550 lines
26 KiB
Plaintext
550 lines
26 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_cam_b3lyp.inp
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qchem cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/
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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 Tue Feb 23 08:23:25 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem27249//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-CAM-B3LYP
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$end
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$molecule
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0 3
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C
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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 = CAM-B3LYP
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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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
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Correlation: 0.1900 VWN5 + 0.8100 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -39.6080643619 2.23e-02
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2 -341.1311255826 3.47e+00
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3 -340.1216276170 3.47e+00
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4 -339.7838206977 3.47e+00
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5 -340.4374181545 3.47e+00
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6 -339.9295340114 3.47e+00
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7 -341.7856889121 3.47e+00
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8 -341.9512189539 3.47e+00
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9 -341.8917202326 3.47e+00
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10 -344.8744481450 3.47e+00
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11 -344.0386604062 3.47e+00
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12 -345.1320252932 3.47e+00
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13 -345.0765649124 3.47e+00
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14 -335.5233900683 3.47e+00
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15 -337.7260825286 3.46e+00
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16 -336.6449706965 3.47e+00
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17 -23.8405685031 1.55e-01
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18 -145.7419332630 3.57e-02
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19 -147.0404199252 1.68e-02
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20 -151.8228589606 1.12e-02
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21 -154.5508728413 1.25e-03
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22 -154.5945005744 2.71e-04
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23 -154.5957558131 4.07e-05
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24 -154.5958079278 9.32e-06
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25 -154.5958114292 2.41e-06
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26 -154.5958116537 6.45e-07
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27 -154.5958116820 2.07e-07
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28 -154.5958116900 3.45e-08
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29 -154.5958116895 5.08e-09
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30 -154.5958116893 5.41e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 85.97s wall 87.00s
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<S^2> = 2.005560789
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SCF energy in the final basis set = -154.5958116893
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Total energy in the final basis set = -154.5958116893
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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 0.009842 0.000599
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2 0 20 0.001484 0.000288
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3 0 20 0.000376 0.000083
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4 4 16 0.000150 0.000037
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5 12 8 0.000934 0.000868
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6 17 3 0.000251 0.000233
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7 18 2 0.000059 0.000052
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8 19 1 0.000013 0.000008
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9 19 1 0.000007 0.000001
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10 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) = -0.8728
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Total energy for state 1: -154.62788799 au
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<S**2> : 0.0133
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S( 2) --> S( 1) amplitude = 0.9942 alpha
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Excited state 2: excitation energy (eV) = 0.9177
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Total energy for state 2: -154.56208570 au
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<S**2> : 1.9977
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S( 1) --> S( 1) amplitude = 0.6514 alpha
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S( 2) --> S( 2) amplitude = 0.7558 alpha
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Excited state 3: excitation energy (eV) = 1.5061
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Total energy for state 3: -154.54046195 au
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<S**2> : 0.0213
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S( 1) --> S( 1) amplitude = 0.7564 alpha
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S( 2) --> S( 2) amplitude = -0.6520 alpha
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Excited state 4: excitation energy (eV) = 3.3649
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Total energy for state 4: -154.47215386 au
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<S**2> : 0.0206
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S( 1) --> S( 2) amplitude = 0.9914 alpha
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Excited state 5: excitation energy (eV) = 4.0934
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Total energy for state 5: -154.44538343 au
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<S**2> : 1.0113
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D( 13) --> S( 1) amplitude = 0.9929
