481 lines
25 KiB
Plaintext
481 lines
25 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_BLYP_avtz.inp
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qchem CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/
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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 Fri Mar 19 15:57:22 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem13416//
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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-BLYP
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = BLYP
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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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 = 3.12E-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 = 0.0000000023 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: B88 Correlation: 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 -155.2955466501 1.18e-02
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2 -154.5176689831 1.80e-03
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3 -154.3195837676 2.82e-03
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4 -154.6546880649 1.57e-04
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5 -154.6556087621 3.45e-05
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6 -154.6556514349 5.47e-06
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7 -154.6556529845 9.23e-07
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8 -154.6556530279 1.89e-07
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9 -154.6556530097 3.41e-08
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10 -154.6556530299 4.74e-09
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11 -154.6556530117 1.47e-09
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12 -154.6556530163 8.93e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 38.81s wall 39.00s
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<S^2> = 2.003905564
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SCF energy in the final basis set = -154.6556530163
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Total energy in the final basis set = -154.6556530163
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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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NRoots was altered as: 8 --> 10
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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 10 0 0.000000 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 1.3201
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Total energy for state 1: -154.60713863 au
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<S**2> : 0.0087
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S( 1) --> S( 2) amplitude = 1.0000 alpha
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Excited state 2: excitation energy (eV) = 1.3201
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Total energy for state 2: -154.60713863 au
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<S**2> : 1.0039
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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Excited state 3: excitation energy (eV) = 1.3201
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Total energy for state 3: -154.60713863 au
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<S**2> : 1.0039
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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Excited state 4: excitation energy (eV) = 1.3201
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Total energy for state 4: -154.60713863 au
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<S**2> : 0.0087
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 3.8817
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Total energy for state 5: -154.51300351 au
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<S**2> : 1.0039
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S( 1) --> V( 1) amplitude = 1.0000 alpha
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Excited state 6: excitation energy (eV) = 3.8817
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Total energy for state 6: -154.51300351 au
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<S**2> : 1.0039
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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Excited state 7: excitation energy (eV) = 4.2214
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Total energy for state 7: -154.50052019 au
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<S**2> : 1.0039
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S( 1) --> V( 3) amplitude = 1.0000 alpha
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Excited state 8: excitation energy (eV) = 4.2214
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Total energy for state 8: -154.50052019 au
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<S**2> : 1.0039
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 9: excitation energy (eV) = 4.2214
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Total energy for state 9: -154.50052019 au
