 1.0721
|
||
|
|
Total energy for state 3: -154.54842255 au
|
||
|
|
<S**2> : 0.0231
|
||
|
|
S( 1) --> S( 1) amplitude = -0.6900 alpha
|
||
|
|
S( 1) --> V( 7) amplitude = -0.1625 alpha
|
||
|
|
S( 2) --> V( 3) amplitude = -0.5338 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = 0.4540 alpha
|
||
|
|
|
||
|
|
Excited state 4: excitation energy (eV) = 2.4073
|
||
|
|
Total energy for state 4: -154.49935537 au
|
||
|
|
<S**2> : 1.0079
|
||
|
|
S( 2) --> S( 2) amplitude = 0.9596 alpha
|
||
|
|
S( 2) --> V( 16) amplitude = 0.2420 alpha
|
||
|
|
|
||
|
|
Excited state 5: excitation energy (eV) = 2.7212
|
||
|
|
Total energy for state 5: -154.48782258 au
|
||
|
|
<S**2> : 0.0447
|
||
|
|
S( 1) --> V( 3) amplitude = -0.6963 alpha
|
||
|
|
S( 1) --> V( 12) amplitude = 0.6777 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = -0.1784 alpha
|
||
|
|
|
||
|
|
Excited state 6: excitation energy (eV) = 2.8211
|
||
|
|
Total energy for state 6: -154.48415012 au
|
||
|
|
<S**2> : 1.0094
|
||
|
|
S( 2) --> V( 1) amplitude = 0.9521 alpha
|
||
|
|
S( 2) --> V( 10) amplitude = -0.1999 alpha
|
||
|
|
S( 2) --> V( 13) amplitude = -0.1828 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 2.9724
|
||
|
|
Total energy for state 7: -154.47859014 au
|
||
|
|
<S**2> : 1.0070
|
||
|
|
S( 2) --> V( 2) amplitude = 0.9326 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = -0.2222 alpha
|
||
|
|
S( 2) --> V( 14) amplitude = -0.2021 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 3.0847
|
||
|
|
Total energy for state 8: -154.47446396 au
|
||
|
|
<S**2> : 1.0072
|
||
|
|
S( 2) --> V( 5) amplitude = 0.9949 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 793.06s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 794.48s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.751 -0.652
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.645 -0.515 -0.515 -0.511 -0.426 -0.325 -0.240
|
||
|
|
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
-0.001 0.006 0.008 0.023 0.057 0.062 0.074 0.075
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 2 B2g
|
||
|
|
0.076 0.078 0.081 0.086 0.103 0.103 0.104 0.118
|
||
|
|
7 Ag 5 B2u 2 B3g 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.124 0.137 0.169 0.187 0.191 0.213 0.239 0.239
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.241 0.256 0.260 0.283 0.284 0.284 0.288 0.295
|
||
|
|
3 B1u 7 B1g 10 Ag 11 Ag 9 B3u 3 B2g 3 B3g 9 B2u
|
||
|
|
0.313 0.316 0.322 0.345 0.351 0.352 0.353 0.354
|
||
|
|
8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
|
||
|
|
0.367 0.384 0.403 0.413 0.420 0.423 0.430 0.437
|
||
|
|
11 B3u 13 Ag 9 B1g 12 B3u 14 Ag 11 B2u 4 Au 12 B2u
|
||
|
|
0.446 0.448 0.448 0.450 0.488 0.493 0.508 0.517
|
||
|
|
5 B1u 10 B1g 13 B3u 13 B2u 6 B1u 5 Au 11 B1g 5 B2g
|
||
|
|
0.528 0.531 0.564 0.564 0.622 0.632 0.636 0.647
|
||
|
|
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 14 B1g
|
||
|
|
0.654 0.666 0.668 0.683 0.719 0.735 0.749 0.790
|
||
|
|
15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||
|
|
0.798 0.809 0.811 0.840 0.840 0.847 0.848 0.854
|
||
|
|
15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 17 B3u 7 B2g 17 B2u
|
||
|
|
0.870 0.882 0.921 0.925 0.930 0.935 0.936 0.944
|
||
|
|
16 B1g 19 Ag 8 B2g 20 Ag 9 B1u 8 B3g 18 B3u 18 B2u
|
||
|
|
0.950 1.003 1.005 1.010 1.020 1.028 1.043 1.063
|
||
|
|
17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au 22 Ag 20 B2u
|
||
|
|
1.072 1.080 1.084 1.114 1.121 1.137 1.148 1.149
|
||
|
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 21 B3u 10 B2g
|
||
|
|
1.152 1.166 1.209 1.242 1.263 1.267 1.289 1.306
|
||
|
|
10 B3g 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||
|
|
1.309 1.334 1.360 1.398 1.400 1.415 1.425 1.436
|
||
|
|
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B3g
|
||
|
|
1.446 1.522 1.544 1.569 1.573 1.583 1.622 1.645
|
||