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Excited state 6: excitation energy (eV) = 4.9619
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Total energy for state 6: -154.41346507 au
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<S**2> : 1.0087
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S( 2) --> V( 2) amplitude = 0.9198 alpha
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S( 2) --> V( 6) amplitude = -0.3695 alpha
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Excited state 7: excitation energy (eV) = 5.1413
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Total energy for state 7: -154.40687108 au
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<S**2> : 1.0057
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D( 11) --> S( 1) amplitude = -0.5820
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S( 2) --> V( 5) amplitude = 0.8071 alpha
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Excited state 8: excitation energy (eV) = 5.1507
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Total energy for state 8: -154.40652606 au
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<S**2> : 1.0087
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S( 2) --> V( 1) amplitude = 0.9921 alpha
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Excited state 9: excitation energy (eV) = 5.6969
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Total energy for state 9: -154.38645592 au
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<S**2> : 1.0103
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S( 2) --> V( 3) amplitude = 0.9867 alpha
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Excited state 10: excitation energy (eV) = 5.9239
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Total energy for state 10: -154.37811332 au
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<S**2> : 1.0125
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D( 12) --> S( 1) amplitude = 0.3899
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S( 2) --> V( 4) amplitude = 0.8999 alpha
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Excited state 11: excitation energy (eV) = 5.9827
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Total energy for state 11: -154.37595082 au
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<S**2> : 1.0146
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D( 12) --> S( 1) amplitude = 0.9135
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S( 2) --> V( 4) amplitude = -0.3854 alpha
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Excited state 12: excitation energy (eV) = 6.0360
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Total energy for state 12: -154.37399107 au
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<S**2> : 1.0118
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D( 10) --> S( 1) amplitude = -0.4126
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D( 13) --> S( 2) amplitude = 0.9056
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Excited state 13: excitation energy (eV) = 6.4529
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Total energy for state 13: -154.35867140 au
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<S**2> : 1.0090
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D( 10) --> S( 1) amplitude = 0.9050
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D( 13) --> S( 2) amplitude = 0.4132
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Excited state 14: excitation energy (eV) = 6.4598
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Total energy for state 14: -154.35841928 au
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<S**2> : 1.0054
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D( 11) --> S( 1) amplitude = 0.8096
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S( 2) --> V( 5) amplitude = 0.5840 alpha
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Excited state 15: excitation energy (eV) = 6.5657
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Total energy for state 15: -154.35452488 au
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<S**2> : 1.0091
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S( 2) --> V( 2) amplitude = 0.3705 alpha
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S( 2) --> V( 6) amplitude = 0.9123 alpha
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Excited state 16: excitation energy (eV) = 7.1308
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Total energy for state 16: -154.33375785 au
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<S**2> : 1.0108
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S( 1) --> V( 2) amplitude = 0.9108 alpha
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S( 1) --> V( 6) amplitude = -0.3877 alpha
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Excited state 17: excitation energy (eV) = 7.3932
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Total energy for state 17: -154.32411788 au
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<S**2> : 1.0124
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S( 1) --> V( 1) amplitude = 0.9807 alpha
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Excited state 18: excitation energy (eV) = 7.5571
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Total energy for state 18: -154.31809507 au
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<S**2> : 1.0078
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S( 2) --> V( 7) amplitude = 0.9906 alpha
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Excited state 19: excitation energy (eV) = 7.9862
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Total energy for state 19: -154.30232252 au
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<S**2> : 1.0116
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S( 1) --> V( 3) amplitude = 0.9814 alpha
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Excited state 20: excitation energy (eV) = 8.0400
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Total energy for state 20: -154.30034628 au
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<S**2> : 1.0172
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D( 12) --> S( 2) amplitude = -0.9862
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 182.30s
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System time 0.00s
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Wall time 185.11s
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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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-10.269 -10.268 -10.268 -10.268 -0.967 -0.769 -0.696 -0.596
