660 lines
36 KiB
Plaintext
660 lines
36 KiB
Plaintext
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Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp
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qchem AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Fri Mar 19 12:16:28 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem10051//
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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-CIS
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = aug-cc-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 10
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVQZ
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There are 136 shells and 504 basis functions
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-12 yielded 9128 shell pairs
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There are 126416 function pairs ( 204748 Cartesian)
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Smallest overlap matrix eigenvalue = 5.72E-07
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Linear dependence detected in AO basis
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Tighter screening thresholds may be required for diffuse basis sets
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Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
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Number of orthogonalized atomic orbitals = 503
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Maximum deviation from orthogonality = 3.302E-10
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.1875740567 7.11e-03
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2 -153.6680978733 4.95e-04
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3 -153.7111304478 1.33e-04
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4 -153.7148755258 4.40e-05
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5 -153.7151574374 1.14e-05
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6 -153.7151987000 5.15e-06
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7 -153.7152104919 1.86e-06
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8 -153.7152122682 3.62e-07
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9 -153.7152123297 7.24e-08
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10 -153.7152123304 1.36e-08
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11 -153.7152123324 2.97e-09
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12 -153.7152123309 6.26e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 859.67s wall 861.00s
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<S^2> = 2.018921363
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SCF energy in the final basis set = -153.7152123309
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Total energy in the final basis set = -153.7152123309
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Spin-flip UCIS calculation will be performed
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CIS energy converged when residual is below 10e- 6
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NRoots was altered as: 10 --> 12
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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 12 0.005926 0.001213
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2 0 12 0.002928 0.000584
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3 0 12 0.000953 0.000108
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4 0 12 0.000760 0.000259
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5 1 11 0.000300 0.000111
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6 4 8 0.000161 0.000062
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7 5 7 0.000117 0.000049
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8 7 5 0.000077 0.000034
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9 10 2 0.000030 0.000012
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10 10 2 0.000012 0.000003
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11 12 0 0.000008 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS 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) = -0.1023
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Total energy for state 1: -153.71897059 au
