577 lines
27 KiB
Plaintext
577 lines
27 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_bhhlyp.inp
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qchem cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Wed Jan 6 08:37:27 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem24175//
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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-BHHLYP
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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 = BHHLYP
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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: 0.5000 Hartree-Fock + 0.5000 B88
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Correlation: 1.0000 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 -38.9659174759 2.27e-02
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2 -136.3312970481 2.84e+00
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3 -122.2949116759 2.82e+00
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4 -105.3781201043 2.79e+00
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5 -434.1446880278 4.01e+00
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6 -435.9037600564 4.01e+00
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7 -438.7964234536 4.03e+00
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8 -421.8235009925 3.94e+00
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9 -485.1339711327 4.27e+00
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10 -484.5587739131 4.25e+00
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11 -486.5445216880 4.26e+00
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12 -442.4393392691 4.03e+00
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13 -409.9916901426 3.88e+00
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14 -435.7710193781 4.01e+00
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15 -443.9823248538 4.05e+00
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16 -442.7063351421 4.03e+00
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17 60.8238999236 3.28e-01
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18 -139.3036872004 5.46e-01
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19 207.1363651869 1.06e+00
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20 648.2239877815 2.96e+00
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21 169.7569418869 9.63e-01
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22 -195.8531824839 4.95e-01
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23 361.5715767664 1.66e+00
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24 372.3941812182 1.64e+00
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25 870.5204113652 3.28e+00
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26 586.5538598638 2.18e+00
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27 206.0109986100 1.34e+00
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28 49.5613429708 7.83e-01
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29 -1911.3662622121 7.72e+00
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30 429.0311802829 1.92e+00
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31 -3.7363581779 6.24e-01
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32 244.0518137482 3.76e+00
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33 -125.1608567226 2.45e-01
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34 -86.9489173242 8.31e-02
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35 -144.7104751152 5.88e-02
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36 -145.0571333151 5.39e-02
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37 -149.4095835235 4.18e-02
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38 -151.5436340670 2.96e-02
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39 -150.7350207093 2.06e-02
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40 -153.0827054337 9.19e-03
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41 -154.5536417071 1.15e-03
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42 -154.5766563117 7.61e-04
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43 -154.5884650052 9.55e-05
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44 -154.5887315373 2.20e-05
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45 -154.5887510607 5.62e-06
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46 -154.5887527954 1.34e-06
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47 -154.5887529475 3.38e-07
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48 -154.5887529465 9.68e-08