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.594 -0.470 -0.466 -0.465 -0.387 -0.288 -0.204
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2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.088 0.101 0.104 0.120 0.123 0.172 0.218 0.243
|
|
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
|
|
0.282 0.297 0.306 0.340 0.357 0.384 0.385 0.401
|
|
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
|
|
0.408 0.455 0.460 0.489 0.490 0.498 0.522 0.567
|
|
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
|
|
0.576 0.582 0.668 0.715 0.756 0.761 0.774 0.802
|
|
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
|
|
0.893 0.934 0.950 0.971 0.994 1.020 1.034 1.047
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
|
1.057 1.073 1.103 1.143 1.163 1.199 1.218 1.241
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
|
1.296 1.329 1.334 1.355 1.357 1.365 1.372 1.453
|
|
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
|
|
1.480 1.589 1.607 1.628 1.649 1.692 1.763 1.797
|
|
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
|
|
1.874 1.893 1.992 2.160 2.193 2.346 2.389 2.410
|
|
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
|
2.424 2.427 2.428 2.476 2.531 2.571 2.584 2.657
|
|
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
|
|
2.669 2.710 2.758 2.765 2.782 2.791 2.939 2.941
|
|
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
|
|
2.962 2.968 3.002 3.023 3.024 3.033 3.061 3.106
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
|
3.117 3.152 3.181 3.201 3.204 3.210 3.240 3.249
|
|
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
|
|
3.325 3.340 3.362 3.394 3.429 3.473 3.512 3.526
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
|
|
3.542 3.549 3.600 3.613 3.639 3.650 3.651 3.654
|
|
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
|
3.666 3.758 3.812 3.864 3.868 3.876 3.928 3.939
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
|
3.996 4.010 4.012 4.040 4.057 4.089 4.093 4.219
|
|
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
|
|
4.224 4.248 4.345 4.395 4.434 4.464 4.465 4.525
|
|
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
|
|
4.595 4.732 4.749 4.757 4.837 4.882 4.910 4.919
|
|
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
|
|
4.942 4.981 5.070 5.100 5.113 5.172 5.185 5.220
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
|
|
5.264 5.331 5.727 5.738 5.760 5.775 6.087 6.228
|
|
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
|
|
6.362 6.373 6.817 7.017 7.643 7.673 7.807 8.196
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
|
8.335 8.393 8.461 9.444 9.595 11.478 14.694 19.544
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
|
29.620
|
|
35 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.261 -10.261 -10.260 -10.260 -0.944 -0.741 -0.672 -0.588
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.579 -0.462 -0.453 -0.378 -0.378
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.059 0.012 0.103 0.110 0.123 0.127 0.166 0.179
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
|
|
0.225 0.245 0.284 0.312 0.313 0.354 0.380 0.399
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
|
0.408 0.412 0.417 0.467 0.484 0.494 0.495 0.506
|
|
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 9 Ag 8 B3u 7 B2u
|
|
0.528 0.574 0.584 0.606 0.701 0.718 0.765 0.773
|
|
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
|
|
0.791 0.819 0.898 0.939 0.959 0.977 1.000 1.043
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
|
1.043 1.051 1.068 1.095 1.108 1.147 1.177 1.203
|
|
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
|
1.220 1.254 1.317 1.335 1.342 1.362 1.370 1.373
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
|
|
1.390 1.465 1.504 1.595 1.612 1.654 1.659 1.697
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
|
|
1.778 1.826 1.900 1.904 2.008 2.164 2.202 2.360
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
|
2.412 2.422 2.436 2.453 2.462 2.492 2.545 2.592
|
|
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
|
|
2.600 2.663 2.696 2.734 2.770 2.778 2.796 2.801
|
|
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
|
|
2.951 2.971 2.973 2.987 3.024 3.038 3.041 3.051
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
|
|
3.089 3.134 3.144 3.170 3.188 3.224 3.228 3.234
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
|
3.260 3.267 3.330 3.367 3.377 3.408 3.436 3.480
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
|
3.517 3.548 3.550 3.556 3.619 3.633 3.653 3.671
|
|
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 21 B1g
|
|
3.671 3.671 3.675 3.761 3.826 3.871 3.877 3.889
|
|
10 Au 11 B3g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
|
|
3.933 3.945 4.012 4.026 4.032 4.040 4.061 4.104
|
|
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
|
|
4.106 4.227 4.241 4.265 4.349 4.396 4.434 4.470
|
|
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
|
4.473 4.526 4.622 4.760 4.764 4.765 4.852 4.883
|
|
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
|
|
4.920 4.921 4.968 4.985 5.074 5.102 5.129 5.187
|
|
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
|
|
5.208 5.232 5.269 5.334 5.731 5.741 5.777 5.780
|
|
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
|
|
6.098 6.233 6.366 6.384 6.823 7.023 7.651 7.690
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
|
7.816 8.211 8.341 8.410 8.476 9.452 9.602 11.485
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
|
14.703 19.550 29.629
|
|
35 B3u 35 B2u 35 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.159298 0.513201
|
|
2 C -0.159298 0.513201
|
|
3 C -0.159298 0.513201
|
|
4 C -0.159298 0.513201
|
|
5 H 0.159298 -0.013201
|
|
6 H 0.159298 -0.013201
|
|
7 H 0.159298 -0.013201
|
|
8 H 0.159298 -0.013201
|
|
--------------------------------------------------------
|
|
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 -20.8553 XY 0.0000 YY -22.5570
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.0790
|
|
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 -135.1984 XXXY -0.0000 XXYY -32.7406
|
|
XYYY 0.0000 YYYY -115.5712 XXXZ -0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
XXZZ -32.0165 XYZZ -0.0000 YYZZ -28.5219
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6941
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:27:572021TueFeb2308:27:572021\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: 271.76s(wall), 268.52s(cpu)
|
|
Tue Feb 23 08:27:57 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|