610 lines
33 KiB
Plaintext
610 lines
33 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_B3LYP_avqz.inp
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qchem CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/
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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 14:54:25 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem11839//
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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-B3LYP
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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 = B3LYP
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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 = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D4h NOp = 16
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-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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Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 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 -155.5466273263 6.66e-03
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2 -154.6554100358 7.79e-04
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3 -154.6199639963 9.35e-04
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4 -154.7376270940 5.06e-05
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5 -154.7379094107 1.10e-05
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6 -154.7379247127 1.56e-06
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7 -154.7379253905 4.06e-07
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8 -154.7379254377 6.98e-08
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9 -154.7379254376 8.56e-09
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10 -154.7379254379 9.22e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 740.60s wall 742.00s
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<S^2> = 2.005261501
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SCF energy in the final basis set = -154.7379254379
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Total energy in the final basis set = -154.7379254379
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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NRoots was altered as: 8 --> 10
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 10 0.001331 0.000288
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2 0 10 0.000098 0.000012
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3 4 6 0.000012 0.000002
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4 10 0 0.000003 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) = 0.9976
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Total energy for state 1: -154.70126427 au
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<S**2> : 2.0065
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S( 1) --> S( 1) amplitude = -0.7052 alpha
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S( 2) --> S( 2) amplitude = 0.7052 alpha
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Excited state 2: excitation energy (eV) = 1.0180
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Total energy for state 2: -154.70051522 au
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<S**2> : 0.0144
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S( 1) --> S( 1) amplitude = 0.7041 alpha
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S( 2) --> S( 2) amplitude = 0.7041 alpha
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Excited state 3: excitation energy (eV) = 1.4907
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Total energy for state 3: -154.68314444 au
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<S**2> : 0.0117
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S( 1) --> S( 2) amplitude = 0.7063 alpha
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S( 2) --> S( 1) amplitude = -0.7063 alpha
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Excited state 4: excitation energy (eV) = 1.5513
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Total energy for state 4: -154.68091783 au
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<S**2> : 0.0113
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S( 1) --> S( 2) amplitude = 0.7064 alpha
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S( 2) --> S( 1) amplitude = 0.7064 alpha
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Excited state 5: excitation energy (eV) = 4.3150
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Total energy for state 5: -154.57935335 au
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<S**2> : 1.0057
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S( 1) --> V( 1) amplitude = 0.9929 alpha
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Excited state 6: excitation energy (eV) = 4.3150
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Total energy for state 6: -154.57935335 au
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<S**2> : 1.0057
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S( 2) --> V( 1) amplitude = 0.9929 alpha
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Excited state 7: excitation energy (eV) = 4.6492
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Total energy for state 7: -154.56707010 au
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<S**2> : 1.0061
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S( 1) --> V( 2) amplitude = 0.6975 alpha
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S( 2) --> V( 3) amplitude = 0.6975 alpha
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Excited state 8: excitation energy (eV) = 4.6624
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Total energy for state 8: -154.56658359 au
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<S**2> : 1.0057
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S( 1) --> V( 2) amplitude = 0.6983 alpha
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S( 2) --> V( 3) amplitude = -0.6983 alpha
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Excited state 9: excitation energy (eV) = 4.7026
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Total energy for state 9: -154.56510828 au