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<S**2> : 0.1140
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S( 1) --> V( 3) amplitude = 0.4939 alpha
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S( 1) --> V( 14) amplitude = -0.4441 alpha
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S( 2) --> V( 4) amplitude = 0.4939 alpha
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S( 2) --> V( 15) amplitude = -0.4441 alpha
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Excited state 2: excitation energy (eV) = 0.2036
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Total energy for state 2: -153.70772944 au
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<S**2> : 2.0534
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S( 1) --> V( 3) amplitude = 0.5092 alpha
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S( 1) --> V( 14) amplitude = -0.4522 alpha
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S( 2) --> V( 4) amplitude = -0.5092 alpha
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S( 2) --> V( 15) amplitude = 0.4522 alpha
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Excited state 3: excitation energy (eV) = 2.4751
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Total energy for state 3: -153.62425279 au
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<S**2> : 0.0503
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S( 1) --> V( 4) amplitude = -0.5487 alpha
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S( 1) --> V( 15) amplitude = 0.4247 alpha
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S( 2) --> V( 3) amplitude = 0.5487 alpha
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S( 2) --> V( 14) amplitude = -0.4247 alpha
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Excited state 4: excitation energy (eV) = 2.9538
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Total energy for state 4: -153.60666302 au
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<S**2> : 0.0392
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S( 1) --> V( 4) amplitude = 0.5573 alpha
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S( 1) --> V( 15) amplitude = -0.4188 alpha
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S( 2) --> V( 3) amplitude = 0.5573 alpha
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S( 2) --> V( 14) amplitude = -0.4188 alpha
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Excited state 5: excitation energy (eV) = 5.1197
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Total energy for state 5: -153.52706745 au
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<S**2> : 1.0263
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S( 2) --> S( 1) amplitude = 0.8617 alpha
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S( 2) --> V( 9) amplitude = -0.1917 alpha
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S( 2) --> V( 16) amplitude = -0.4101 alpha
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Excited state 6: excitation energy (eV) = 5.1197
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Total energy for state 6: -153.52706745 au
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<S**2> : 1.0263
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S( 1) --> S( 1) amplitude = 0.8617 alpha
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S( 1) --> V( 9) amplitude = -0.1917 alpha
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S( 1) --> V( 16) amplitude = -0.4101 alpha
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Excited state 7: excitation energy (eV) = 5.4492
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Total energy for state 7: -153.51495926 au
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<S**2> : 1.0321
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S( 1) --> S( 2) amplitude = -0.5757 alpha
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S( 1) --> V( 7) amplitude = -0.3238 alpha
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S( 1) --> V( 11) amplitude = -0.1548 alpha
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S( 2) --> V( 1) amplitude = 0.5757 alpha
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S( 2) --> V( 8) amplitude = 0.3238 alpha
