637 lines
35 KiB
Plaintext
637 lines
35 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
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qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/
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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 Thu Jan 28 13:58:53 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem31785//
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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 -1.47868321 -1.27004715 0.00000000
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C 1.47868321 -1.27004715 0.00000000
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C -1.47868321 1.27004715 0.00000000
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C 1.47868321 1.27004715 0.00000000
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H -2.91448237 -2.70994518 -0.00000000
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H 2.91448237 -2.70994518 0.00000000
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H -2.91448237 2.70994518 0.00000000
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H 2.91448237 2.70994518 -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-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 10
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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SCF_GUESS = CORE
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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 1.4786832100 1.2700471500 -0.0000000000
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2 C -1.4786832100 1.2700471500 0.0000000000
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3 C 1.4786832100 -1.2700471500 -0.0000000000
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4 C -1.4786832100 -1.2700471500 0.0000000000
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5 H 2.9144823700 2.7099451800 -0.0000000000
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6 H -2.9144823700 2.7099451800 0.0000000000
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7 H 2.9144823700 -2.7099451800 -0.0000000000
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8 H -2.9144823700 -2.7099451800 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 = 52.30311973 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVQZ
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There are 136 shells and 504 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 2.957366
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C ( 3) 2.540094 3.898473
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C ( 4) 3.898473 2.540094 2.957366
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H ( 5) 2.033427 4.623117 4.231059 5.927921
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H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
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H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
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H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
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H ( 7)
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H ( 8) 5.828965
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A cutoff of 1.0D-12 yielded 7720 shell pairs
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There are 105568 function pairs ( 171016 Cartesian)
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Smallest overlap matrix eigenvalue = 3.74E-05
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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 = 0.0000000080 hartrees
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Guess MOs from core Hamiltonian diagonalization
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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 -125.8553427316 1.91e-02
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2 -129.6801735928 5.26e-03
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3 -145.4875783591 5.93e-03
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4 -150.2632443811 3.13e-03
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5 -152.6962619099 1.26e-03
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6 -153.3152433276 3.09e-04
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7 -153.3587085779 1.23e-04
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8 -153.3757279597 8.18e-05
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9 -153.3857196038 7.06e-05
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10 -153.3967043428 5.13e-05
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11 -153.4042171953 2.23e-05
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12 -153.4044349719 5.97e-06
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13 -153.4045037489 1.67e-06
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14 -153.4045068887 6.87e-07
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15 -153.4045075264 4.77e-07
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16 -153.4045077884 3.41e-07
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17 -153.4045079999 6.32e-08
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18 -153.4045080067 3.99e-08
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19 -153.4045080096 1.41e-08
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20 -153.4045080099 2.87e-09
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21 -153.4045080100 9.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1609.16s wall 1611.00s
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<S^2> = 4.289909747
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SCF energy in the final basis set = -153.4045080100
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Total energy in the final basis set = -153.4045080100
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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 10 0.002987 0.000374
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2 0 10 0.001305 0.000211
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3 0 10 0.000504 0.000085
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4 0 10 0.000471 0.000284
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5 1 9 0.001138 0.000738
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6 1 9 0.000310 0.000233
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7 4 6 0.000518 0.000401
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8 6 4 0.000326 0.000271
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9 8 2 0.000107 0.000090
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10 8 2 0.000029 0.000021
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11 8 2 0.000009 0.000006
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12 9 1 0.000004 0.000001
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13 10 0 0.000003 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 0.4947
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Total energy for state 1: -153.38632652 au
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<S**2> : 3.1165
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D( 10) --> V( 6) amplitude = -0.2559
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D( 12) --> S( 2) amplitude = -0.3371
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S( 2) --> S( 1) amplitude = 0.8921 alpha
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Excited state 2: excitation energy (eV) = 0.9143
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Total energy for state 2: -153.37090983 au
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<S**2> : 4.0490
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D( 13) --> V( 6) amplitude = 0.1648
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S( 1) --> S( 1) amplitude = 0.9732 alpha
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Excited state 3: excitation energy (eV) = 1.1326
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Total energy for state 3: -153.36288454 au
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<S**2> : 3.6815
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D( 9) --> V( 6) amplitude = -0.1659
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D( 13) --> S( 1) amplitude = 0.9524
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S( 1) --> V( 6) amplitude = 0.1634 alpha
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Excited state 4: excitation energy (eV) = 1.2153
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Total energy for state 4: -153.35984649 au
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<S**2> : 3.0954
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D( 12) --> S( 1) amplitude = 0.8007
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S( 2) --> S( 2) amplitude = -0.5758 alpha
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Excited state 5: excitation energy (eV) = 1.3062
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Total energy for state 5: -153.35650563 au
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<S**2> : 2.4459
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D( 10) --> V( 4) amplitude = -0.3664
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D( 12) --> V( 7) amplitude = -0.3306
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S( 2) --> V( 1) amplitude = 0.8484 alpha
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Excited state 6: excitation energy (eV) = 1.4204
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Total energy for state 6: -153.35230752 au
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<S**2> : 5.6250
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D( 10) --> V( 1) amplitude = -0.5872
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D( 12) --> V( 3) amplitude = 0.5650
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S( 2) --> V( 4) amplitude = 0.5517 alpha
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Excited state 7: excitation energy (eV) = 1.4702
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Total energy for state 7: -153.35047887 au
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<S**2> : 2.5212
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D( 10) --> V( 3) amplitude = -0.4844
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D( 12) --> V( 1) amplitude = 0.7336
