581 lines
29 KiB
Plaintext
581 lines
29 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp
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qchem AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/
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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 08:24:45 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem32315//
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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-LC-wPBE08
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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 = LC-wPBE08
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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 = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-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: wPBE + LR-HF Correlation: PBE
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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 -155.7902013305 1.19e-02
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2 -154.5334728728 7.75e-04
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3 -154.5558379715 3.71e-04
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4 -154.5609028606 9.45e-05
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5 -154.5613404825 1.03e-05
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6 -154.5613509738 3.51e-06
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7 -154.5613524096 1.17e-06
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8 -154.5613525756 2.75e-07
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9 -154.5613526034 4.16e-08
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10 -154.5613526031 8.83e-09
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11 -154.5613525976 2.56e-09
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12 -154.5613525975 1.20e-09
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13 -154.5613526079 2.01e-09
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14 -154.5613525762 8.83e-09
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15 -154.5613525868 7.62e-09
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16 -154.5613525978 1.81e-09
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17 -154.5613525809 5.58e-09
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18 -154.5613525959 2.18e-09
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19 -154.5613526146 2.24e-09
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20 -154.5613525986 9.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 197.57s wall 198.00s
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<S^2> = 2.007908074
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SCF energy in the final basis set = -154.5613525986
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Total energy in the final basis set = -154.5613525986
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.008531 0.000620
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2 0 20 0.004264 0.000690
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3 0 20 0.003553 0.002052
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4 2 18 0.000972 0.000291
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5 3 17 0.001566 0.001095
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6 6 14 0.002373 0.001048
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7 10 10 0.001234 0.000640
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8 12 8 0.000227 0.000103
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9 16 4 0.000048 0.000021
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10 18 2 0.000013 0.000005
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11 19 1 0.000008 0.000001
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12 20 0 0.000007 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.6671
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Total energy for state 1: -154.58586782 au
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<S**2> : 0.0189
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S( 2) --> S( 1) amplitude = 0.9840 alpha
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Excited state 2: excitation energy (eV) = 1.2296
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Total energy for state 2: -154.51616707 au
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<S**2> : 1.9843
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S( 1) --> S( 1) amplitude = 0.6112 alpha
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S( 2) --> V( 4) amplitude = 0.7414 alpha
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S( 2) --> V( 12) amplitude = -0.2498 alpha
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Excited state 3: excitation energy (eV) = 1.7474
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Total energy for state 3: -154.49713740 au
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<S**2> : 0.0443
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S( 1) --> S( 1) amplitude = 0.7758 alpha
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S( 2) --> V( 4) amplitude = -0.5875 alpha
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S( 2) --> V( 12) amplitude = 0.1864 alpha
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Excited state 4: excitation energy (eV) = 3.6808
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Total energy for state 4: -154.42608428 au
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<S**2> : 0.0312
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S( 1) --> V( 4) amplitude = 0.9346 alpha
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S( 1) --> V( 12) amplitude = -0.3189 alpha