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<S**2> : 1.0054
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S( 1) --> V( 3) amplitude = 0.6994 alpha
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S( 2) --> V( 2) amplitude = 0.6994 alpha
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Excited state 10: excitation energy (eV) = 4.7148
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Total energy for state 10: -154.56466000 au
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<S**2> : 1.0053
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S( 1) --> V( 3) amplitude = -0.7000 alpha
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S( 2) --> V( 2) amplitude = 0.7000 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 2881.99s
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System time 0.00s
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Wall time 2887.95s
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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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-10.194 -10.193 -10.193 -10.193 -0.892 -0.654 -0.654 -0.528
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191
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2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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-0.005 0.006 0.006 0.025 0.034 0.034 0.051 0.052
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
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0.061 0.061 0.062 0.062 0.075 0.077 0.086 0.086
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5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu
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0.098 0.122 0.145 0.151 0.151 0.153 0.153 0.169
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2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u
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0.178 0.178 0.202 0.204 0.204 0.205 0.209 0.209
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3 B2g 5 B1g 1 B1u 9 Eu 9 Eu 8 A1g 3 Eg 3 Eg
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0.221 0.241 0.249 0.249 0.256 0.256 0.268 0.283
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6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu
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0.283 0.292 0.314 0.314 0.321 0.333 0.339 0.339
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10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g 12 Eu 12 Eu
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0.347 0.354 0.354 0.357 0.360 0.360 0.361 0.393
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4 B2u 5 Eg 5 Eg 3 A2g 13 Eu 13 Eu 1 A1u 5 A2u
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0.407 0.417 0.417 0.431 0.440 0.442 0.457 0.474
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8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 5 B2g 15 Eu
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0.474 0.483 0.497 0.497 0.540 0.543 0.546 0.557
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15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu
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0.557 0.566 0.566 0.570 0.592 0.595 0.632 0.639
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16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
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0.639 0.647 0.647 0.668 0.672 0.687 0.702 0.702
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17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
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0.711 0.736 0.736 0.740 0.741 0.744 0.755 0.778
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15 A1g 19 Eu 19 Eu 12 B1g 3 B1u 7 B2g 6 B2u 2 A1u
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0.806 0.806 0.828 0.828 0.851 0.865 0.865 0.869
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20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu
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0.869 0.880 0.894 0.928 0.932 0.949 0.949 0.990
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21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g
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0.998 1.002 1.009 1.020 1.025 1.025 1.039 1.039
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7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
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1.042 1.042 1.092 1.096 1.114 1.123 1.126 1.135
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24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 15 B1g 10 A2u
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1.153 1.153 1.173 1.173 1.211 1.212 1.237 1.245
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25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 13 Eg
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1.245 1.255 1.302 1.335 1.335 1.369 1.369 1.379
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13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
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1.379 1.426 1.454 1.457 1.481 1.488 1.488 1.506
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14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
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1.515 1.553 1.557 1.557 1.596 1.638 1.651 1.658
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10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u
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1.673 1.673 1.675 1.680 1.680 1.680 1.725 1.725
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30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg
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1.730 1.749 1.853 1.853 1.863 1.863 1.876 1.884
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11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
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1.884 1.906 1.910 1.910 1.921 1.924 1.924 1.939
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17 Eg 11 B2u 6 B1u 12 B2g 13 A2u 33 Eu 33 Eu 24 A1g
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1.940 1.957 1.961 1.962 1.986 2.006 2.032 2.038