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<S**2> : 1.0039
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S( 1) --> V( 2) amplitude = 1.0000 alpha
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Excited state 10: excitation energy (eV) = 4.2214
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Total energy for state 10: -154.50052019 au
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<S**2> : 1.0039
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 0.28s
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System time 0.00s
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Wall time 0.65s
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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
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-- Occupied --
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-9.928 -9.928 -9.928 -9.927 -0.804 -0.580 -0.580 -0.469
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.463 -0.352 -0.343 -0.320 -0.320 -0.154 -0.154
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2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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-0.012 0.000 0.000 0.016 0.020 0.033 0.047 0.052
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4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g
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0.062 0.062 0.067 0.067 0.075 0.080 0.089 0.089
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5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.106 0.134 0.151 0.151 0.154 0.157 0.157 0.187
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.191 0.209 0.225 0.225 0.235 0.236 0.240 0.243
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3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 2 A2g 8 A1g
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|
|
0.244 0.244 0.293 0.296 0.296 0.296 0.306 0.306
|
||
|
|
3 Eg 3 Eg 3 B2u 4 Eg 4 Eg 9 A1g 10 Eu 10 Eu
|
||
|
|
0.332 0.359 0.359 0.362 0.363 0.376 0.376 0.379
|
||
|
|
10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g
|
||
|
|
0.397 0.410 0.413 0.413 0.423 0.459 0.464 0.464
|
||
|
|
4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg
|
||
|
|
0.466 0.503 0.541 0.541 0.549 0.550 0.603 0.603
|
||
|
|
8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g 15 Eu 15 Eu
|
||
|
|
0.604 0.611 0.611 0.613 0.639 0.684 0.698 0.698
|
||
|
|
5 B2g 6 Eg 6 Eg 10 B1g 12 A1g 5 B2u 16 Eu 16 Eu
|
||
|
|
0.707 0.716 0.721 0.765 0.773 0.773 0.776 0.788
|
||
|
|
2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
|
||
|
|
0.788 0.815 0.816 0.844 0.855 0.855 0.886 0.886
|
||
|
|
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
|
||
|
|
0.900 0.929 0.929 0.939 0.955 0.964 0.974 1.003
|
||
|
|
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
|
||
|
|
1.013 1.013 1.016 1.028 1.028 1.056 1.071 1.071
|
||
|
|
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
|
||
|
|
1.111 1.111 1.139 1.158 1.168 1.217 1.228 1.228
|
||
|
|
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
|
||
|
|
1.234 1.239 1.309 1.309 1.319 1.338 1.344 1.355
|
||
|
|
7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
|
||
|
|
1.355 1.438 1.474 1.479 1.479 1.490 1.551 1.566
|
||
|
|
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
|
||
|
|
1.566 1.595 1.612 1.612 1.612 1.641 1.702 1.715
|
||
|
|
25 Eu 9 B2g 10 A2u 12 Eg 12 Eg 8 A2g 16 B1g 13 Eg
|
||
|
|
1.715 1.720 1.720 1.745 1.801 1.814 1.814 1.840
|
||
|
|
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
|
||
|
|
1.855 1.897 1.950 1.950 1.987 1.987 2.073 2.104
|
||
|
|
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
|
||
|
|
2.117 2.117 2.123 2.276 2.318 2.374 2.378 2.540
|
||
|
|
29 Eu 29 Eu 9 A2g 20 A1g 19 B1g 11 A2u 10 A2g 30 Eu
|
||
|
|
2.540 2.591 2.615 2.725 2.725 2.747 2.761 2.824
|
||
|
|
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
||
|
|
2.830 2.849 2.853 2.885 2.885 2.970 2.999 2.999
|
||
|
|
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
||
|
|
3.095 3.095 3.130 3.152 3.163 3.173 3.173 3.176
|
||
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
|
||
|
|
3.210 3.224 3.224 3.332 3.370 3.370 3.400 3.405
|
||
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
|
||
|
|
3.405 3.440 3.507 3.527 3.527 3.533 3.533 3.534
|
||
|
|
34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 19 Eg 19 Eg 25 A1g
|
||
|
|
3.573 3.608 3.608 3.639 3.698 3.699 3.772 3.778
|
||
|
|
5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g 12 A2g 20 Eg
|
||
|
|
3.778 3.819 3.819 3.907 3.907 3.925 3.948 3.949
|
||
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
|
||
|
|
4.068 4.150 4.150 4.162 4.162 4.228 4.229 4.238
|
||
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 14 B2u 25 B1g 13 A2g
|
||
|
|
4.345 4.345 4.380 4.446 4.572 4.572 4.593 4.645
|
||
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
||
|
|
4.663 4.666 4.714 4.740 4.740 4.927 4.932 5.062
|
||
|
|
16 A2u 15 B2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
||
|
|
5.103 5.103 5.209 5.209 5.342 5.423 5.465 5.465
|
||
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
||
|
|
5.527 5.771 5.817 5.817 6.003 6.427 6.427 6.663
|
||
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