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S( 2) --> V( 12) amplitude = 0.1548 alpha
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Excited state 8: excitation energy (eV) = 5.5555
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Total energy for state 8: -153.51105247 au
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<S**2> : 1.0266
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S( 1) --> S( 2) amplitude = 0.5906 alpha
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S( 1) --> V( 7) amplitude = 0.2973 alpha
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S( 1) --> V( 11) amplitude = 0.1697 alpha
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S( 2) --> V( 1) amplitude = 0.5906 alpha
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S( 2) --> V( 8) amplitude = 0.2973 alpha
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S( 2) --> V( 12) amplitude = 0.1697 alpha
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Excited state 9: excitation energy (eV) = 5.7051
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Total energy for state 9: -153.50555304 au
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<S**2> : 1.0239
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S( 1) --> V( 1) amplitude = 0.5950 alpha
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S( 1) --> V( 8) amplitude = 0.3303 alpha
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S( 2) --> S( 2) amplitude = -0.5950 alpha
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S( 2) --> V( 7) amplitude = -0.3303 alpha
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Excited state 10: excitation energy (eV) = 5.8028
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Total energy for state 10: -153.50196327 au
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<S**2> : 1.0210
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S( 1) --> V( 1) amplitude = 0.6112 alpha
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S( 1) --> V( 8) amplitude = 0.3023 alpha
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S( 2) --> S( 2) amplitude = 0.6112 alpha
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S( 2) --> V( 7) amplitude = 0.3023 alpha
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Excited state 11: excitation energy (eV) = 6.2148
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Total energy for state 11: -153.48682183 au
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<S**2> : 1.0280
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S( 2) --> V( 2) amplitude = 0.4315 alpha
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S( 2) --> V( 9) amplitude = 0.7382 alpha
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S( 2) --> V( 13) amplitude = -0.2634 alpha
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S( 2) --> V( 20) amplitude = -0.3190 alpha
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S( 2) --> V( 28) amplitude = -0.1860 alpha
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Excited state 12: excitation energy (eV) = 6.2148
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Total energy for state 12: -153.48682183 au
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<S**2> : 1.0280
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S( 1) --> V( 2) amplitude = 0.4315 alpha
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S( 1) --> V( 9) amplitude = -0.7382 alpha
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S( 1) --> V( 13) amplitude = -0.2634 alpha
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S( 1) --> V( 20) amplitude = 0.3190 alpha
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S( 1) --> V( 28) amplitude = 0.1860 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 8118.91s
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System time 0.00s
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Wall time 8159.64s
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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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-11.249 -11.248 -11.248 -11.247 -1.191 -0.897 -0.897 -0.717
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
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-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