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20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u 13 B2g 18 Eg
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2.038 2.082 2.082 2.085 2.103 2.115 2.115 2.141
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18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu
|
|
2.141 2.157 2.191 2.201 2.201 2.228 2.228 2.230
|
|
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g
|
|
2.236 2.245 2.245 2.259 2.262 2.262 2.275 2.324
|
|
26 A1g 21 Eg 21 Eg 16 A2u 37 Eu 37 Eu 13 B2u 38 Eu
|
|
2.324 2.359 2.359 2.369 2.413 2.421 2.431 2.442
|
|
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
|
|
2.442 2.469 2.508 2.508 2.543 2.558 2.561 2.561
|
|
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg
|
|
2.573 2.585 2.624 2.624 2.625 2.643 2.667 2.667
|
|
15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g
|
|
2.680 2.718 2.843 2.850 2.857 2.857 2.885 2.885
|
|
14 A2g 16 B2g 25 B1g 29 A1g 17 B2g 15 A2g 42 Eu 42 Eu
|
|
2.898 2.898 2.900 2.961 2.970 3.018 3.018 3.040
|
|
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
|
|
3.070 3.070 3.235 3.235 3.236 3.254 3.254 3.256
|
|
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
|
|
3.322 3.362 3.386 3.386 3.420 3.429 3.429 3.483
|
|
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
|
|
3.483 3.514 3.514 3.555 3.556 3.564 3.659 3.673
|
|
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
|
|
3.692 3.692 3.715 3.737 3.777 3.777 3.784 3.784
|
|
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
|
|
3.792 3.837 3.896 3.984 3.991 3.991 4.042 4.042
|
|
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
|
|
4.057 4.103 4.108 4.144 4.144 4.191 4.243 4.249
|
|
33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
|
|
4.340 4.340 4.366 4.386 4.394 4.442 4.442 4.571
|
|
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
|
|
4.571 4.594 4.729 4.762 4.762 4.775 4.928 4.942
|
|
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
|
|
5.059 5.059 5.160 5.251 5.311 5.320 5.410 5.416
|
|
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
|
|
5.532 5.556 5.581 5.708 5.708 5.727 5.727 5.763
|
|
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
|
|
5.763 5.815 5.861 5.954 5.960 5.981 6.013 6.013
|
|
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg
|
|
6.019 6.019 6.030 6.095 6.095 6.106 6.129 6.129
|
|
57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
|
|
6.193 6.196 6.199 6.273 6.273 6.274 6.327 6.346
|
|
22 B2u 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g
|
|
6.356 6.360 6.360 6.383 6.383 6.400 6.400 6.480
|
|
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
|
|
6.508 6.517 6.544 6.544 6.579 6.644 6.644 6.662
|
|
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
|
|
6.690 6.712 6.714 6.714 6.783 6.787 6.787 6.895
|
|
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
|
|
6.904 6.914 6.914 6.961 7.005 7.005 7.098 7.126
|
|
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
|
|
7.126 7.135 7.136 7.155 7.282 7.282 7.411 7.411
|
|
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
|
|
7.441 7.491 7.503 7.503 7.546 7.550 7.626 7.673
|
|
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
|
|
7.728 7.749 7.749 7.862 7.886 7.886 7.900 7.970
|
|
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
|
|
7.970 7.988 8.167 8.198 8.236 8.275 8.314 8.314
|
|
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
|
|
8.362 8.362 8.420 8.420 8.499 8.524 8.524 8.578
|
|
69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g
|
|
8.579 8.612 8.678 8.678 8.819 8.819 8.886 8.913
|
|
42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
|
|
9.035 9.060 9.128 9.128 9.143 9.143 9.146 9.156
|
|
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
|
|
9.263 9.271 9.271 9.348 9.422 9.422 9.566 9.612
|
|
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
|
|
9.736 9.753 9.762 9.782 9.782 9.808 9.819 10.082
|
|
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
|
|
10.082 10.223 10.223 10.325 10.325 10.401 10.476 10.629
|
|
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
|
|
10.750 10.902 10.902 11.149 11.230 11.366 11.366 12.229
|
|
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
|
|
12.324 12.913 12.913 13.789 24.989 25.150 25.178 25.178
|
|
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.186 -10.186 -10.186 -10.185 -0.870 -0.630 -0.630 -0.521
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.510 -0.392 -0.363 -0.363 -0.329
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
-0.079 -0.079 -0.005 0.007 0.007 0.025 0.036 0.051
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
|
0.053 0.062 0.062 0.067 0.067 0.075 0.076 0.079
|
|
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 6 A1g 4 B1g
|
|
0.086 0.086 0.121 0.122 0.148 0.154 0.154 0.157
|
|
6 Eu 6 Eu 1 A2g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu
|
|
0.157 0.171 0.178 0.183 0.206 0.206 0.206 0.207
|
|
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 9 Eu 9 Eu 1 B1u
|
|
0.217 0.217 0.223 0.242 0.250 0.250 0.258 0.270
|
|
3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u
|
|
0.272 0.292 0.293 0.293 0.314 0.314 0.321 0.341
|
|
4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu
|
|
0.341 0.344 0.349 0.356 0.356 0.361 0.363 0.363
|
|
12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu
|
|
0.363 0.401 0.411 0.418 0.418 0.432 0.440 0.442
|
|
13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g
|
|
0.457 0.476 0.476 0.486 0.509 0.509 0.548 0.558
|
|
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
|
|
0.561 0.561 0.561 0.572 0.572 0.580 0.594 0.598
|
|
16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
|
|
0.634 0.640 0.640 0.652 0.652 0.673 0.680 0.694
|
|
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
|
|
0.709 0.709 0.711 0.738 0.738 0.743 0.744 0.747
|
|
18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g
|
|
0.760 0.781 0.809 0.809 0.837 0.837 0.862 0.870
|
|
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg
|
|
0.870 0.871 0.871 0.885 0.905 0.928 0.934 0.952
|
|
10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu
|
|
0.952 0.991 0.999 1.005 1.018 1.024 1.043 1.043
|
|
