567 lines
28 KiB
Plaintext
567 lines
28 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp
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qchem AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp_7700.0 /mnt/beegfs/tmpdir/qchem7700/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_cam_b3lyp_avtz.inp_7700.0 /mnt/beegfs/tmpdir/qchem7700/
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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 Wed Jan 27 16:39:47 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem7700//
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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-CAM-B3LYP
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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 = CAM-B3LYP
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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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
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Correlation: 0.1900 VWN5 + 0.8100 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 -155.6166111169 1.20e-02
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2 -154.5514521805 1.04e-03
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3 -154.5666778041 8.70e-04
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4 -154.5956457903 6.55e-05
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5 -154.5958449771 1.25e-05
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6 -154.5958530147 3.22e-06
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7 -154.5958541530 8.54e-07
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8 -154.5958542287 1.90e-07
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9 -154.5958542440 2.70e-08
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10 -154.5958542367 6.14e-09
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11 -154.5958542223 2.12e-09
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12 -154.5958542261 1.48e-09
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13 -154.5958542436 4.49e-09
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14 -154.5958542308 6.45e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 168.07s wall 169.00s
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<S^2> = 2.005835754
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SCF energy in the final basis set = -154.5958542308
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Total energy in the final basis set = -154.5958542308
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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 0.006535 0.000522
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2 0 20 0.001790 0.000353
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3 0 20 0.000870 0.000334
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4 4 16 0.001812 0.001291
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5 9 11 0.000352 0.000143
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6 12 8 0.000649 0.000493
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7 13 7 0.000334 0.000213
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8 18 2 0.000061 0.000039
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9 18 2 0.000016 0.000008
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10 19 1 0.000006 0.000001
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11 20 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) = -0.8469
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Total energy for state 1: -154.62697729 au
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<S**2> : 0.0145
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S( 2) --> S( 1) amplitude = 0.9909 alpha
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Excited state 2: excitation energy (eV) = 0.8956
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Total energy for state 2: -154.56294235 au
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<S**2> : 1.9899
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S( 1) --> S( 1) amplitude = -0.6327 alpha
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S( 2) --> S( 2) amplitude = 0.7556 alpha
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Excited state 3: excitation energy (eV) = 1.4713
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Total energy for state 3: -154.54178579 au
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<S**2> : 0.0326
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S( 1) --> S( 1) amplitude = 0.7673 alpha
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S( 2) --> S( 2) amplitude = 0.6281 alpha
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Excited state 4: excitation energy (eV) = 3.2910
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Total energy for state 4: -154.47491367 au
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<S**2> : 0.0235
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S( 1) --> S( 2) amplitude = 0.9745 alpha