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Excited state 5: excitation energy (eV) = 4.2707
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Total energy for state 5: -154.40440801 au
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<S**2> : 1.0173
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D( 13) --> S( 1) amplitude = 0.9791
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Excited state 6: excitation energy (eV) = 4.4139
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Total energy for state 6: -154.39914510 au
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<S**2> : 1.0116
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S( 2) --> S( 2) amplitude = 0.9180 alpha
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S( 2) --> V( 16) amplitude = -0.3742 alpha
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Excited state 7: excitation energy (eV) = 4.7591
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Total energy for state 7: -154.38645872 au
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<S**2> : 1.0107
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S( 2) --> V( 1) amplitude = 0.8144 alpha
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S( 2) --> V( 7) amplitude = 0.4599 alpha
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S( 2) --> V( 18) amplitude = 0.1681 alpha
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S( 2) --> V( 20) amplitude = -0.2449 alpha
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Excited state 8: excitation energy (eV) = 4.8676
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Total energy for state 8: -154.38247314 au
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<S**2> : 1.0135
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S( 2) --> V( 2) amplitude = 0.8812 alpha
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S( 2) --> V( 8) amplitude = 0.4047 alpha
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S( 2) --> V( 15) amplitude = -0.1596 alpha
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Excited state 9: excitation energy (eV) = 5.3533
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Total energy for state 9: -154.36462225 au
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<S**2> : 1.0113
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S( 2) --> V( 5) amplitude = 0.9906 alpha
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Excited state 10: excitation energy (eV) = 5.5469
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Total energy for state 10: -154.35750762 au
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<S**2> : 1.0084
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D( 10) --> S( 1) amplitude = -0.5485
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S( 2) --> V( 13) amplitude = 0.4654 alpha
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S( 2) --> V( 21) amplitude = 0.6701 alpha
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Excited state 11: excitation energy (eV) = 5.6085
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Total energy for state 11: -154.35524576 au
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<S**2> : 1.0118
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S( 2) --> V( 3) amplitude = 0.8899 alpha
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S( 2) --> V( 11) amplitude = -0.4112 alpha
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Excited state 12: excitation energy (eV) = 5.6340
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Total energy for state 12: -154.35430753 au
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<S**2> : 1.0111
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S( 2) --> S( 2) amplitude = 0.1601 alpha
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S( 2) --> V( 9) amplitude = 0.9000 alpha
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S( 2) --> V( 16) amplitude = 0.2172 alpha
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S( 2) --> V( 22) amplitude = 0.2747 alpha
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S( 2) --> V( 31) amplitude = 0.1644 alpha
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Excited state 13: excitation energy (eV) = 5.9269
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Total energy for state 13: -154.34354259 au
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<S**2> : 1.0115
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S( 2) --> V( 1) amplitude = -0.5062 alpha
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S( 2) --> V( 7) amplitude = 0.5353 alpha
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S( 2) --> V( 18) amplitude = 0.1602 alpha
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S( 2) --> V( 20) amplitude = -0.6054 alpha
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S( 2) --> V( 35) amplitude = 0.1677 alpha
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Excited state 14: excitation energy (eV) = 6.0278
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Total energy for state 14: -154.33983543 au
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<S**2> : 1.0127
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S( 2) --> V( 6) amplitude = 0.9757 alpha
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S( 2) --> V( 26) amplitude = -0.1795 alpha
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Excited state 15: excitation energy (eV) = 6.2206
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Total energy for state 15: -154.33274875 au
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<S**2> : 1.0259
