436 lines
21 KiB
Plaintext
436 lines
21 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_M11_avdz.inp
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qchem CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/
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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 Mon Mar 22 16:58:29 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem33640//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-M11
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$end
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$molecule
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0 3
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C 0.000000 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 = M11
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BASIS = aug-cc-pVDZ
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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-pVDZ
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There are 56 shells and 128 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 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.01E-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 = 0.0000000023 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
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Correlation: 1.0000 M11
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Using SG-3 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.8639367374 2.61e-02
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2 -154.5465341776 1.65e-03
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3 -154.5669438789 9.28e-04
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4 -154.5742036667 1.67e-04
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5 -154.5745312528 1.36e-05
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6 -154.5745352942 3.18e-06
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7 -154.5745355209 7.03e-07
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8 -154.5745355319 1.60e-07
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9 -154.5745355340 2.09e-08
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10 -154.5745355338 3.47e-09
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11 -154.5745355334 5.22e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 60.28s wall 60.00s
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<S^2> = 2.004487379
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SCF energy in the final basis set = -154.5745355334
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Total energy in the final basis set = -154.5745355334
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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 0 10 0.008311 0.001588
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2 0 10 0.002090 0.000309
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3 0 10 0.000478 0.000071
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4 0 10 0.000137 0.000029
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5 4 6 0.000035 0.000008
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6 5 5 0.000017 0.000004
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7 6 4 0.000010 0.000002
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8 10 0 0.000006 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) = -0.1157
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Total energy for state 1: -154.57878636 au
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<S**2> : 0.0425
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S( 1) --> V( 2) amplitude = 0.6427 alpha
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S( 1) --> V( 9) amplitude = -0.2739 alpha
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S( 2) --> V( 3) amplitude = -0.6427 alpha
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S( 2) --> V( 10) amplitude = 0.2739 alpha
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Excited state 2: excitation energy (eV) = -0.0289
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Total energy for state 2: -154.57559688 au
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<S**2> : 2.0111
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S( 1) --> V( 2) amplitude = 0.6499 alpha
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S( 1) --> V( 9) amplitude = -0.2731 alpha
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S( 2) --> V( 3) amplitude = 0.6499 alpha
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S( 2) --> V( 10) amplitude = -0.2731 alpha
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Excited state 3: excitation energy (eV) = 1.0806
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Total energy for state 3: -154.53482477 au
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<S**2> : 0.0166
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S( 1) --> V( 3) amplitude = 0.6648 alpha
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S( 1) --> V( 10) amplitude = -0.2367 alpha
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S( 2) --> V( 2) amplitude = 0.6648 alpha
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S( 2) --> V( 9) amplitude = -0.2367 alpha
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Excited state 4: excitation energy (eV) = 1.2461
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Total energy for state 4: -154.52874074 au
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<S**2> : 0.0138
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S( 1) --> V( 3) amplitude = -0.6663 alpha
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S( 1) --> V( 10) amplitude = 0.2344 alpha
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S( 2) --> V( 2) amplitude = 0.6663 alpha
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S( 2) --> V( 9) amplitude = -0.2344 alpha
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Excited state 5: excitation energy (eV) = 3.4300
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Total energy for state 5: -154.44848509 au
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<S**2> : 1.0088
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S( 2) --> S( 1) amplitude = 0.9660 alpha
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S( 2) --> V( 17) amplitude = 0.2173 alpha
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Excited state 6: excitation energy (eV) = 3.4300
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Total energy for state 6: -154.44848509 au
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<S**2> : 1.0088
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S( 1) --> S( 1) amplitude = 0.9660 alpha
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S( 1) --> V( 17) amplitude = 0.2173 alpha
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Excited state 7: excitation energy (eV) = 3.8558
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Total energy for state 7: -154.43283850 au
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<S**2> : 1.0141
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S( 1) --> S( 2) amplitude = -0.6728 alpha
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S( 2) --> V( 1) amplitude = 0.6728 alpha
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Excited state 8: excitation energy (eV) = 3.9410
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Total energy for state 8: -154.42970491 au
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<S**2> : 1.0083
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S( 1) --> S( 2) amplitude = 0.6784 alpha
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S( 2) --> V( 1) amplitude = 0.6784 alpha
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Excited state 9: excitation energy (eV) = 4.0129
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Total energy for state 9: -154.42706555 au
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<S**2> : 1.0084
