531 lines
25 KiB
Plaintext
531 lines
25 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_blyp.inp
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qchem cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/
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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 Jan 15 08:38:28 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem45136//
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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
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C 1 ccs
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C 2 ccd 1 ccc
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C 3 ccs 2 ccc 1 dihh
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H 1 hc 2 hccs 3 dihc
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H 2 hc 3 hccd 4 dihc
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H 3 hc 4 hccs 1 dihc
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H 4 hc 1 hccd 2 dihc
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ccs 1.566000
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ccd 1.343000
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hc 1.074000
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ccc 90.000
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hccs 134.910
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hccd 135.090
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dihh 0.000
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dihc 180.000
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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 = CC-PVTZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 500
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MAX_CIS_CYCLES = 500
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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N_FROZEN_CORE = 0
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 0.7830000000 0.6715000000 -0.0000000000
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2 C -0.7830000000 0.6715000000 0.0000000000
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3 C -0.7830000000 -0.6715000000 0.0000000000
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4 C 0.7830000000 -0.6715000000 -0.0000000000
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5 H 1.5412388325 1.4321246597 -0.0000000000
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6 H -1.5412388325 1.4321246597 0.0000000000
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7 H -1.5412388325 -1.4321246597 0.0000000000
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8 H 1.5412388325 -1.4321246597 -0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.88215601 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is cc-pVTZ
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There are 64 shells and 200 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) 1.566000
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C ( 3) 2.063009 1.343000
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C ( 4) 1.343000 2.063009 1.566000
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H ( 5) 1.074000 2.445534 3.134856 2.236104
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H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
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H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
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H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
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H ( 7)
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H ( 8) 3.082478
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A cutoff of 1.0D-12 yielded 2050 shell pairs
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There are 20280 function pairs
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Smallest overlap matrix eigenvalue = 3.76E-05
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Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000145 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 10.376820 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 -40.7159791590 2.23e-02
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2 -134.2331640861 1.49e-01
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3 1389.7934759829 4.44e+00
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4 1475.2185595795 4.82e+00
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5 1502.7895636336 4.94e+00
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6 1428.3039068151 4.36e+00
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7 1803.7501392681 5.24e+00
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8 2047.0998842466 6.11e+00
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9 711.0449847291 4.58e+00
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10 623.0416625551 4.54e+00
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11 588.2404663115 9.12e+00
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12 615.5540493676 1.20e+01
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13 613.7758192379 1.18e+01
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14 608.7468912598 1.16e+01
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15 666.5496906532 1.81e+01
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16 669.2887941801 1.94e+01
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17 180.4071134772 4.68e-01
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18 -52.7099839888 1.40e-01
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19 -18.7802362203 1.80e-01
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20 -133.5186191636 6.69e-02
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21 -154.3408960992 4.13e-03
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22 -154.1984783722 4.35e-03
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23 -154.5951125420 1.24e-03
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24 -154.6250627011 1.09e-04
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25 -154.6252607846 3.00e-05
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26 -154.6252551661 3.41e-06
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27 -154.6252420324 1.38e-06
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28 -154.6252337028 4.27e-07
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29 -154.6252306043 6.84e-08