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D( 12) --> S( 1) amplitude = 0.9771
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Excited state 16: excitation energy (eV) = 6.2466
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Total energy for state 16: -154.33179431 au
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<S**2> : 1.0208
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D( 11) --> S( 1) amplitude = 0.4754
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D( 13) --> V( 4) amplitude = -0.8195
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D( 13) --> V( 12) amplitude = 0.2813
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Excited state 17: excitation energy (eV) = 6.5206
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Total energy for state 17: -154.32172410 au
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<S**2> : 1.0085
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S( 2) --> V( 10) amplitude = 0.9794 alpha
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Excited state 18: excitation energy (eV) = 6.6203
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Total energy for state 18: -154.31805947 au
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<S**2> : 1.0118
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S( 2) --> V( 4) amplitude = 0.3186 alpha
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S( 2) --> V( 12) amplitude = 0.9328 alpha
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Excited state 19: excitation energy (eV) = 6.6685
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Total energy for state 19: -154.31628811 au
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<S**2> : 1.0125
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S( 2) --> V( 2) amplitude = -0.4264 alpha
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S( 2) --> V( 8) amplitude = 0.8396 alpha
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S( 2) --> V( 19) amplitude = -0.1615 alpha
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S( 2) --> V( 24) amplitude = 0.2470 alpha
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Excited state 20: excitation energy (eV) = 6.7746
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Total energy for state 20: -154.31238919 au
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<S**2> : 1.0168
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S( 1) --> S( 2) amplitude = 0.8865 alpha
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S( 1) --> V( 16) amplitude = -0.3739 alpha
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S( 2) --> V( 3) amplitude = -0.1788 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 693.58s
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System time 0.00s
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Wall time 711.65s
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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
|
|
-- Occupied --
|
|
-10.161 -10.161 -10.161 -10.160 -1.059 -0.853 -0.781 -0.670
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.667 -0.547 -0.532 -0.531 -0.448 -0.349 -0.261
|
|
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.030 0.035 0.036 0.048 0.092 0.100 0.106 0.107
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
|
|
0.109 0.112 0.113 0.115 0.128 0.137 0.137 0.139
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
|
|
0.156 0.164 0.204 0.211 0.217 0.241 0.260 0.266
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
|
0.272 0.290 0.298 0.311 0.320 0.325 0.328 0.328
|
|
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 3 B3g 11 Ag
|
|
0.335 0.346 0.366 0.378 0.379 0.385 0.389 0.415
|
|
4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
|
|
0.423 0.429 0.448 0.453 0.467 0.477 0.478 0.479
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
|
|
0.482 0.495 0.497 0.498 0.526 0.547 0.558 0.560
|
|
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g
|
|
0.575 0.583 0.619 0.626 0.667 0.689 0.699 0.711
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
|
0.711 0.719 0.721 0.733 0.761 0.793 0.809 0.828
|
|
14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.852 0.853 0.860 0.897 0.898 0.902 0.903 0.916
|
|
8 B1u 15 B1g 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u
|
|
0.923 0.930 0.973 0.976 0.977 0.991 1.002 1.010
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
1.020 1.065 1.065 1.067 1.079 1.092 1.111 1.129
|
|
17 B1g 19 B2u 21 Ag 19 B3u 10 B1u 7 Au 22 Ag 20 B2u
|
|
1.134 1.149 1.151 1.162 1.171 1.199 1.210 1.211
|
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
|
1.224 1.245 1.290 1.291 1.322 1.347 1.347 1.365
|
|
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u 21 B1g 24 Ag
|
|
1.374 1.397 1.421 1.464 1.480 1.480 1.482 1.510
|
|
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
|
1.519 1.596 1.618 1.623 1.642 1.654 1.705 1.716
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.722 1.735 1.757 1.783 1.792 1.794 1.832 1.854
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
|
1.864 1.878 1.897 1.899 1.931 1.965 1.991 1.998
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
2.010 2.062 2.066 2.132 2.141 2.162 2.226 2.253
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.257 2.291 2.315 2.331 2.479 2.564 2.598 2.716
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.794 2.821 2.856 2.871 2.936 2.955 2.979 3.004
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
3.022 3.023 3.049 3.114 3.130 3.131 3.152 3.244
|
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.261 3.301 3.313 3.323 3.346 3.346 3.373 3.374
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 33 B3u 36 Ag