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S( 1) --> V( 11) amplitude = 0.1829 alpha
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Excited state 5: excitation energy (eV) = 3.5948
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Total energy for state 5: -154.46374941 au
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<S**2> : 1.0076
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S( 2) --> V( 1) amplitude = 0.9633 alpha
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S( 2) --> V( 14) amplitude = -0.2530 alpha
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Excited state 6: excitation energy (eV) = 3.9312
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Total energy for state 6: -154.45138368 au
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<S**2> : 1.0072
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S( 2) --> V( 2) amplitude = 0.9022 alpha
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S( 2) --> V( 7) amplitude = 0.3636 alpha
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S( 2) --> V( 18) amplitude = 0.1597 alpha
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Excited state 7: excitation energy (eV) = 4.0327
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Total energy for state 7: -154.44765635 au
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<S**2> : 1.0085
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S( 2) --> V( 3) amplitude = 0.9402 alpha
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S( 2) --> V( 9) amplitude = 0.3065 alpha
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Excited state 8: excitation energy (eV) = 4.0998
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Total energy for state 8: -154.44518784 au
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<S**2> : 1.0124
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D( 13) --> S( 1) amplitude = -0.9831
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Excited state 9: excitation energy (eV) = 4.6162
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Total energy for state 9: -154.42621243 au
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<S**2> : 1.0069
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S( 2) --> V( 5) amplitude = 0.9959 alpha
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Excited state 10: excitation energy (eV) = 4.7222
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Total energy for state 10: -154.42231817 au
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<S**2> : 1.0077
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S( 2) --> V( 4) amplitude = 0.9323 alpha
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S( 2) --> V( 13) amplitude = -0.3355 alpha
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|
|
Excited state 11: excitation energy (eV) = 4.9465
|
||
|
|
Total energy for state 11: -154.41407308 au
|
||
|
|
<S**2> : 1.0072
|
||
|
|
S( 2) --> V( 6) amplitude = 0.2002 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.9419 alpha
|
||
|
|
S( 2) --> V( 22) amplitude = 0.1784 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 4.9790
|
||
|
|
Total energy for state 12: -154.41288047 au
|
||
|
|
<S**2> : 1.0063
|
||
|
|
D( 11) --> S( 1) amplitude = 0.4836
|
||
|
|
S( 2) --> V( 12) amplitude = 0.6551 alpha
|
||
|
|
S( 2) --> V( 19) amplitude = 0.5683 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.2162
|
||
|
|
Total energy for state 13: -154.40416269 au
|
||
|
|
<S**2> : 1.0081
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9691 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = -0.2032 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.3050
|
||
|
|
Total energy for state 14: -154.40089909 au
|
||
|
|
<S**2> : 1.0074
|
||
|
|
S( 2) --> V( 2) amplitude = -0.3681 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.7689 alpha
|
||
|
|
S( 2) --> V( 15) amplitude = 0.1895 alpha
|
||
|
|
S( 2) --> V( 18) amplitude = 0.4153 alpha
|
||
|
|
S( 2) --> V( 20) amplitude = 0.2254 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 5.7258
|
||
|
|
Total energy for state 15: -154.38543513 au
|
||
|
|
<S**2> : 1.0047
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9904 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 5.8107
|
||
|
|
Total energy for state 16: -154.38231458 au
|
||
|
|
<S**2> : 1.0102
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9485 alpha
|
||
|
|
S( 1) --> V( 14) amplitude = -0.2566 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 5.8533
|
||
|
|
Total energy for state 17: -154.38075043 au
|
||
|
|
<S**2> : 1.0062
|
||
|
|
S( 2) --> S( 2) amplitude = -0.1802 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = 0.9760 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 5.8586
|
||
|
|
Total energy for state 18: -154.38055327 au
|
||
|
|
<S**2> : 1.0079
|
||
|
|
S( 2) --> V( 3) amplitude = -0.3110 alpha
|
||
|
|
