538 lines
27 KiB
Plaintext
538 lines
27 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_wB97X-V_avtz.inp
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qchem CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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Q-Chem begins on Wed Apr 14 13:25:47 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem37667//
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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-wB97X-V
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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 = wB97X-V
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BASIS = aug-cc-pVTZ
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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-pVTZ
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There are 92 shells and 276 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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
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Correlation: 1.0000 wB97X-V
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Using SG-2 standard quadrature grid
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Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
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Grid used for NLC: SG-1 standard quadrature
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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-------------------------------------------------------
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OpenMP BLAS3 based DFT computing Module
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Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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-------------------------------------------------------
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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 -155.8465020122 1.20e-02
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2 -154.6427020420 7.86e-04
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3 -154.6608618621 4.80e-04
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4 -154.6692404816 6.96e-05
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5 -154.6694945417 7.81e-06
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6 -154.6694999750 2.57e-06
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7 -154.6695007214 6.97e-07
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8 -154.6695007758 1.24e-07
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9 -154.6695007753 1.71e-08
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10 -154.6695007958 3.79e-09
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11 -154.6695007982 1.24e-09
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12 -154.6695007847 1.73e-09
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13 -154.6695007660 6.24e-09
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14 -154.6695007721 2.41e-09
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15 -154.6695007839 1.73e-09
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16 -154.6695007799 1.09e-09
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17 -154.6695007803 1.67e-09
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18 -154.6695007794 2.08e-09
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19 -154.6695007892 1.40e-09
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20 -154.6695007762 3.38e-09
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21 -154.6695007927 1.08e-09
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22 -154.6695007879 2.79e-09
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23 -154.6695007926 1.23e-09
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24 -154.6695007942 2.13e-09
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25 -154.6695007810 1.33e-09
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26 -154.6695007803 4.28e-09
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27 -154.6695007806 1.77e-09
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28 -154.6695007899 8.98e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 396.02s wall 413.00s
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<S^2> = 2.005185329
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SCF energy in the final basis set = -154.6695007899
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Total energy in the final basis set = -154.6695007899
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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 0.004505 0.000709
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2 0 10 0.001457 0.000224
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3 0 10 0.000466 0.000089
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4 1 9 0.000209 0.000050
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5 4 6 0.000067 0.000019
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6 4 6 0.000036 0.000009
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7 6 4 0.000019 0.000004
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8 6 4 0.000009 0.000003
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9 10 0 0.000004 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) = 0.7431
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Total energy for state 1: -154.64219264 au
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<S**2> : 0.0247
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S( 1) --> S( 1) amplitude = 0.6924 alpha
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S( 2) --> S( 2) amplitude = 0.6924 alpha
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Excited state 2: excitation energy (eV) = 0.7696
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Total energy for state 2: -154.64121945 au
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<S**2> : 2.0081
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S( 1) --> S( 1) amplitude = 0.6956 alpha
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S( 2) --> S( 2) amplitude = -0.6956 alpha
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Excited state 3: excitation energy (eV) = 1.3148