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
||
|
|
1.647 1.671 1.687 1.698 1.720 1.727 1.753 1.780
|
||
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
||
|
|
1.802 1.806 1.811 1.820 1.872 1.882 1.904 1.905
|
||
|
|
13 B2g 25 B1g 13 B3g 26 B2u 27 B3u 28 Ag 26 B1g 27 B2u
|
||
|
|
1.922 1.990 2.009 2.055 2.058 2.092 2.148 2.173
|
||
|
|
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
||
|
|
2.193 2.195 2.221 2.265 2.388 2.499 2.523 2.601
|
||
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
||
|
|
2.718 2.740 2.781 2.809 2.861 2.892 2.923 2.950
|
||
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||
|
|
2.952 2.959 3.001 3.044 3.044 3.075 3.081 3.177
|
||
|
|
31 B3u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 34 Ag 16 B2g
|
||
|
|
3.210 3.237 3.255 3.260 3.266 3.307 3.308 3.309
|
||
|
|
32 B2u 31 B1g 16 B3g 19 B1u 35 Ag 17 B3g 33 B3u 36 Ag
|
||
|
|
3.358 3.385 3.396 3.442 3.492 3.502 3.503 3.524
|
||
|
|
33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 34 B2u 32 B1g 34 B3u
|
||
|
|
3.529 3.578 3.593 3.594 3.649 3.676 3.708 3.712
|
||
|
|
18 B3g 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 35 B2u 17 Au
|
||
|
|
3.743 3.758 3.768 3.779 3.793 3.801 3.895 3.911
|
||
|
|
36 B3u 19 B3g 36 B2u 39 Ag 20 B2g 34 B1g 37 B3u 35 B1g
|
||
|
|
3.917 3.925 3.951 3.971 4.002 4.039 4.062 4.084
|
||
|
|
20 B3g 40 Ag 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
||
|
|
4.170 4.195 4.278 4.304 4.307 4.311 4.327 4.357
|
||
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
||
|
|
4.383 4.484 4.553 4.579 4.616 4.740 4.743 4.744
|
||
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 21 Au 42 Ag 22 B3g
|
||
|
|
4.774 4.783 4.856 4.863 4.880 4.959 5.054 5.144
|
||
|
|
39 B1g 23 B1u 41 B3u 22 Au 41 B2u 40 B1g 43 Ag 42 B3u
|
||
|
|
5.169 5.216 5.349 5.374 5.412 5.417 5.471 5.703
|
||
|
|
23 B2g 23 B3g 41 B1g 42 B2u 42 B1g 44 Ag 43 B2u 43 B3u
|
||
|
|
5.769 5.776 5.834 5.996 6.017 6.496 6.581 6.688
|
||
|
|
44 B3u 45 Ag 23 Au 44 B2u 43 B1g 45 B3u 44 B1g 45 B2u
|
||
|
|
7.421 14.048 16.225 16.662 16.688
|
||
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.442 -10.442 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.626 -0.499 -0.495 -0.425 -0.412
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.034 -0.025 -0.015 -0.009 0.008 0.011 0.022 0.034
|
||
|
|
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 3 B1g 2 B1u 6 Ag
|
||
|
|
0.044 0.054 0.056 0.060 0.062 0.064 0.092 0.092
|
||
|
|
2 B2g 7 Ag 1 Au 5 B2u 5 B3u 2 B3g 6 B2u 6 B3u
|
||
|
|
0.095 0.100 0.110 0.135 0.145 0.192 0.200 0.205
|
||
|
|
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
||
|
|
0.212 0.223 0.229 0.239 0.250 0.267 0.267 0.276
|
||
|
|
6 B1g 3 B1u 8 B2u 7 B1g 10 Ag 3 B2g 3 B3g 9 B3u
|
||
|
|
0.281 0.288 0.308 0.309 0.321 0.332 0.336 0.338
|
||
|
|
11 Ag 9 B2u 4 B1u 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
|
||
|
|
0.347 0.347 0.358 0.375 0.399 0.404 0.406 0.412
|
||
|
|
10 B2u 3 Au 11 B3u 13 Ag 4 Au 9 B1g 12 B3u 11 B2u
|
||
|
|
0.413 0.435 0.437 0.438 0.442 0.447 0.464 0.494
|
||
|
|
14 Ag 12 B2u 13 B2u 13 B3u 10 B1g 5 B1u 5 Au 11 B1g
|
||
|
|
0.498 0.513 0.517 0.525 0.536 0.551 0.620 0.622
|
||
|
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 14 B2u
|
||
|
|
0.624 0.627 0.640 0.652 0.668 0.689 0.711 0.726
|
||
|
|
14 B1g 16 Ag 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||
|
|
0.753 0.789 0.798 0.800 0.820 0.832 0.841 0.842
|
||
|
|
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
||
|
|
0.845 0.850 0.861 0.880 0.923 0.929 0.934 0.936
|
||
|
|
18 Ag 17 B2u 16 B1g 19 Ag 8 B2g 20 Ag 8 B3g 9 B1u
|
||
|
|
0.941 0.943 0.946 1.007 1.010 1.011 1.019 1.035
|
||
|
|
18 B3u 18 B2u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
|
||
|
|
1.041 1.055 1.067 1.074 1.080 1.122 1.129 1.132
|
||
|
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 19 B1g 9 B3g