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S( 2) --> V( 7) amplitude = -0.4357 alpha
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Excited state 8: excitation energy (eV) = 1.7247
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Total energy for state 8: -153.34112552 au
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<S**2> : 2.4639
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D( 10) --> V( 7) amplitude = 0.3936
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D( 12) --> V( 4) amplitude = 0.4755
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S( 2) --> V( 3) amplitude = 0.7693 alpha
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Excited state 9: excitation energy (eV) = 1.7945
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Total energy for state 9: -153.33856212 au
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<S**2> : 3.9631
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D( 13) --> V( 2) amplitude = 0.1835
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S( 1) --> S( 2) amplitude = 0.9598 alpha
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Excited state 10: excitation energy (eV) = 1.7996
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Total energy for state 10: -153.33837220 au
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<S**2> : 2.9084
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D( 10) --> V( 2) amplitude = -0.3640
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D( 12) --> S( 1) amplitude = 0.5086
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D( 12) --> V( 5) amplitude = -0.2453
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S( 2) --> S( 2) amplitude = 0.7050 alpha
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S( 2) --> V( 8) amplitude = 0.1726 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 11052.80s
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System time 0.00s
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Wall time 11067.78s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296
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3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g
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-- Virtual --
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-0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023
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1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
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-0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070
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5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
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0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129
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7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
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0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194
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8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
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0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246
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10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au
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0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270
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10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u
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0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349
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13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g
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0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419
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5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
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0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532
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14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
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0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586
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16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
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0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624
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18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag
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0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687
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9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
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0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729
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9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u
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0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770
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21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u
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0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827
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|
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
|
|
0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893
|
|
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
|
|
0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981
|
|
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
|
|
1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106
|
|
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
|
|
1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219
|
|
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
|
|
1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379
|
|
30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u
|
|
1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486
|
|
15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au
|
|
1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549
|
|
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
|
|
1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708
|
|
32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u
|
|
1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842
|
|
17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
|
|
1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883
|
|
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u
|
|
1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938
|
|
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
|
|
1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012
|
|
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
|
|
2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099
|
|
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
|
|
2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153
|
|
20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u
|
|
2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197
|
|
23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u
|
|
2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252
|
|
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
|
|
2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309
|
|
44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag
|
|
2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381
|
|
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
|
|
2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448
|
|
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
|
|
2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509
|
|
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
|
|
2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668
|
|
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
|
|
2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765
|
|
29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g
|
|
2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944
|
|
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
|
|
2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087
|
|
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g
|
|
3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357
|
|
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
|
|
3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392
|
|
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
|
|
5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666
|
|
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
|
|
5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750
|
|
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
|
|
5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815
|
|
34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u
|
|
5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896
|
|
60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g
|
|
5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016
|
|
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
|
|
6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135
|
|
61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u
|
|
6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192
|
|
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g
|
|
6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247
|
|
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
|
|
6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310
|
|
40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
|
|
6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408
|
|
65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u
|
|
6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426
|
|
68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g
|
|
6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507
|
|
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u
|
|
6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599
|
|
42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
|
|
6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717