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Total energy for state 3: -154.62118394 au
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<S**2> : 0.0119
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S( 1) --> S( 2) amplitude = 0.6975 alpha
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S( 2) --> S( 1) amplitude = -0.6975 alpha
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Excited state 4: excitation energy (eV) = 1.4049
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Total energy for state 4: -154.61787274 au
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<S**2> : 0.0096
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S( 1) --> S( 2) amplitude = 0.6978 alpha
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S( 2) --> S( 1) amplitude = 0.6978 alpha
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Excited state 5: excitation energy (eV) = 4.9348
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Total energy for state 5: -154.48815068 au
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<S**2> : 1.0101
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S( 2) --> V( 1) amplitude = 0.9140 alpha
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S( 2) --> V( 14) amplitude = -0.3688 alpha
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Excited state 6: excitation energy (eV) = 4.9348
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Total energy for state 6: -154.48815068 au
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<S**2> : 1.0101
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S( 1) --> V( 1) amplitude = 0.9140 alpha
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S( 1) --> V( 14) amplitude = -0.3688 alpha
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Excited state 7: excitation energy (eV) = 5.2822
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Total energy for state 7: -154.47538461 au
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<S**2> : 1.0155
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S( 1) --> V( 2) amplitude = 0.6122 alpha
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S( 1) --> V( 7) amplitude = -0.3027 alpha
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S( 2) --> V( 3) amplitude = 0.6122 alpha
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S( 2) --> V( 8) amplitude = 0.3027 alpha
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Excited state 8: excitation energy (eV) = 5.3683
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Total energy for state 8: -154.47221895 au
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<S**2> : 1.0095
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S( 1) --> V( 2) amplitude = 0.6233 alpha
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S( 1) --> V( 7) amplitude = -0.2815 alpha
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S( 2) --> V( 3) amplitude = -0.6233 alpha
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S( 2) --> V( 8) amplitude = -0.2815 alpha
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Excited state 9: excitation energy (eV) = 5.4313
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Total energy for state 9: -154.46990449 au
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<S**2> : 1.0097
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S( 1) --> V( 3) amplitude = 0.6127 alpha
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S( 1) --> V( 8) amplitude = 0.3190 alpha
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S( 2) --> V( 2) amplitude = 0.6127 alpha
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S( 2) --> V( 7) amplitude = -0.3190 alpha
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Excited state 10: excitation energy (eV) = 5.5152
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Total energy for state 10: -154.46681976 au
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<S**2> : 1.0058
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S( 1) --> V( 3) amplitude = -0.6247 alpha
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S( 1) --> V( 8) amplitude = -0.2978 alpha
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S( 2) --> V( 2) amplitude = 0.6247 alpha
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S( 2) --> V( 7) amplitude = -0.2978 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 888.87s
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System time 0.00s
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Wall time 893.61s
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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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-10.291 -10.290 -10.290 -10.290 -1.025 -0.779 -0.779 -0.641
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278
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2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
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-- Virtual --
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0.031 0.038 0.038 0.050 0.091 0.101 0.108 0.108
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4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
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0.110 0.111 0.115 0.115 0.127 0.134 0.139 0.139
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1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
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0.161 0.167 0.210 0.210 0.235 0.243 0.243 0.257
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2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
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0.268 0.285 0.299 0.312 0.312 0.322 0.322 0.323
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3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
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0.330 0.346 0.372 0.379 0.379 0.382 0.400 0.400
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1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
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0.419 0.437 0.437 0.457 0.458 0.458 0.470 0.473
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10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g