22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu
|
|
1.045 1.045 1.045 1.045 1.098 1.104 1.119 1.125
|
|
24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g
|
|
1.136 1.152 1.162 1.162 1.181 1.181 1.213 1.221
|
|
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
|
|
1.241 1.257 1.257 1.261 1.308 1.341 1.341 1.373
|
|
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
|
|
1.373 1.386 1.386 1.440 1.459 1.472 1.491 1.491
|
|
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
|
|
1.495 1.509 1.521 1.557 1.561 1.561 1.596 1.639
|
|
4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g
|
|
1.661 1.667 1.678 1.678 1.678 1.682 1.688 1.688
|
|
5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu
|
|
1.730 1.730 1.741 1.756 1.863 1.863 1.865 1.865
|
|
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
|
|
1.878 1.891 1.891 1.914 1.920 1.921 1.923 1.927
|
|
23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu
|
|
1.927 1.946 1.949 1.964 1.965 1.968 1.990 2.025
|
|
33 Eu 20 B1g 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u
|
|
2.034 2.049 2.049 2.093 2.104 2.104 2.108 2.129
|
|
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu
|
|
2.129 2.149 2.149 2.171 2.205 2.206 2.206 2.237
|
|
34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g
|
|
2.249 2.252 2.252 2.260 2.260 2.268 2.268 2.272
|
|
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
|
|
2.303 2.330 2.330 2.372 2.372 2.378 2.428 2.438
|
|
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g
|
|
2.451 2.453 2.453 2.480 2.522 2.522 2.562 2.564
|
|
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g
|
|
2.573 2.573 2.581 2.595 2.633 2.633 2.646 2.655
|
|
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
|
|
2.676 2.677 2.682 2.725 2.853 2.854 2.861 2.862
|
|
24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g
|
|
2.893 2.893 2.905 2.905 2.913 2.967 2.985 3.027
|
|
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
|
|
3.027 3.046 3.083 3.083 3.248 3.248 3.256 3.263
|
|
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
|
|
3.263 3.266 3.343 3.366 3.392 3.392 3.432 3.451
|
|
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
|
|
3.451 3.497 3.497 3.537 3.537 3.561 3.568 3.578
|
|
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
|
|
3.670 3.682 3.696 3.696 3.722 3.740 3.790 3.790
|
|
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
|
|
3.791 3.791 3.808 3.866 3.906 3.996 4.010 4.010
|
|
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
|
|
4.054 4.054 4.065 4.114 4.131 4.149 4.149 4.205
|
|
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
|
|
4.257 4.263 4.354 4.354 4.370 4.398 4.407 4.445
|
|
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
|
|
4.445 4.575 4.575 4.595 4.743 4.775 4.775 4.797
|
|
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
|
|
4.931 4.949 5.067 5.067 5.167 5.255 5.328 5.343
|
|
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
|
|
5.423 5.441 5.544 5.573 5.610 5.733 5.733 5.752
|
|
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
|
|
5.752 5.787 5.787 5.830 5.894 5.977 5.987 6.005
|
|
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
|
|
6.029 6.029 6.050 6.050 6.062 6.108 6.119 6.119
|
|
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
|
|
6.160 6.160 6.219 6.220 6.229 6.299 6.301 6.301
|
|
34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu
|
|
6.346 6.362 6.368 6.378 6.378 6.397 6.397 6.415
|
|
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
|
|
6.415 6.502 6.512 6.546 6.559 6.559 6.599 6.653
|
|
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
|
|
6.653 6.668 6.695 6.720 6.729 6.729 6.804 6.808
|
|
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
|
|
6.808 6.912 6.928 6.937 6.937 6.981 7.025 7.025
|
|
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
|
|
7.123 7.141 7.155 7.155 7.168 7.187 7.310 7.310
|
|
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
|
|
7.418 7.418 7.462 7.509 7.509 7.516 7.561 7.565
|
|
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
|
|
7.626 7.680 7.747 7.751 7.751 7.884 7.888 7.888
|
|
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
|
|
7.914 7.991 7.991 8.003 8.167 8.202 8.235 8.277
|
|
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
|
|
8.318 8.318 8.364 8.364 8.426 8.427 8.528 8.545
|
|
42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg
|
|
8.545 8.585 8.591 8.612 8.682 8.682 8.819 8.819
|
|
43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
|
|
8.885 8.914 9.037 9.062 9.130 9.130 9.143 9.143
|
|
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
|
|
9.147 9.165 9.266 9.272 9.272 9.362 9.425 9.425
|
|
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
|
|
9.566 9.614 9.739 9.758 9.773 9.786 9.786 9.806
|
|
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
|
|
9.822 10.082 10.082 10.235 10.235 10.325 10.325 10.403
|
|
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
|
|
10.475 10.628 10.750 10.904 10.904 11.163 11.233 11.367
|
|
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
|
|
11.367 12.230 12.323 12.912 12.912 13.790 24.999 25.161
|
|
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
|
|
25.189 25.189
|
|
80 Eu 80 Eu
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.601963 0.501531
|
|
2 C -0.601963 0.501531
|
|
3 C -0.601963 0.501531
|
|
4 C -0.601963 0.501531
|
|
5 H 0.601963 -0.001531
|
|
6 H 0.601963 -0.001531
|
|
7 H 0.601963 -0.001531
|
|
8 H 0.601963 -0.001531
|
|
--------------------------------------------------------
|
|
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 -22.0317 XY 0.0000 YY -22.0317
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.1399
|
|
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 -113.0206 XXXY 0.0000 XXYY -46.0390
|
|
XYYY -0.0000 YYYY -113.0206 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -30.9525 XYZZ -0.0000 YYZZ -30.9525
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6394
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:55:032021FriMar1915:55:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
|
|
|
|
Total job time: 3637.61s(wall), 3628.00s(cpu)
|
|
Fri Mar 19 15:55:03 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|