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30 -154.6252302755 9.30e-09
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31 -154.6252302146 1.18e-09
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32 -154.6252302122 1.69e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 54.61s wall 55.00s
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<S^2> = 2.003765689
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SCF energy in the final basis set = -154.6252302122
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Total energy in the final basis set = -154.6252302122
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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 20 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) = -0.5876
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Total energy for state 1: -154.64682243 au
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<S**2> : 0.0056
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S( 2) --> S( 1) amplitude = 1.0000 alpha
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Excited state 2: excitation energy (eV) = 1.3073
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Total energy for state 2: -154.57718708 au
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<S**2> : 1.0038
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S( 2) --> S( 2) amplitude = 1.0000 alpha
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Excited state 3: excitation energy (eV) = 1.3795
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Total energy for state 3: -154.57453579 au
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<S**2> : 1.0038
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S( 1) --> S( 1) amplitude = 1.0000 alpha
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Excited state 4: excitation energy (eV) = 3.2743
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Total energy for state 4: -154.50490044 au
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<S**2> : 0.0065
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S( 1) --> S( 2) amplitude = 1.0000 alpha
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Excited state 5: excitation energy (eV) = 3.8509
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Total energy for state 5: -154.48371336 au
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<S**2> : 1.0055
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D( 13) --> S( 1) amplitude = 1.0000
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Excited state 6: excitation energy (eV) = 4.4050
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Total energy for state 6: -154.46335064 au
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<S**2> : 1.0036
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S( 2) --> V( 1) amplitude = 1.0000 alpha
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Excited state 7: excitation energy (eV) = 4.4990
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Total energy for state 7: -154.45989335 au
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<S**2> : 1.0036
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S( 2) --> V( 2) amplitude = 1.0000 alpha
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Excited state 8: excitation energy (eV) = 5.0031
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Total energy for state 8: -154.44136914 au
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<S**2> : 1.0036
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S( 2) --> V( 3) amplitude = 1.0000 alpha
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Excited state 9: excitation energy (eV) = 5.1014
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Total energy for state 9: -154.43775805 au
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<S**2> : 1.0038
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S( 2) --> V( 4) amplitude = 1.0000 alpha
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|
|
Excited state 10: excitation energy (eV) = 5.1027
|
||
|
|
Total energy for state 10: -154.43770772 au
|
||
|
|
<S**2> : 1.0035
|
||
|
|
S( 2) --> V( 5) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 5.4633
|
||
|
|
Total energy for state 11: -154.42445799 au
|
||
|
|
<S**2> : 1.0045
|
||
|
|
D( 12) --> S( 1) amplitude = 1.0000
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.7327
|
||
|
|
Total energy for state 12: -154.41455689 au
|
||
|
|
<S**2> : 1.0055
|
||
|
|
D( 11) --> S( 1) amplitude = 1.0000
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.7457
|
||
|
|
Total energy for state 13: -154.41407801 au
|
||
|
|
<S**2> : 1.0063
|
||
|
|
D( 13) --> S( 2) amplitude = 1.0000
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.8447
|
||
|
|
Total energy for state 14: -154.41044273 au
|
||
|
|
<S**2> : 1.0055
|
||
|
|
D( 10) --> S( 1) amplitude = 1.0000
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.0531
|
||
|
|
Total energy for state 15: -154.40278194 au
|
||
|
|
<S**2> : 1.0037
|
||
|
|
S( 2) --> V( 6) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.3720
|
||
|
|
Total energy for state 16: -154.39106400 au
|
||
|
|
<S**2> : 1.0036
|
||
|
|
S( 1) --> V( 1) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.4661
|
||
|
|
Total energy for state 17: -154.38760671 au
|
||
|
|
<S**2> : 1.0036
|
||
|
|
S( 1) --> V( 2) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.9701
|
||
|
|
Total energy for state 18: -154.36908250 au
|
||
|
|
<S**2> : 1.0036
|
||
|
|
S( 1) --> V( 3) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 7.0684
|
||
|
|
Total energy for state 19: -154.36547140 au
|
||
|
|
<S**2> : 1.0038
|
||
|
|
S( 1) --> V( 4) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 7.0698
|
||
|
|
Total energy for state 20: -154.36542108 au
|
||
|
|
<S**2> : 1.0035
|
||
|
|
S( 1) --> V( 5) amplitude = 1.0000 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 0.32s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 0.55s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-9.928 -9.928 -9.927 -9.927 -0.796 -0.614 -0.548 -0.467
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.463 -0.353 -0.349 -0.339 -0.280 -0.189 -0.117
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.021 0.041 0.043 0.064 0.066 0.101 0.149 0.179
|
||
|
|
1 Au 4 B3u 5 Ag 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
|
||
|
|
0.214 0.220 0.224 0.260 0.283 0.306 0.307 0.318
|
||
|
|
7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
|
||
|