S( 2) --> V( 9) amplitude = 0.9210 alpha
|
||
|
|
S( 2) --> V( 23) amplitude = -0.1750 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 5.9687
|
||
|
|
Total energy for state 19: -154.37650763 au
|
||
|
|
<S**2> : 1.0170
|
||
|
|
D( 12) --> S( 1) amplitude = -0.9880
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 5.9833
|
||
|
|
Total energy for state 20: -154.37597058 au
|
||
|
|
<S**2> : 1.0148
|
||
|
|
D( 10) --> S( 1) amplitude = -0.3854
|
||
|
|
D( 13) --> S( 2) amplitude = 0.8985
|
||
|
|
D( 13) --> V( 11) amplitude = 0.1690
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 1324.96s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 1342.21s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.271 -10.271 -10.270 -10.270 -0.970 -0.771 -0.699 -0.598
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207
|
||
|
|
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.014 0.022 0.024 0.039 0.067 0.074 0.079 0.084
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
|
||
|
|
0.087 0.090 0.093 0.096 0.105 0.110 0.116 0.118
|
||
|
|
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
|
||
|
|
0.135 0.152 0.169 0.180 0.192 0.204 0.227 0.228
|
||
|
|
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.235 0.251 0.269 0.270 0.284 0.284 0.289 0.290
|
||
|
|
3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 11 Ag 4 B1u
|
||
|
|
0.292 0.301 0.325 0.339 0.341 0.345 0.348 0.383
|
||
|
|
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
|
||
|
|
0.384 0.395 0.407 0.414 0.426 0.427 0.440 0.441
|
||
|
|
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag
|
||
|
|
0.449 0.453 0.459 0.461 0.482 0.507 0.514 0.518
|
||
|
|
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
|
||
|
|
0.530 0.546 0.575 0.591 0.616 0.639 0.656 0.666
|
||
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
|
||
|
|
0.670 0.671 0.672 0.682 0.710 0.741 0.757 0.783
|
||
|
|
6 B2g 15 B3u 14 B1g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||
|
|
0.795 0.801 0.803 0.845 0.848 0.849 0.849 0.863
|
||
|
|
15 B1g 8 B1u 16 B2u 7 B3g 18 Ag 7 B2g 17 B3u 17 B2u
|
||
|
|
0.865 0.876 0.917 0.923 0.926 0.938 0.954 0.960
|
||
|
|
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
||
|
|
0.969 1.007 1.009 1.009 1.019 1.034 1.054 1.074
|
||
|
|
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g
|
||
|
|
1.074 1.094 1.094 1.108 1.117 1.138 1.150 1.151
|
||
|
|
20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
||
|
|
1.168 1.189 1.231 1.232 1.265 1.287 1.290 1.306
|
||
|
|
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u 21 B1g 24 Ag
|
||
|
|
1.317 1.339 1.361 1.407 1.421 1.422 1.426 1.451
|
||
|
|
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
||
|
|
1.460 1.538 1.558 1.565 1.588 1.595 1.645 1.656
|
||
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
||
|
|
1.663 1.675 1.698 1.722 1.731 1.735 1.773 1.791
|
||
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
||
|
|
1.807 1.821 1.835 1.843 1.872 1.908 1.931 1.935
|
||
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
||
|
|
1.947 1.998 2.006 2.071 2.081 2.100 2.167 2.191
|
||
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
||
|
|
2.199 2.229 2.253 2.269 2.413 2.500 2.534 2.655
|
||
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
||
|
|
2.733 2.758 2.796 2.808 2.873 2.898 2.917 2.945
|
||
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||
|
|
2.959 2.962 2.988 3.056 3.068 3.071 3.092 3.185
|
||
|
|
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||
|
|
3.200 3.245 3.255 3.264 3.281 3.288 3.316 3.317
|
||
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||
|
|
3.345 3.357 3.394 3.443 3.483 3.495 3.522 3.531
|
||
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
|
||
|
|
3.533 3.593 3.602 3.618 3.635 3.675 3.710 3.713
|
||
|
|
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
||
|
|
3.757 3.787 3.794 3.798 3.822 3.836 3.897 3.899
|
||
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
||
|
|
3.914 3.943 3.958 4.002 4.052 4.062 4.092 4.105
|
||
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
||
|
|
4.190 4.229 4.303 4.310 4.330 4.347 4.361 4.364
|
||
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
||
|
|
4.399 4.521 4.587 4.617 4.655 4.765 4.779 4.791
|
||
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||
|
|
4.798 4.805 4.877 4.894 4.913 4.976 5.087 5.181
|
||
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
||
|
|
5.208 5.259 5.381 5.398 5.429 5.443 5.528 5.725
|
||
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||
|
|
5.784 5.794 5.892 6.080 6.106 6.431 6.631 6.649
|
||
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||
|
|
7.336 14.117 16.304 16.721 16.755
|
||
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.264 -10.264 -10.263 -10.263 -0.947 -0.743 -0.674 -0.590
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.580 -0.464 -0.456 -0.381 -0.381
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.064 0.001 0.013 0.022 0.023 0.038 0.067 0.077