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3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.027 0.032 0.032 0.044 0.078 0.085 0.094 0.094
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg
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0.097 0.097 0.099 0.109 0.118 0.119 0.119 0.121
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5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
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0.141 0.170 0.197 0.197 0.228 0.230 0.230 0.230
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1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 3 A2u 8 Eu 8 Eu
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0.244 0.245 0.262 0.262 0.274 0.274 0.275 0.279
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3 B2g 5 B1g 6 B1g 8 A1g 3 Eg 3 Eg 1 B1u 9 Eu
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0.279 0.301 0.301 0.320 0.325 0.333 0.356 0.356
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9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu
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0.358 0.368 0.385 0.393 0.394 0.394 0.410 0.410
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4 A2u 4 B2g 10 A1g 4 B2u 11 Eu 11 Eu 12 Eu 12 Eu
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0.411 0.417 0.417 0.431 0.431 0.439 0.471 0.478
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1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 7 B1g 8 B1g 3 A2g
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0.488 0.490 0.493 0.493 0.506 0.532 0.546 0.576
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5 A2u 9 B1g 14 Eu 14 Eu 4 A2g 11 A1g 5 B2g 15 Eu
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0.576 0.586 0.594 0.594 0.654 0.666 0.667 0.680
|
|
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u 2 B1u 7 Eg
|
|
0.680 0.691 0.693 0.700 0.700 0.739 0.741 0.745
|
|
7 Eg 13 A1g 10 B1g 16 Eu 16 Eu 5 A2g 14 A1g 17 Eu
|
|
0.745 0.751 0.751 0.775 0.797 0.805 0.805 0.809
|
|
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 15 A1g
|
|
0.818 0.841 0.843 0.843 0.852 0.854 0.865 0.888
|
|
7 A2u 3 B1u 19 Eu 19 Eu 7 B2g 6 B2u 12 B1g 2 A1u
|
|
0.941 0.941 0.949 0.949 0.968 0.968 0.985 0.985
|
|
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 10 Eg 10 Eg
|
|
0.991 1.015 1.025 1.031 1.069 1.069 1.119 1.120
|
|
8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu 3 A1u 14 B1g
|
|
1.129 1.136 1.147 1.152 1.166 1.166 1.191 1.191
|
|
17 A1g 8 B2g 7 B2u 7 A2g 23 Eu 23 Eu 11 Eg 11 Eg
|
|
1.209 1.209 1.236 1.258 1.261 1.263 1.267 1.299
|
|
24 Eu 24 Eu 4 B1u 15 B1g 18 A1g 8 B2u 9 A2u 25 Eu
|
|
1.299 1.318 1.319 1.319 1.356 1.364 1.366 1.402
|
|
25 Eu 10 A2u 12 Eg 12 Eg 8 A2g 9 B2g 19 A1g 13 Eg
|
|
1.402 1.413 1.440 1.499 1.499 1.525 1.525 1.538
|
|
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
|
|
1.538 1.606 1.616 1.638 1.638 1.652 1.654 1.657
|
|
14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 4 A1u 11 A2u 20 A1g
|
|
1.667 1.727 1.727 1.756 1.780 1.800 1.824 1.838
|
|
10 B2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g 5 B1u 30 Eu
|
|
1.838 1.851 1.852 1.861 1.882 1.882 1.885 1.885
|
|
30 Eu 10 A2g 19 B1g 12 A2u 31 Eu 31 Eu 15 Eg 15 Eg
|
|
1.950 1.985 2.015 2.015 2.031 2.036 2.036 2.050
|
|
11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg 16 Eg 17 Eg
|
|
2.050 2.075 2.089 2.099 2.112 2.114 2.121 2.123
|
|
17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g 5 A1u 6 B1u
|
|
2.133 2.133 2.133 2.160 2.173 2.229 2.229 2.235
|
|
24 A1g 33 Eu 33 Eu 21 B1g 25 A1g 18 Eg 18 Eg 12 B2u
|
|
2.236 2.248 2.312 2.312 2.322 2.323 2.323 2.338
|
|
14 A2u 13 B2g 34 Eu 34 Eu 14 B2g 19 Eg 19 Eg 35 Eu
|
|
2.338 2.372 2.372 2.382 2.421 2.431 2.446 2.446
|
|
35 Eu 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u 37 Eu 37 Eu
|
|
2.452 2.455 2.455 2.460 2.473 2.473 2.515 2.542
|
|
26 A1g 20 Eg 20 Eg 16 A2u 21 Eg 21 Eg 13 B2u 12 A2g
|
|
2.564 2.564 2.570 2.570 2.627 2.666 2.668 2.668
|
|
38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 23 B1g 39 Eu 39 Eu
|
|
2.679 2.697 2.731 2.731 2.748 2.766 2.797 2.797
|
|
27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 23 Eg 23 Eg
|
|
2.798 2.820 2.865 2.872 2.888 2.888 2.904 2.904
|
|
15 B2u 15 B2g 7 A1u 24 B1g 41 Eu 41 Eu 16 B2g 17 A2u