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49 -154.5887529438 2.06e-08
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50 -154.5887529442 2.35e-09
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51 -154.5887529443 3.60e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 109.01s wall 109.00s
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<S^2> = 2.008261063
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SCF energy in the final basis set = -154.5887529443
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Total energy in the final basis set = -154.5887529443
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.013483 0.000961
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2 0 20 0.001987 0.000309
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3 0 20 0.000503 0.000082
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4 1 19 0.000195 0.000060
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5 14 6 0.000203 0.000158
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6 18 2 0.000081 0.000072
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7 19 1 0.000025 0.000018
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8 19 1 0.000009 0.000003
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9 20 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) = -1.0367
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Total energy for state 1: -154.62685048 au
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<S**2> : 0.0273
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S( 1) --> S( 2) amplitude = 0.1565 alpha
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S( 2) --> S( 1) amplitude = 0.9802 alpha
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Excited state 2: excitation energy (eV) = 0.5463
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Total energy for state 2: -154.56867613 au
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<S**2> : 2.0175
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S( 1) --> S( 1) amplitude = 0.6838 alpha
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S( 2) --> S( 2) amplitude = 0.7220 alpha
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Excited state 3: excitation energy (eV) = 1.7763
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|
|
Total energy for state 3: -154.52347533 au
|
||
|
|
<S**2> : 0.0182
|
||
|
|
S( 1) --> S( 1) amplitude = 0.7241 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = -0.6865 alpha
|
||
|
|
|
||
|
|
Excited state 4: excitation energy (eV) = 3.4915
|
||
|
|
Total energy for state 4: -154.46044379 au
|
||
|
|
<S**2> : 0.0357
|
||
|
|
S( 1) --> S( 2) amplitude = 0.9755 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = -0.1703 alpha
|
||
|
|
|
||
|
|
Excited state 5: excitation energy (eV) = 4.3517
|
||
|
|
Total energy for state 5: -154.42883273 au
|
||
|
|
<S**2> : 1.0193
|
||
|
|
D( 13) --> S( 1) amplitude = 0.9666
|
||
|
|
S( 2) --> V( 2) amplitude = -0.1729 alpha
|
||
|
|
|
||
|
|
Excited state 6: excitation energy (eV) = 4.9251
|
||
|
|
Total energy for state 6: -154.40775828 au
|
||
|
|
<S**2> : 1.0096
|
||
|
|
D( 11) --> S( 1) amplitude = -0.6223
|
||
|
|
S( 2) --> V( 5) amplitude = 0.7666 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 4.9336
|
||
|
|
Total energy for state 7: -154.40744720 au
|
||
|
|
<S**2> : 1.0138
|
||
|
|
D( 13) --> S( 1) amplitude = 0.2095
|
||
|
|
S( 2) --> V( 2) amplitude = 0.8961 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = -0.3628 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 5.1210
|
||
|
|
Total energy for state 8: -154.40055929 au
|
||
|
|
<S**2> : 1.0118
|
||
|
|
S( 2) --> V( 1) amplitude = 0.9894 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 5.6661
|
||
|
|
Total energy for state 9: -154.38052825 au
|
||
|
|
<S**2> : 1.0132
|
||
|
|
S( 2) --> V( 3) amplitude = 0.9850 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 5.8651
|
||
|
|
Total energy for state 10: -154.37321475 au
|
||
|
|
<S**2> : 1.0169
|
||
|
|
D( 12) --> S( 1) amplitude = 0.1693
|
||
|
|
S( 1) --> V( 1) amplitude = -0.1642 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9563 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 6.1694
|
||
|
|
Total energy for state 11: -154.36203191 au
|
||
|
|
<S**2> : 1.0274
|
||
|
|
D( 12) --> S( 1) amplitude = 0.9706
|
||
|
|
S( 2) --> V( 4) amplitude = -0.1693 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 6.2518
|
||
|
|
Total energy for state 12: -154.35900270 au
|
||
|
|
<S**2> : 1.0174
|
||
|
|
D( 10) --> S( 1) amplitude = 0.4708