|
|
3.403 3.416 3.448 3.496 3.541 3.556 3.581 3.589
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
|
|
3.591 3.647 3.663 3.677 3.693 3.732 3.764 3.772
|
|
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.818 3.840 3.853 3.856 3.880 3.892 3.956 3.958
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.972 3.998 4.015 4.059 4.110 4.117 4.146 4.164
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.246 4.286 4.360 4.369 4.388 4.399 4.414 4.419
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.455 4.577 4.643 4.672 4.711 4.821 4.835 4.845
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.854 4.861 4.934 4.951 4.966 5.033 5.149 5.238
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.262 5.313 5.436 5.454 5.485 5.501 5.586 5.783
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.843 5.850 5.944 6.136 6.165 6.488 6.688 6.701
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.392 14.111 16.287 16.704 16.736
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.154 -10.154 -10.154 -10.153 -1.035 -0.820 -0.752 -0.661
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.651 -0.525 -0.520 -0.439 -0.431
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.013 0.030 0.036 0.036 0.048 0.050 0.096 0.100
|
|
1 B2g 5 Ag 4 B3u 4 B2u 3 B1g 1 B3g 2 B1u 6 Ag
|
|
0.108 0.110 0.115 0.119 0.129 0.130 0.130 0.138
|
|
5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 6 B3u
|
|
0.139 0.139 0.164 0.207 0.220 0.223 0.233 0.246
|
|
6 B2u 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
|
|
0.265 0.271 0.277 0.291 0.301 0.314 0.327 0.327
|
|
6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
|
0.332 0.334 0.349 0.351 0.375 0.382 0.391 0.397
|
|
11 Ag 3 B3g 8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.406 0.418 0.425 0.430 0.459 0.464 0.479 0.480
|
|
3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag
|
|
0.488 0.489 0.491 0.501 0.501 0.503 0.541 0.549
|
|
4 Au 12 B2u 5 B1u 13 B3u 10 B1g 13 B2u 6 B1u 5 Au
|
|
0.565 0.573 0.586 0.588 0.621 0.628 0.670 0.691
|
|
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.703 0.714 0.717 0.723 0.734 0.753 0.769 0.796
|
|
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.826 0.853 0.861 0.867 0.874 0.904 0.906 0.907
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 18 Ag 17 B3u
|
|
0.909 0.920 0.933 0.936 0.983 0.990 0.991 1.003
|
|
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
|
|
1.018 1.023 1.029 1.069 1.076 1.077 1.085 1.104
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
|
1.115 1.132 1.135 1.154 1.159 1.181 1.189 1.208
|
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g
|
|
1.221 1.223 1.228 1.248 1.294 1.308 1.327 1.351
|
|
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
|
1.355 1.373 1.387 1.404 1.428 1.472 1.488 1.492
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
|
|
1.495 1.538 1.545 1.600 1.629 1.640 1.655 1.669
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.727 1.729 1.738 1.752 1.763 1.797 1.811 1.816
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.844 1.858 1.885 1.897 1.903 1.914 1.940 1.978
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
2.005 2.010 2.023 2.070 2.084 2.139 2.155 2.169
|
|
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.246 2.262 2.286 2.293 2.325 2.341 2.503 2.595
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.613 2.723 2.803 2.838 2.867 2.907 2.951 2.978
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
3.016 3.028 3.032 3.039 3.085 3.136 3.138 3.150
|
|
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.170 3.270 3.275 3.318 3.330 3.345 3.354 3.370
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.384 3.394 3.431 3.439 3.471 3.518 3.556 3.567
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.599 3.603 3.614 3.668 3.689 3.700 3.722 3.746
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.777 3.784 3.832 3.864 3.867 3.874 3.899 3.926
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.962 3.965 3.997 4.018 4.019 4.064 4.130 4.144
|
|
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
|
4.171 4.175 4.263 4.293 4.374 4.380 4.397 4.423
|
|
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
|
4.431 4.432 4.463 4.585 4.648 4.693 4.716 4.825
|
|
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.841 4.858 4.858 4.876 4.936 4.952 4.990 5.038
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.154 5.243 5.279 5.328 5.447 5.460 5.488 5.507
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.592 5.787 5.851 5.854 5.963 6.142 6.167 6.493
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.692 6.708 7.397 14.123 16.297 16.714 16.747
|
|
45 B2u 44 B1g 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 -0.479738 0.517893
|
|
2 C -0.479738 0.517893
|
|
3 C -0.479738 0.517893
|
|
4 C -0.479738 0.517893
|
|
5 H 0.479738 -0.017893
|
|
6 H 0.479738 -0.017893
|
|
7 H 0.479738 -0.017893
|
|
8 H 0.479738 -0.017893
|
|
--------------------------------------------------------
|
|
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 -20.3609 XY 0.0000 YY -22.2403
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.0586
|
|
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 -132.0663 XXXY 0.0000 XXYY -31.2328
|
|
XYYY 0.0000 YYYY -114.4444 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -31.9220 XYZZ 0.0000 YYZZ -29.0749
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -33.4147
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar208:39:552021TueMar208:39:552021\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: 910.72s(wall), 891.66s(cpu)
|
|
Tue Mar 2 08:39:55 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|