|
|
2.913 2.922 3.071 3.089 3.110 3.110 3.110 3.139
|
|
28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu 25 B1g 16 B2u
|
|
3.142 3.142 3.148 3.217 3.230 3.256 3.256 3.268
|
|
43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
|
|
3.317 3.317 3.499 3.499 3.499 3.499 3.504 3.533
|
|
44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg 9 B1u 31 A1g
|
|
3.572 3.654 3.658 3.685 3.685 3.713 3.713 3.762
|
|
27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg 26 Eg 47 Eu
|
|
3.762 3.801 3.801 3.805 3.806 3.820 3.914 3.938
|
|
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
|
|
3.996 3.996 4.009 4.031 4.041 4.041 4.066 4.101
|
|
48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu 29 B1g 50 Eu
|
|
4.101 4.159 4.185 4.250 4.272 4.272 4.297 4.297
|
|
50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
|
|
4.360 4.395 4.419 4.452 4.452 4.493 4.508 4.559
|
|
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g
|
|
4.632 4.632 4.669 4.698 4.731 4.738 4.738 4.894
|
|
30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu 52 Eu 20 B2g
|
|
4.902 4.902 5.014 5.088 5.091 5.091 5.205 5.263
|
|
53 Eu 53 Eu 20 B2u 32 B1g 54 Eu 54 Eu 19 A2g 33 B1g
|
|
5.360 5.360 5.476 5.565 5.665 5.677 5.763 5.776
|
|
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
|
|
5.897 5.930 5.955 6.067 6.067 6.093 6.093 6.134
|
|
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
|
|
6.134 6.199 6.261 6.314 6.365 6.397 6.397 6.413
|
|
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u
|
|
6.414 6.422 6.422 6.449 6.449 6.508 6.536 6.536
|
|
24 A2u 33 Eg 33 Eg 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
|
|
6.559 6.576 6.665 6.665 6.674 6.677 6.678 6.712
|
|
35 B1g 13 B1u 59 Eu 59 Eu 22 B2u 24 B2g 21 A2g 25 A2u
|
|
6.729 6.729 6.730 6.771 6.771 6.779 6.779 6.832
|
|
35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg 36 Eg 23 B2u
|
|
6.875 6.925 6.935 6.935 6.989 6.989 6.995 7.036
|
|
36 B1g 14 B1u 61 Eu 61 Eu 37 Eg 37 Eg 40 A1g 22 A2g
|
|
7.054 7.067 7.067 7.083 7.149 7.201 7.201 7.263
|
|
25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u
|
|
7.307 7.312 7.312 7.341 7.392 7.392 7.504 7.556
|
|
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
|
|
7.556 7.557 7.566 7.577 7.699 7.699 7.813 7.816
|
|
39 Eg 24 B2u 27 A2u 42 A1g 40 Eg 40 Eg 25 B2u 65 Eu
|
|
7.816 7.906 7.906 7.912 7.972 7.990 8.052 8.055
|
|
65 Eu 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g 43 A1g 26 B2g
|
|
8.140 8.160 8.160 8.247 8.270 8.309 8.309 8.345
|
|
26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 40 B1g
|
|
8.363 8.363 8.554 8.557 8.604 8.634 8.664 8.664
|
|
41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g 42 Eg 42 Eg
|
|
8.775 8.783 8.783 8.835 8.926 8.926 8.927 8.979
|
|
27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg 28 B2u 42 B1g
|
|
9.020 9.045 9.045 9.045 9.186 9.186 9.258 9.280
|
|
45 A1g 70 Eu 70 Eu 26 A2g 71 Eu 71 Eu 16 B1u 43 B1g
|
|
9.451 9.498 9.505 9.516 9.516 9.523 9.557 9.557
|
|
46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u 72 Eu 72 Eu
|
|
9.661 9.663 9.663 9.754 9.820 9.820 10.010 10.031
|
|
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
|
|
10.133 10.164 10.177 10.229 10.250 10.250 10.304 10.512
|
|
29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu
|
|
10.512 10.644 10.644 10.807 10.807 10.819 10.898 11.048
|
|
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
|
|
11.252 11.335 11.335 11.571 11.706 11.811 11.811 12.658
|
|
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
|
|
12.855 13.448 13.448 14.314 26.098 26.268 26.293 26.293
|
|
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.238 -11.237 -11.237 -11.236 -1.145 -0.844 -0.844 -0.695
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.690 -0.536 -0.507 -0.507 -0.385
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
0.028 0.032 0.032 0.044 0.068 0.068 0.082 0.085
|
|
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
|
|
0.098 0.098 0.099 0.114 0.120 0.120 0.120 0.121
|
|
5 Eu 5 Eu 5 A1g 1 B2u 6 Eu 6 Eu 4 B1g 2 Eg
|
|
0.121 0.123 0.141 0.200 0.200 0.233 0.234 0.234
|
|
2 Eg 6 A1g 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu
|
|
0.235 0.245 0.249 0.258 0.263 0.264 0.281 0.281
|
|
3 A2u 3 B2g 5 B1g 2 B2u 6 B1g 8 A1g 9 Eu 9 Eu
|
|