|
||
|
|
1.144 1.157 1.159 1.162 1.203 1.254 1.256 1.264
|
||
|
|
21 B3u 10 B2g 21 B2u 10 B3g 20 B1g 11 B1u 21 B1g 23 Ag
|
||
|
|
1.290 1.309 1.315 1.334 1.353 1.401 1.404 1.414
|
||
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
|
||
|
|
1.435 1.463 1.474 1.510 1.553 1.579 1.588 1.596
|
||
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 26 Ag 13 B1u 24 B2u
|
||
|
|
1.643 1.652 1.663 1.686 1.687 1.713 1.741 1.751
|
||
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
||
|
|
1.756 1.773 1.807 1.819 1.828 1.835 1.867 1.877
|
||
|
|
24 B1g 26 B3u 25 B1g 26 B2u 13 B2g 13 B3g 28 Ag 27 B3u
|
||
|
|
1.911 1.911 1.932 2.006 2.010 2.051 2.074 2.080
|
||
|
|
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
||
|
|
2.175 2.176 2.189 2.225 2.232 2.264 2.400 2.527
|
||
|
|
29 B2u 13 Au 27 B1g 28 B1g 14 Au 29 B3u 30 Ag 30 B2u
|
||
|
|
2.557 2.600 2.722 2.745 2.774 2.867 2.878 2.917
|
||
|
|
15 B1u 29 B1g 31 Ag 30 B3u 30 B1g 32 Ag 15 B2g 31 B3u
|
||
|
|
2.920 2.946 2.976 2.985 3.016 3.045 3.058 3.092
|
||
|
|
16 B1u 17 B1u 33 Ag 15 B3g 31 B2u 15 Au 18 B1u 32 B3u
|
||
|
|
3.096 3.179 3.213 3.216 3.227 3.268 3.274 3.280
|
||
|
|
34 Ag 16 B2g 31 B1g 32 B2u 35 Ag 19 B1u 36 Ag 16 B3g
|
||
|
|
3.299 3.313 3.371 3.378 3.406 3.463 3.476 3.478
|
||
|
|
17 B3g 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 32 B1g
|
||
|
|
3.502 3.517 3.551 3.594 3.603 3.614 3.671 3.677
|
||
|
|
34 B2u 34 B3u 18 B3g 19 B2g 33 B1g 35 B3u 38 Ag 16 Au
|
||
|
|
3.683 3.702 3.740 3.752 3.795 3.806 3.819 3.844
|
||
|
|
35 B2u 17 Au 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
||
|
|
3.853 3.879 3.923 3.929 3.936 3.950 4.042 4.043
|
||
|
|
37 B3u 40 Ag 38 B3u 20 B3g 37 B2u 35 B1g 18 Au 21 B1u
|
||
|
|
4.069 4.078 4.163 4.183 4.272 4.275 4.293 4.324
|
||
|
|
38 B2u 19 Au 39 B3u 36 B1g 39 B2u 40 B3u 37 B1g 40 B2u
|
||
|
|
4.348 4.357 4.366 4.474 4.526 4.576 4.593 4.710
|
||
|
|
21 B2g 38 B1g 20 Au 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
||
|
|
4.716 4.725 4.755 4.762 4.818 4.825 4.891 4.898
|
||
|
|
39 B1g 21 Au 22 B3g 23 B1u 41 B3u 41 B2u 40 B1g 22 Au
|
||
|
|
5.007 5.097 5.161 5.213 5.285 5.302 5.334 5.344
|
||
|
|
43 Ag 42 B3u 23 B2g 23 B3g 42 B2u 41 B1g 44 Ag 42 B1g
|
||
|
|
5.412 5.608 5.636 5.691 5.850 5.893 5.906 6.326
|
||
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 43 B1g 44 B2u 45 B3u
|
||
|
|
6.506 6.511 7.280 14.031 16.201 16.623 16.664
|
||
|
|
44 B1g 45 B2u 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.117249 0.560862
|
||
|
|
2 C 0.117249 0.560862
|
||
|
|
3 C 0.117249 0.560862
|
||
|
|
4 C 0.117249 0.560862
|
||
|
|
5 H -0.117249 -0.060862
|
||
|
|
6 H -0.117249 -0.060862
|
||
|
|
7 H -0.117249 -0.060862
|
||
|
|
8 H -0.117249 -0.060862
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.5518 XY -0.0000 YY -22.4331
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.3637
|
||
|
|
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 -133.7967 XXXY -0.0000 XXYY -31.7905
|
||
|
|
XYYY -0.0000 YYYY -116.1815 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -32.5414 XYZZ -0.0000 YYZZ -29.8034
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.6330
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:40:052021TueMar212:40:052021\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\\\@
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Total job time: 2143.29s(wall), 2141.01s(cpu)
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Tue Mar 2 12:40:05 2021
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*************************************************************
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* *
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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*************************************************************
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