|
||
|
|
D( 13) --> S( 2) amplitude = 0.8714
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 6.5645
|
||
|
|
Total energy for state 13: -154.34751292 au
|
||
|
|
<S**2> : 1.0125
|
||
|
|
S( 2) --> V( 2) amplitude = 0.3821 alpha
|
||
|
|
S( 2) --> V( 6) amplitude = 0.8998 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 6.8876
|
||
|
|
Total energy for state 14: -154.33563951 au
|
||
|
|
<S**2> : 1.0139
|
||
|
|
D( 10) --> S( 1) amplitude = 0.8698
|
||
|
|
D( 13) --> S( 2) amplitude = -0.4726
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.9438
|
||
|
|
Total energy for state 15: -154.33357230 au
|
||
|
|
<S**2> : 1.0079
|
||
|
|
D( 11) --> S( 1) amplitude = 0.7717
|
||
|
|
S( 2) --> V( 5) amplitude = 0.6311 alpha
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 7.2316
|
||
|
|
Total energy for state 16: -154.32299558 au
|
||
|
|
<S**2> : 1.0133
|
||
|
|
S( 1) --> V( 2) amplitude = 0.8978 alpha
|
||
|
|
S( 1) --> V( 6) amplitude = -0.4071 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 7.5058
|
||
|
|
Total energy for state 17: -154.31292085 au
|
||
|
|
<S**2> : 1.0149
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9740 alpha
|
||
|
|
S( 2) --> V( 4) amplitude = 0.1826 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 7.5312
|
||
|
|
Total energy for state 18: -154.31198765 au
|
||
|
|
<S**2> : 1.0116
|
||
|
|
S( 2) --> V( 7) amplitude = 0.9859 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 8.0789
|
||
|
|
Total energy for state 19: -154.29186037 au
|
||
|
|
<S**2> : 1.0154
|
||
|
|
S( 1) --> V( 3) amplitude = 0.9760 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 8.2871
|
||
|
|
Total energy for state 20: -154.28420635 au
|
||
|
|
<S**2> : 1.0221
|
||
|
|
D( 12) --> S( 2) amplitude = -0.6085
|
||
|
|
S( 1) --> V( 4) amplitude = 0.7729 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 89.37s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 94.98s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.605 -10.605 -10.604 -10.604 -1.005 -0.794 -0.713 -0.604
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.601 -0.473 -0.463 -0.463 -0.383 -0.277 -0.190
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.083 0.094 0.098 0.113 0.117 0.170 0.213 0.237
|
||
|
|
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
|
||
|
|
0.277 0.293 0.308 0.340 0.354 0.382 0.385 0.400
|
||
|
|
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
|
||
|
|
0.408 0.455 0.462 0.488 0.495 0.502 0.518 0.578
|
||
|
|
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
|
||
|
|
0.584 0.584 0.670 0.715 0.758 0.762 0.776 0.815
|
||
|
|
3 B1u 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
|
||
|
|
0.903 0.938 0.955 0.976 0.999 1.029 1.040 1.054
|
||
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
||
|
|
1.066 1.083 1.116 1.159 1.173 1.209 1.234 1.256
|
||
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
||
|
|
1.307 1.349 1.351 1.364 1.373 1.381 1.382 1.467
|
||
|
|
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
|
||
|
|
1.498 1.602 1.638 1.665 1.666 1.706 1.783 1.838
|
||
|
|
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
|
||
|
|
1.915 1.918 2.033 2.190 2.223 2.386 2.424 2.442
|
||
|
|
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
||
|
|
2.450 2.464 2.473 2.521 2.571 2.610 2.619 2.689
|
||
|
|
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
|
||
|
|
2.708 2.747 2.800 2.810 2.823 2.827 2.986 2.986
|
||
|
|
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
|
||
|
|
3.005 3.018 3.046 3.066 3.069 3.080 3.108 3.149
|
||
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
||
|
|
3.164 3.191 3.226 3.245 3.252 3.256 3.284 3.289
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
|
||
|
|
3.363 3.389 3.404 3.436 3.478 3.514 3.565 3.572
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
|
||
|
|
3.583 3.590 3.640 3.659 3.680 3.694 3.694 3.702
|
||
|
|
9 Au 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
||
|
|
3.717 3.800 3.855 3.901 3.916 3.923 3.969 3.993
|
||
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
||
|
|
4.034 4.057 4.063 4.079 4.094 4.127 4.131 4.271
|
||
|
|
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 14 B2g
|
||
|
|
4.272 4.292 4.397 4.439 4.476 4.522 4.526 4.567
|
||
|
|
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
|
||
|
|
4.651 4.788 4.799 4.806 4.900 4.931 4.964 4.967
|
||
|
|
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 28 B3u 30 Ag
|
||
|
|
5.000 5.027 5.113 5.150 5.167 5.224 5.228 5.285
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
|
||