0.284 0.292 0.292 0.309 0.309 0.320 0.328 0.358
|
|
1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 10 Eu
|
|
0.358 0.368 0.369 0.384 0.387 0.396 0.396 0.412
|
|
10 Eu 4 A2u 4 B2g 3 B2u 10 A1g 11 Eu 11 Eu 1 A1u
|
|
0.412 0.422 0.422 0.423 0.423 0.442 0.442 0.451
|
|
4 B2u 5 Eg 5 Eg 12 Eu 12 Eu 13 Eu 13 Eu 7 B1g
|
|
0.474 0.478 0.494 0.494 0.496 0.504 0.512 0.535
|
|
8 B1g 3 A2g 14 Eu 14 Eu 9 B1g 5 A2u 4 A2g 11 A1g
|
|
0.548 0.584 0.584 0.591 0.620 0.620 0.665 0.689
|
|
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 7 Eg
|
|
0.689 0.697 0.702 0.703 0.706 0.710 0.710 0.745
|
|
7 Eg 13 A1g 5 B2u 2 B1u 10 B1g 16 Eu 16 Eu 14 A1g
|
|
0.745 0.747 0.747 0.758 0.758 0.786 0.804 0.811
|
|
5 A2g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 15 A1g
|
|
0.815 0.815 0.835 0.846 0.846 0.849 0.854 0.860
|
|
18 Eu 18 Eu 7 A2u 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u
|
|
0.876 0.891 0.944 0.944 0.964 0.964 0.970 0.970
|
|
12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
|
|
0.991 0.991 1.006 1.016 1.031 1.033 1.073 1.073
|
|
10 Eg 10 Eg 8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu
|
|
1.122 1.136 1.138 1.140 1.155 1.158 1.172 1.172
|
|
3 A1u 17 A1g 14 B1g 8 B2g 7 A2g 7 B2u 23 Eu 23 Eu
|
|
1.214 1.214 1.221 1.221 1.257 1.261 1.264 1.274
|
|
24 Eu 24 Eu 11 Eg 11 Eg 4 B1u 15 B1g 18 A1g 9 A2u
|
|
1.279 1.311 1.311 1.328 1.328 1.336 1.360 1.366
|
|
8 B2u 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g
|
|
1.380 1.419 1.421 1.421 1.449 1.507 1.507 1.528
|
|
19 A1g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu
|
|
1.528 1.548 1.548 1.616 1.621 1.641 1.641 1.660
|
|
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 20 A1g
|
|
1.666 1.672 1.678 1.730 1.730 1.756 1.781 1.805
|
|
4 A1u 10 B2u 11 A2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g
|
|
1.836 1.842 1.842 1.853 1.855 1.871 1.888 1.888
|
|
5 B1u 30 Eu 30 Eu 10 A2g 19 B1g 12 A2u 15 Eg 15 Eg
|
|
1.889 1.889 1.962 1.991 2.017 2.017 2.036 2.042
|
|
31 Eu 31 Eu 11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg
|
|
2.042 2.061 2.061 2.079 2.093 2.111 2.114 2.115
|
|
16 Eg 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g
|
|
2.127 2.135 2.137 2.137 2.143 2.165 2.179 2.238
|
|
5 A1u 6 B1u 33 Eu 33 Eu 24 A1g 21 B1g 25 A1g 12 B2u
|
|
2.243 2.243 2.250 2.254 2.320 2.320 2.329 2.344
|
|
18 Eg 18 Eg 13 B2g 14 A2u 34 Eu 34 Eu 14 B2g 35 Eu
|
|
2.344 2.348 2.348 2.376 2.376 2.400 2.426 2.446
|
|
35 Eu 19 Eg 19 Eg 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u
|
|
2.455 2.455 2.461 2.472 2.476 2.476 2.487 2.487
|
|
37 Eu 37 Eu 26 A1g 16 A2u 20 Eg 20 Eg 21 Eg 21 Eg
|
|
2.540 2.547 2.572 2.572 2.579 2.579 2.642 2.674
|
|
13 B2u 12 A2g 38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 39 Eu
|
|
2.674 2.681 2.697 2.705 2.743 2.743 2.754 2.778
|
|
39 Eu 23 B1g 27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
|
|
2.807 2.807 2.807 2.827 2.879 2.881 2.899 2.899
|
|
15 B2u 23 Eg 23 Eg 15 B2g 24 B1g 7 A1u 41 Eu 41 Eu
|
|
2.909 2.915 2.921 2.925 3.073 3.093 3.115 3.115
|
|
16 B2g 17 A2u 28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu
|
|
3.116 3.147 3.149 3.149 3.151 3.222 3.243 3.261
|
|
25 B1g 16 B2u 43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg
|
|
3.261 3.273 3.324 3.324 3.505 3.505 3.509 3.509
|
|
24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg
|
|
3.518 3.540 3.584 3.660 3.662 3.689 3.689 3.728
|
|
9 B1u 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg
|
|
3.728 3.771 3.771 3.808 3.813 3.816 3.816 3.828
|
|
26 Eg 47 Eu 47 Eu 28 B1g 17 B2u 27 Eg 27 Eg 16 A2g
|
|
3.921 3.945 3.999 3.999 4.011 4.035 4.047 4.047
|
|
10 B1u 19 A2u 48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu
|
|
4.074 4.107 4.107 4.180 4.192 4.257 4.284 4.284
|
|
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
|
|
4.304 4.304 4.366 4.405 4.423 4.456 4.456 4.502
|
|
29 Eg 29 Eg 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u
|
|
4.520 4.568 4.640 4.640 4.680 4.704 4.736 4.740
|
|
10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu
|
|
4.740 4.895 4.905 4.905 5.020 5.101 5.101 5.102
|
|
52 Eu 20 B2g 53 Eu 53 Eu 20 B2u 54 Eu 54 Eu 32 B1g
|
|
5.206 5.267 5.364 5.364 5.481 5.568 5.674 5.690
|
|
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
|