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.085 0.086 0.089 0.096 0.104 0.106 0.106 0.110
|
||
|
|
5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 1 Au 4 B1g 8 Ag
|
||
|
|
0.115 0.117 0.150 0.177 0.179 0.180 0.191 0.206
|
||
|
|
6 B3u 6 B2u 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag
|
||
|
|
0.231 0.232 0.236 0.250 0.268 0.272 0.285 0.288
|
||
|
|
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
|
||
|
|
0.290 0.296 0.297 0.303 0.331 0.342 0.345 0.351
|
||
|
|
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
|
||
|
|
0.360 0.383 0.384 0.394 0.416 0.419 0.435 0.437
|
||
|
|
3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u
|
||
|
|
0.440 0.444 0.450 0.459 0.461 0.461 0.492 0.504
|
||
|
|
14 Ag 12 B2u 4 Au 10 B1g 13 B3u 13 B2u 6 B1u 5 Au
|
||
|
|
0.521 0.521 0.536 0.546 0.575 0.590 0.616 0.640
|
||
|
|
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
||
|
|
0.656 0.667 0.672 0.674 0.678 0.695 0.715 0.742
|
||
|
|
16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u
|
||
|
|
0.770 0.798 0.801 0.807 0.817 0.848 0.850 0.852
|
||
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
||
|
|
0.853 0.864 0.872 0.880 0.922 0.933 0.936 0.945
|
||
|
|
18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g
|
||
|
|
0.963 0.967 0.974 1.009 1.014 1.016 1.021 1.042
|
||
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
||
|
|
1.056 1.074 1.076 1.096 1.098 1.123 1.131 1.144
|
||
|
|
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g
|
||
|
|
1.157 1.158 1.169 1.189 1.233 1.244 1.268 1.291
|
||
|
|
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
|
||
|
|
1.292 1.312 1.326 1.344 1.365 1.412 1.427 1.428
|
||
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
|
||
|
|
1.436 1.473 1.481 1.540 1.565 1.577 1.596 1.605
|
||
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||
|
|
1.661 1.665 1.674 1.687 1.702 1.731 1.747 1.750
|
||
|
|
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
||
|
|
1.782 1.794 1.824 1.836 1.840 1.852 1.879 1.917
|
||
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
||
|
|
1.942 1.945 1.955 2.005 2.020 2.076 2.091 2.105
|
||
|
|
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
||
|
|
2.183 2.198 2.224 2.230 2.260 2.276 2.434 2.527
|
||
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
||
|
|
2.546 2.660 2.740 2.772 2.804 2.840 2.886 2.918
|
||
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
||
|
|
2.950 2.966 2.967 2.976 3.021 3.073 3.075 3.088
|
||
|
|
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
|
||
|
|
3.107 3.208 3.212 3.258 3.272 3.284 3.287 3.309
|
||
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||
|
|
3.324 3.334 3.369 3.378 3.414 3.461 3.496 3.505
|
||
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||
|
|
3.537 3.541 3.554 3.611 3.624 3.638 3.660 3.686
|
||
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
||
|
|
3.720 3.723 3.769 3.804 3.810 3.812 3.839 3.866
|
||
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
||
|
|
3.902 3.905 3.937 3.960 3.961 4.007 4.074 4.081
|
||
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||
|
|
4.114 4.114 4.205 4.234 4.316 4.319 4.337 4.367
|
||
|
|
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
||
|
|
4.374 4.376 4.406 4.528 4.591 4.635 4.659 4.767
|
||
|
|
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
||
|
|
4.784 4.800 4.801 4.819 4.878 4.894 4.934 4.980
|
||
|
|
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||
|
|
5.091 5.185 5.223 5.272 5.390 5.403 5.432 5.448
|
||
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||
|
|
5.532 5.728 5.790 5.798 5.910 6.085 6.108 6.435
|
||
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||
|
|
6.634 6.655 7.340 14.127 16.313 16.731 16.766
|
||
|
|
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 -0.459376 0.528303
|
||
|
|
2 C -0.459376 0.528303
|
||
|
|
3 C -0.459376 0.528303
|
||
|
|
4 C -0.459376 0.528303
|
||
|
|
5 H 0.459376 -0.028303
|
||
|
|
6 H 0.459376 -0.028303
|
||
|
|
7 H 0.459376 -0.028303
|
||
|
|
8 H 0.459376 -0.028303
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.0345 XY 0.0000 YY -22.8673
|
||
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.4284
|
||
|
|
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 -136.9296 XXXY 0.0000 XXYY -33.7285
|
||
|
|
XYYY 0.0000 YYYY -118.9484 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -33.1756 XYZZ 0.0000 YYZZ -30.4371
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6961
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2717:04:592021WedJan2717:04:592021\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: 1512.07s(wall), 1493.64s(cpu)
|
||
|
|
Wed Jan 27 17:04:59 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
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|
*************************************************************
|
||
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