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S( 1) --> V( 1) amplitude = 0.6729 alpha
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S( 1) --> V( 8) amplitude = 0.1652 alpha
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S( 2) --> S( 2) amplitude = -0.6729 alpha
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S( 2) --> V( 7) amplitude = 0.1652 alpha
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Excited state 10: excitation energy (eV) = 4.0946
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Total energy for state 10: -154.42406121 au
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<S**2> : 1.0050
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S( 1) --> V( 1) amplitude = 0.6791 alpha
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S( 2) --> S( 2) amplitude = 0.6791 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 41.40s
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System time 0.00s
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Wall time 42.77s
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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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-10.461 -10.461 -10.461 -10.460 -1.038 -0.785 -0.785 -0.651
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.644 -0.514 -0.510 -0.472 -0.472 -0.279 -0.279
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2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.001 0.008 0.008 0.024 0.076 0.081 0.088 0.088
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4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 5 Eu 5 Eu
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0.097 0.099 0.104 0.104 0.124 0.128 0.128 0.141
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5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 1 A2g
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0.150 0.162 0.217 0.217 0.257 0.275 0.275 0.291
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6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.316 0.345 0.362 0.362 0.369 0.378 0.402 0.409
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6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 8 A1g 3 Eg
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0.409 0.426 0.463 0.473 0.479 0.479 0.519 0.519
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3 Eg 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
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0.537 0.558 0.558 0.558 0.577 0.580 0.580 0.612
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3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
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0.635 0.649 0.673 0.673 0.705 0.755 0.755 0.755
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8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g
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0.768 0.776 0.902 0.906 0.906 0.922 0.922 0.940
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1 A1u 4 B2u 4 A2g 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g
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0.984 0.984 1.053 1.170 1.173 1.194 1.235 1.299
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15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g 5 B2u 2 B1u
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1.345 1.354 1.354 1.417 1.462 1.462 1.509 1.548
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6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 5 A2g
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1.563 1.571 1.590 1.590 1.672 1.672 1.707 1.707
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14 A1g 12 B1g 7 Eg 7 Eg 18 Eu 18 Eu 8 Eg 8 Eg
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1.766 1.845 1.879 1.879 1.982 2.009 2.055 2.094
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6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
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2.094 2.098 2.119 2.119 2.163 2.392 2.490 2.502
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20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
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2.502 2.526 2.597 2.597 2.786 3.224 3.415 3.415
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21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
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4.165
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16 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-10.452 -10.451 -10.451 -10.451 -1.012 -0.753 -0.753 -0.637
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.623 -0.493 -0.456 -0.456 -0.425
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2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
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-- Virtual --
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-0.021 -0.008 -0.008 -0.002 -0.002 0.014 0.044 0.055
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4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 3 B1g 2 A2u 2 B2g
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0.075 0.075 0.077 0.077 0.077 0.079 0.119 0.119
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5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 5 A1g 6 Eu 6 Eu
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0.119 0.129 0.133 0.184 0.184 0.224 0.249 0.257
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4 B1g 1 A2g 6 A1g 7 Eu 7 Eu 2 B2u 7 A1g 5 B1g
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0.274 0.274 0.308 0.344 0.356 0.356 0.365 0.373
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8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
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0.404 0.404 0.410 0.447 0.465 0.469 0.479 0.479
|
|
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
|
|
0.515 0.515 0.533 0.553 0.570 0.570 0.580 0.589
|
|
11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
|
|
0.589 0.623 0.631 0.650 0.667 0.667 0.746 0.758
|
|
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 9 B1g
|
|
0.766 0.772 0.772 0.798 0.896 0.898 0.898 0.929
|
|
1 A1u 5 Eg 5 Eg 4 B2u 4 A2g 14 Eu 14 Eu 10 B1g
|
|
0.957 0.957 0.977 0.977 1.058 1.160 1.162 1.206
|
|
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g
|
|
1.266 1.321 1.340 1.340 1.346 1.415 1.470 1.470
|
|
5 B2u 2 B1u 16 Eu 16 Eu 6 A2u 13 A1g 17 Eu 17 Eu
|
|
1.487 1.546 1.555 1.566 1.598 1.598 1.694 1.694
|
|
6 B2g 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu
|
|
1.720 1.720 1.759 1.840 1.853 1.853 1.949 2.032
|
|
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
|
|
2.078 2.078 2.095 2.104 2.134 2.134 2.159 2.375
|
|
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
|
|
2.470 2.483 2.483 2.513 2.573 2.573 2.749 3.202
|
|
16 A1g 21 Eu 21 Eu 7 B2u 22 Eu 22 Eu 7 A2g 15 B1g
|
|
3.393 3.393 4.135
|
|
23 Eu 23 Eu 16 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.233263 0.557678
|
|
2 C 0.233263 0.557678
|
|
3 C 0.233263 0.557678
|
|
4 C 0.233263 0.557678
|
|
5 H -0.233263 -0.057678
|
|
6 H -0.233263 -0.057678
|
|
7 H -0.233263 -0.057678
|
|
8 H -0.233263 -0.057678
|
|
--------------------------------------------------------
|
|
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 -21.5176 XY 0.0000 YY -21.5176
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.2683
|
|
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 -108.0395 XXXY 0.0000 XXYY -46.1468
|
|
XYYY 0.0000 YYYY -108.0395 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -30.3861 XYZZ 0.0000 YYZZ -30.3861
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.4689
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2217:00:132021MonMar2217:00:132021\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: 103.58s(wall), 101.86s(cpu)
|
|
Mon Mar 22 17:00:13 2021
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|
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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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