|
5.771 5.788 5.904 5.941 5.970 6.080 6.080 6.105
|
|
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
|
|
6.105 6.146 6.146 6.208 6.277 6.325 6.377 6.403
|
|
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu
|
|
6.403 6.428 6.436 6.436 6.437 6.460 6.460 6.512
|
|
57 Eu 21 B2u 33 Eg 33 Eg 24 A2u 58 Eu 58 Eu 23 B2g
|
|
6.559 6.559 6.569 6.588 6.679 6.679 6.686 6.687
|
|
34 Eg 34 Eg 35 B1g 13 B1u 59 Eu 59 Eu 21 A2g 24 B2g
|
|
6.698 6.720 6.736 6.736 6.739 6.779 6.779 6.791
|
|
22 B2u 25 A2u 35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg
|
|
6.791 6.836 6.887 6.942 6.942 6.942 6.995 6.995
|
|
36 Eg 23 B2u 36 B1g 61 Eu 61 Eu 14 B1u 37 Eg 37 Eg
|
|
7.006 7.039 7.059 7.075 7.075 7.087 7.159 7.211
|
|
40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu
|
|
7.211 7.273 7.319 7.324 7.324 7.349 7.402 7.402
|
|
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
|
|
7.516 7.571 7.571 7.572 7.581 7.583 7.714 7.714
|
|
38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg
|
|
7.820 7.820 7.822 7.910 7.910 7.924 7.980 7.996
|
|
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g
|
|
8.055 8.056 8.150 8.162 8.162 8.258 8.277 8.311
|
|
43 A1g 26 B2g 26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu
|
|
8.311 8.351 8.373 8.373 8.556 8.558 8.604 8.635
|
|
68 Eu 40 B1g 41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g
|
|
8.665 8.665 8.777 8.784 8.784 8.839 8.936 8.936
|
|
42 Eg 42 Eg 27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg
|
|
8.941 8.985 9.024 9.046 9.047 9.047 9.186 9.186
|
|
28 B2u 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
|
|
9.258 9.281 9.452 9.500 9.506 9.516 9.516 9.526
|
|
16 B1u 43 B1g 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u
|
|
9.559 9.559 9.662 9.665 9.665 9.760 9.820 9.820
|
|
72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
|
|
10.010 10.033 10.133 10.166 10.182 10.229 10.252 10.252
|
|
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu
|
|
10.306 10.513 10.513 10.649 10.649 10.807 10.807 10.821
|
|
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
|
|
10.898 11.049 11.252 11.336 11.336 11.576 11.708 11.812
|
|
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
|
|
11.812 12.659 12.856 13.449 13.449 14.315 26.104 26.275
|
|
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
|
|
26.299 26.299
|
|
80 Eu 80 Eu
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.643794 0.537460
|
|
2 C -0.643794 0.537460
|
|
3 C -0.643794 0.537460
|
|
4 C -0.643794 0.537460
|
|
5 H 0.643794 -0.037460
|
|
6 H 0.643794 -0.037460
|
|
7 H 0.643794 -0.037460
|
|
8 H 0.643794 -0.037460
|
|
--------------------------------------------------------
|
|
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 -21.7051 XY 0.0000 YY -21.7051
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.6980
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX 0.0000 XXY -0.0000 XYY 0.0000
|
|
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
|
|
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
|
|
ZZZ -0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -108.3780 XXXY 0.0000 XXYY -45.3941
|
|
XYYY 0.0000 YYYY -108.3780 XXXZ -0.0000
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XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
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XXZZ -30.8469 XYZZ -0.0000 YYZZ -30.8469
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XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.7686
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-----------------------------------------------------------------
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Archival summary:
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1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1914:46:572021FriMar1914:46:572021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.715212\\@
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Total job time: 9028.75s(wall), 8984.01s(cpu)
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Fri Mar 19 14:46:57 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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*************************************************************
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