|
|
5.321 5.392 5.788 5.808 5.816 5.841 6.160 6.298
|
||
|
|
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
|
||
|
|
6.425 6.439 6.887 7.084 7.728 7.766 7.883 8.290
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.430 8.489 8.560 9.556 9.713 11.602 14.856 19.769
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
29.956
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.597 -10.597 -10.596 -10.596 -0.975 -0.759 -0.683 -0.593
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.586 -0.465 -0.451 -0.375 -0.356
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
-0.057 0.014 0.096 0.104 0.116 0.121 0.172 0.177
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
|
||
|
|
0.220 0.240 0.278 0.311 0.314 0.354 0.383 0.401
|
||
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
||
|
|
0.407 0.416 0.418 0.468 0.493 0.495 0.499 0.510
|
||
|
|
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 2 Au 8 B3u 7 B2u
|
||
|
|
0.524 0.584 0.592 0.610 0.705 0.716 0.766 0.776
|
||
|
|
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
|
||
|
|
0.794 0.831 0.910 0.943 0.964 0.981 1.004 1.049
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
||
|
|
1.053 1.058 1.076 1.106 1.120 1.163 1.187 1.211
|
||
|
|
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.236 1.268 1.327 1.354 1.358 1.376 1.383 1.385
|
||
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
|
||
|
|
1.399 1.478 1.521 1.607 1.641 1.674 1.693 1.710
|
||
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g
|
||
|
|
1.796 1.869 1.921 1.948 2.048 2.193 2.231 2.397
|
||
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.446 2.452 2.459 2.489 2.504 2.536 2.583 2.629
|
||
|
|
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
|
||
|
|
2.633 2.693 2.733 2.768 2.813 2.817 2.834 2.835
|
||
|
|
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g
|
||
|
|
2.994 3.012 3.017 3.035 3.066 3.083 3.083 3.092
|
||
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
||
|
|
3.133 3.172 3.188 3.207 3.232 3.265 3.270 3.278
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.301 3.304 3.366 3.410 3.417 3.446 3.483 3.518
|
||
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.568 3.588 3.593 3.594 3.663 3.666 3.691 3.710
|
||
|
|
24 Ag 9 Au 11 B2g 22 B2u 25 Ag 12 B1u 23 B2u 21 B1g
|
||
|
|
3.711 3.716 3.723 3.801 3.866 3.917 3.921 3.924
|
||
|
|
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u
|
||
|
|
3.972 3.997 4.046 4.073 4.075 4.077 4.097 4.138
|
||
|
|
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B3g
|
||
|
|
4.139 4.278 4.285 4.306 4.399 4.440 4.475 4.525
|
||
|
|
13 B2g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.532 4.568 4.673 4.810 4.811 4.811 4.909 4.932
|
||
|
|
27 B3u 25 B1g 14 B3g 13 Au 29 Ag 15 B1u 27 B2u 28 B2u
|
||
|
|
4.964 4.973 5.020 5.030 5.114 5.152 5.179 5.235
|
||
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
|
||
|
|
5.244 5.293 5.325 5.393 5.790 5.810 5.828 5.844
|
||
|
|
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
|
||
|
|
6.167 6.301 6.427 6.446 6.890 7.087 7.733 7.777
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
7.888 8.300 8.434 8.500 8.570 9.560 9.717 11.606
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
14.861 19.773 29.962
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.175658 0.513697
|
||
|
|
2 C -0.175658 0.513697
|
||
|
|
3 C -0.175658 0.513697
|
||
|
|
4 C -0.175658 0.513697
|
||
|
|
5 H 0.175658 -0.013697
|
||
|
|
6 H 0.175658 -0.013697
|
||
|
|
7 H 0.175658 -0.013697
|
||
|
|
8 H 0.175658 -0.013697
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.6523 XY 0.0000 YY -22.3945
|
||
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.1116
|
||
|
|
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 -133.2606 XXXY -0.0000 XXYY -31.9853
|
||
|
|
XYYY -0.0000 YYYY -113.8644 XXXZ 0.0000
|
||
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -31.7967 XYZZ -0.0000 YYZZ -28.3486
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6679
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan608:40:522021WedJan608:40:522021\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\\\@
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Total job time: 205.06s(wall), 198.64s(cpu)
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Wed Jan 6 08:40:52 2021
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*************************************************************
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* *
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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