|
|
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g
|
|
6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017
|
|
72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
|
|
7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946
|
|
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
|
|
7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241
|
|
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
|
|
8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392
|
|
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
|
|
8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511
|
|
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
|
|
8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494
|
|
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
|
|
20.605
|
|
80 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565
|
|
1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.397 -0.387 -0.376 -0.361 -0.267
|
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
|
-- Virtual --
|
|
-0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027
|
|
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g
|
|
-0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067
|
|
1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
|
|
0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110
|
|
2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
|
|
0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186
|
|
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
|
|
0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235
|
|
3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u
|
|
0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262
|
|
11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g
|
|
0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351
|
|
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u
|
|
0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408
|
|
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
|
|
0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503
|
|
14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g
|
|
0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582
|
|
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au
|
|
0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621
|
|
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g
|
|
0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672
|
|
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
|
|
0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716
|
|
22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g
|
|
0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761
|
|
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g
|
|
0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820
|
|
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u
|
|
0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887
|
|
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
|
|
0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963
|
|
22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u
|
|
0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049
|
|
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g
|
|
1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204
|
|
27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag
|
|
1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370
|
|
27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u
|
|
1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479
|
|
14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u
|
|
1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541
|
|
30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u
|
|
1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636
|
|
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u
|
|
1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817
|
|
17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u
|
|
1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875
|
|
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u
|
|
1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933
|
|
36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u
|
|
1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000
|
|
38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g
|
|
2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104
|
|
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
|
|
2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156
|
|
21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g
|
|
2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193
|
|
24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u
|
|
2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248
|
|
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u
|
|
2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303
|
|
40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u
|
|
2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353
|
|
47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u
|
|
2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422
|
|
25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u
|
|
2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495
|
|
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u
|
|
2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578
|
|
47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g
|
|
2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720
|
|
28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au
|
|
2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904
|
|
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g
|
|
2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089
|
|
52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u
|
|
3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232
|
|
53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u
|
|
3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404
|
|
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
|
|
5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659
|
|
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
|
|
5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753
|
|
32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g
|
|
5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851
|
|
58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u
|
|
5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903
|
|
33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
|
|
5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008
|
|
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
|
|
6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157
|
|
61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g
|
|
6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237
|
|
62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
|
|
6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277
|
|
37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag
|
|
6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322
|
|
38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u
|
|
6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351
|
|
65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g
|
|
6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410
|
|
41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
|
|
6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461
|
|
67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
|
|
6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533
|
|
67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g
|
|
6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667
|
|
70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
|
|
6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985
|
|
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
|
|
7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744
|
|
73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
|
|
7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114
|
|
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
|
|
8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210
|
|
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
|
|
8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371
|
|
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
|
|
8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241
|
|
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
|
|
20.368 20.517 20.628
|
|
80 B2u 80 B3u 80 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.048898 1.210424
|
|
2 C -0.048898 1.210424
|
|
3 C -0.048898 1.210424
|
|
4 C -0.048898 1.210424
|
|
5 H 0.048898 -0.710424
|
|
6 H 0.048898 -0.710424
|
|
7 H 0.048898 -0.710424
|
|
8 H 0.048898 -0.710424
|
|
--------------------------------------------------------
|
|
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 -26.2163 XY 0.0000 YY -27.2843
|
|
XZ 0.0000 YZ 0.0000 ZZ -32.1712
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX -0.0000 XXY -0.0000 XYY -0.0000
|
|
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
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|
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ 0.0000
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|
Hexadecapole Moments (Debye-Ang^3)
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|
XXXX -600.9897 XXXY 0.0000 XXYY -139.4722
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|
XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000
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|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995
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|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872
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|
-----------------------------------------------------------------
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Archival summary:
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1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
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Total job time: 12681.83s(wall), 12664.59s(cpu)
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Thu Jan 28 17:30:15 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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