|
0.329 0.372 0.381 0.410 0.418 0.420 0.451 0.475
|
||
|
|
8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g
|
||
|
|
0.484 0.494 0.580 0.634 0.661 0.677 0.679 0.694
|
||
|
|
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
|
||
|
|
0.804 0.838 0.858 0.880 0.898 0.918 0.937 0.953
|
||
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
||
|
|
0.956 0.970 1.002 1.038 1.064 1.097 1.114 1.137
|
||
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
||
|
|
1.188 1.220 1.226 1.248 1.250 1.259 1.266 1.351
|
||
|
|
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
|
||
|
|
1.368 1.485 1.486 1.505 1.540 1.588 1.647 1.667
|
||
|
|
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
|
||
|
|
1.742 1.776 1.860 2.036 2.067 2.210 2.253 2.280
|
||
|
|
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
||
|
|
2.287 2.288 2.301 2.335 2.394 2.436 2.452 2.528
|
||
|
|
8 B1u 6 Au 15 B1g 16 B2u 19 Ag 9 B1u 17 B3u 7 B2g
|
||
|
|
2.530 2.573 2.619 2.624 2.649 2.661 2.793 2.805
|
||
|
|
17 B2u 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
|
||
|
|
2.825 2.826 2.861 2.881 2.881 2.898 2.918 2.966
|
||
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
||
|
|
2.974 3.014 3.038 3.058 3.059 3.068 3.099 3.110
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
|
||
|
|
3.190 3.194 3.229 3.255 3.284 3.338 3.366 3.382
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
|
||
|
|
3.396 3.416 3.471 3.473 3.501 3.508 3.511 3.511
|
||
|
|
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 10 Au 11 B3g 21 B1g
|
||
|
|
3.522 3.619 3.671 3.724 3.732 3.733 3.787 3.791
|
||
|
|
23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 14 B1u 25 B3u
|
||
|
|
3.862 3.863 3.868 3.902 3.922 3.955 3.955 4.074
|
||
|
|
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
|
||
|
|
4.079 4.106 4.196 4.254 4.294 4.312 4.315 4.386
|
||
|
|
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
|
||
|
|
4.442 4.579 4.602 4.616 4.683 4.737 4.760 4.775
|
||
|
|
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
|
||
|
|
4.791 4.840 4.932 4.954 4.963 5.023 5.051 5.065
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
|
||
|
|
5.112 5.177 5.571 5.574 5.607 5.615 5.931 6.071
|
||
|
|
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
|
||
|
|
6.205 6.223 6.657 6.857 7.480 7.500 7.641 8.019
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.163 8.215 8.278 9.256 9.404 11.297 14.485 19.287
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
29.283
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-9.921 -9.921 -9.920 -9.920 -0.779 -0.595 -0.531 -0.461
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.450 -0.346 -0.339 -0.294 -0.272
|
||
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
||
|
|
-- Virtual --
|
||
|
|
-0.138 -0.069 0.045 0.049 0.067 0.071 0.071 0.106
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 5 B3u
|
||
|
|
0.159 0.182 0.217 0.228 0.243 0.271 0.305 0.320
|
||
|
|
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
|
||
|
|
0.330 0.333 0.335 0.389 0.399 0.417 0.425 0.429
|
||
|
|
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
|
||
|
|
0.459 0.483 0.493 0.512 0.605 0.639 0.677 0.683
|
||
|
|
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u
|
||
|
|
0.695 0.716 0.810 0.843 0.866 0.890 0.906 0.943
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
|
||
|
|
0.949 0.958 0.967 0.995 1.009 1.043 1.082 1.101
|
||
|
|
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.117 1.154 1.216 1.227 1.234 1.255 1.265 1.269
|
||
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
|
||
|
|
1.286 1.369 1.397 1.491 1.494 1.535 1.551 1.595
|
||
|
|
5 B3g 12 B1g 5 Au 15 Ag 13 B1g 6 B1u 14 B3u 14 B1g
|
||
|
|
1.664 1.702 1.777 1.786 1.877 2.043 2.079 2.226
|
||
|
|
14 B2u 6 B2g 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.278 2.295 2.316 2.318 2.331 2.354 2.410 2.459
|
||
|
|
7 B1u 18 Ag 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u
|
||
|
|
2.471 2.537 2.559 2.602 2.629 2.644 2.666 2.673
|
||
|
|
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
|
||
|
|
2.817 2.833 2.835 2.848 2.886 2.902 2.902 2.912
|
||
|
|
19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
|
||
|
|
2.950 3.000 3.007 3.036 3.046 3.087 3.090 3.094
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.122 3.133 3.195 3.232 3.248 3.274 3.291 3.347
|
||
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.372 3.404 3.410 3.426 3.479 3.514 3.518 3.528
|
||
|
|
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
|
||
|
|
3.532 3.534 3.538 3.622 3.687 3.726 3.734 3.767
|
||
|
|
23 B3u 11 B3g 21 B1g 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
|
||
|
|
3.792 3.798 3.882 3.885 3.892 3.902 3.927 3.973
|
||
|
|
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
|
||
|
|
3.982 4.083 4.100 4.127 4.199 4.255 4.294 4.321
|
||
|
|
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.321 4.387 4.476 4.613 4.620 4.625 4.701 4.739
|
||
|
|
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
|
||
|
|
4.775 4.778 4.823 4.844 4.938 4.956 4.983 5.041
|
||
|
|
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
|
||
|
|
5.080 5.087 5.118 5.179 5.574 5.577 5.620 5.630
|
||
|
|
28 B1g 14 Au 29 B3u 32 Ag 30 B3u 29 B1g 30 B2u 15 Au
|
||
|
|
5.945 6.078 6.209 6.239 6.665 6.865 7.492 7.520
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
7.652 8.038 8.171 8.237 8.298 9.267 9.413 11.307
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
14.497 19.296 29.293
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.118059 0.513242
|
||
|
|
2 C -0.118059 0.513242
|
||
|
|
3 C -0.118059 0.513242
|
||
|
|
4 C -0.118059 0.513242
|
||
|
|
5 H 0.118059 -0.013242
|
||
|
|
6 H 0.118059 -0.013242
|
||
|
|
7 H 0.118059 -0.013242
|
||
|
|
8 H 0.118059 -0.013242
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -21.2608 XY -0.0000 YY -22.8756
|
||
|
|
XZ -0.0000 YZ 0.0000 ZZ -26.9001
|
||
|
|
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 -137.5185 XXXY 0.0000 XXYY -34.5005
|
||
|
|
XYYY 0.0000 YYYY -117.4185 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -32.0736 XYZZ 0.0000 YYZZ -28.5359
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.3974
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:39:242021FriJan1508:39:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
|
||
|
|
|
||
|
|
Total job time: 55.97s(wall), 55.20s(cpu)
|
||
|
|
Fri Jan 15 08:39:24 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|