||
|
|
7.159 13.984 14.743 16.139 16.139
|
||
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-9.921 -9.921 -9.921 -9.921 -0.787 -0.562 -0.562 -0.462
|
||
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
||
|
|
-0.450 -0.342 -0.314 -0.314 -0.298
|
||
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.105 -0.105 -0.011 0.001 0.001 0.021 0.037 0.049
|
||
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g
|
||
|
|
0.051 0.056 0.063 0.063 0.073 0.073 0.077 0.082
|
||
|
|
2 B2g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g
|
||
|
|
0.089 0.089 0.118 0.132 0.155 0.157 0.157 0.162
|
||
|
|
6 Eu 6 Eu 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu
|
||
|
|
0.162 0.193 0.193 0.209 0.227 0.227 0.239 0.244
|
||
|
|
8 Eu 5 B1g 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 2 A2g
|
||
|
|
0.246 0.246 0.249 0.249 0.299 0.303 0.303 0.305
|
||
|
|
8 A1g 1 B1u 3 Eg 3 Eg 9 A1g 4 Eg 4 Eg 3 B2u
|
||
|
|
0.313 0.313 0.332 0.360 0.360 0.371 0.375 0.382
|
||
|
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu
|
||
|
|
0.382 0.382 0.398 0.416 0.416 0.416 0.433 0.462
|
||
|
|
12 Eu 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u
|
||
|
|
0.474 0.474 0.475 0.503 0.542 0.542 0.551 0.552
|
||
|
|
5 Eg 5 Eg 8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g
|
||
|
|
0.606 0.606 0.606 0.620 0.625 0.625 0.646 0.698
|
||
|
|
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
|
||
|
|
0.700 0.700 0.724 0.729 0.732 0.766 0.779 0.779
|
||
|
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
|
||
|
|
0.782 0.791 0.791 0.819 0.827 0.851 0.866 0.866
|
||
|
|
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
||
|
|
0.899 0.899 0.909 0.938 0.938 0.939 0.959 0.977
|
||
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
||
|
|
0.979 1.003 1.016 1.016 1.023 1.043 1.043 1.066
|
||
|
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
|
||
|
|
1.082 1.082 1.114 1.114 1.155 1.162 1.172 1.223
|
||
|
|
10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g
|
||
|
|
1.236 1.236 1.246 1.248 1.315 1.315 1.326 1.350
|
||
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
||
|
|
1.355 1.382 1.382 1.443 1.490 1.491 1.491 1.503
|
||
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
||
|
|
1.576 1.581 1.581 1.598 1.630 1.630 1.635 1.657
|
||
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g
|
||
|
|
1.718 1.724 1.724 1.736 1.736 1.761 1.807 1.830
|
||
|
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
|
||
|
|
1.830 1.849 1.870 1.905 1.968 1.968 1.993 1.993
|
||
|
|
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
||
|
|
2.094 2.124 2.127 2.127 2.138 2.304 2.330 2.383
|
||
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
||
|
|
2.407 2.556 2.556 2.598 2.627 2.766 2.766 2.772
|
||
|
|
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
|
||
|
|
2.779 2.843 2.867 2.872 2.880 2.893 2.893 2.985
|
||
|
|
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
||
|
|
3.019 3.019 3.122 3.122 3.140 3.154 3.185 3.196
|
||
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
|
||
|
|
3.197 3.197 3.233 3.251 3.251 3.346 3.393 3.393
|
||
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
||
|
|
3.414 3.420 3.420 3.470 3.539 3.547 3.547 3.550
|
||
|
|
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 25 A1g
|
||
|
|
3.560 3.560 3.586 3.623 3.623 3.647 3.704 3.718
|
||
|
|
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
|
||
|
|
3.803 3.808 3.808 3.821 3.821 3.913 3.913 3.938
|
||
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
||
|
|
3.975 3.985 4.090 4.154 4.154 4.179 4.179 4.239
|
||
|
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 13 A2g
|
||
|
|
4.240 4.265 4.367 4.367 4.390 4.453 4.580 4.580
|
||
|
|
25 B1g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
||
|
|
4.596 4.650 4.671 4.679 4.740 4.740 4.740 4.937
|
||
|
|
15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g
|
||
|
|
4.944 5.059 5.121 5.121 5.215 5.215 5.343 5.428
|
||
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
||
|
|
5.468 5.468 5.530 5.793 5.824 5.824 6.006 6.430
|
||
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
||
|
|
6.430 6.667 7.165 13.996 14.756 16.151 16.151
|
||
|
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.454483 0.523632
|
||
|
|
2 C -0.454483 0.523632
|
||
|
|
3 C -0.454483 0.523632
|
||
|
|
4 C -0.454483 0.523632
|
||
|
|
5 H 0.454483 -0.023632
|
||
|
|
6 H 0.454483 -0.023632
|
||
|
|
7 H 0.454483 -0.023632
|
||
|
|
8 H 0.454483 -0.023632
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -22.3797 XY -0.0000 YY -22.3797
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.1934
|
||
|
|
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 -116.7038 XXXY -0.0000 XXYY -46.6097
|
||
|
|
XYYY -0.0000 YYYY -116.7038 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -31.4960 XYZZ -0.0000 YYZZ -31.4960
|
||
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.3750
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:58:052021FriMar1915:58:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
||
|
|
|
||
|
|
Total job time: 43.03s(wall), 39.98s(cpu)
|
||
|
|
Fri Mar 19 15:58:05 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|