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0.482 0.486 0.492 0.492 0.520 0.542 0.552 0.563
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4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
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0.563 0.579 0.627 0.646 0.646 0.657 0.693 0.701
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5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
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0.703 0.703 0.721 0.721 0.751 0.800 0.812 0.812
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15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
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0.828 0.835 0.867 0.885 0.886 0.888 0.888 0.901
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2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu
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0.901 0.933 0.948 0.965 0.974 0.974 0.998 0.998
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17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
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1.010 1.055 1.055 1.062 1.076 1.090 1.090 1.127
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|
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 13 B1g
|
|
1.129 1.129 1.139 1.157 1.157 1.198 1.201 1.201
|
|
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
|
|
1.227 1.227 1.275 1.276 1.309 1.335 1.364 1.364
|
|
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
|
|
1.367 1.370 1.441 1.441 1.452 1.467 1.486 1.506
|
|
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
|
|
1.506 1.574 1.614 1.623 1.623 1.627 1.695 1.710
|
|
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
|
|
1.710 1.738 1.757 1.757 1.771 1.779 1.846 1.863
|
|
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
|
|
1.863 1.868 1.868 1.887 1.955 1.955 1.955 1.990
|
|
13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g
|
|
1.997 2.062 2.097 2.097 2.142 2.142 2.228 2.263
|
|
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
|
|
2.272 2.275 2.275 2.450 2.474 2.518 2.567 2.708
|
|
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
|
|
2.708 2.770 2.771 2.924 2.924 2.926 2.938 3.008
|
|
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
|
|
3.020 3.026 3.036 3.072 3.072 3.160 3.186 3.186
|
|
13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
|
|
3.274 3.274 3.311 3.330 3.345 3.363 3.363 3.365
|
|
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
|
|
3.389 3.405 3.405 3.511 3.549 3.549 3.595 3.595
|
|
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
|
|
3.598 3.636 3.702 3.713 3.716 3.716 3.724 3.724
|
|
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
|
|
3.746 3.799 3.799 3.827 3.887 3.894 3.963 3.966
|
|
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
|
|
3.966 4.012 4.012 4.088 4.088 4.104 4.137 4.142
|
|
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
|
|
4.255 4.334 4.334 4.356 4.356 4.408 4.423 4.433
|
|
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
|
|
4.532 4.532 4.571 4.630 4.755 4.755 4.774 4.835
|
|
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
|
|
4.846 4.849 4.902 4.922 4.922 5.131 5.136 5.246
|
|
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
|
|
5.291 5.291 5.414 5.414 5.538 5.633 5.664 5.664
|
|
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
|
|
5.734 5.965 6.021 6.021 6.197 6.634 6.634 6.868
|
|
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
|
|
7.387 14.285 15.074 16.472 16.472
|
|
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.285 -10.285 -10.285 -10.284 -1.003 -0.752 -0.752 -0.632
|
|
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
|
|
-0.622 -0.494 -0.460 -0.460 -0.422
|
|
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
|
|
-- Virtual --
|
|
0.009 0.009 0.034 0.039 0.039 0.051 0.096 0.103
|
|
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
|
|
0.110 0.110 0.114 0.126 0.126 0.129 0.133 0.136
|
|
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
|
|
0.141 0.141 0.169 0.213 0.213 0.219 0.239 0.249
|
|
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
|
|
0.249 0.262 0.273 0.286 0.304 0.315 0.315 0.325
|
|
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
|
|
0.328 0.328 0.336 0.348 0.374 0.384 0.384 0.399
|
|
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
|
|
0.407 0.407 0.420 0.442 0.442 0.461 0.461 0.467
|
|
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
|
|
0.473 0.480 0.487 0.492 0.495 0.495 0.528 0.543
|
|
4 B2g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
|
|
0.555 0.568 0.568 0.582 0.630 0.649 0.649 0.656
|
|
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
|
|
0.694 0.706 0.706 0.707 0.729 0.729 0.755 0.813
|
|
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
|
|
0.816 0.816 0.844 0.852 0.881 0.889 0.891 0.892
|
|
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg
|
|
0.892 0.901 0.901 0.936 0.951 0.975 0.982 0.982
|
|
7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
|
|
1.006 1.006 1.014 1.058 1.058 1.063 1.077 1.093
|
|
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
|
|
1.093 1.126 1.131 1.131 1.142 1.170 1.170 1.204
|
|
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
|
|
1.204 1.204 1.227 1.227 1.275 1.281 1.314 1.334
|
|
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
|
|
1.366 1.366 1.372 1.377 1.446 1.446 1.456 1.470
|
|
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
|
|
1.494 1.526 1.526 1.574 1.624 1.630 1.630 1.635
|
|
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
|
|
1.706 1.717 1.717 1.741 1.763 1.763 1.783 1.788
|
|
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
|
|
1.855 1.872 1.872 1.876 1.876 1.894 1.961 1.963
|
|
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
|
|
1.963 1.996 1.999 2.070 2.106 2.106 2.147 2.147
|
|
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
|
|
2.241 2.273 2.282 2.282 2.284 2.469 2.481 2.519
|
|
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
|
|
2.591 2.719 2.719 2.778 2.778 2.945 2.951 2.953
|
|
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
|
|
2.953 3.022 3.035 3.054 3.056 3.078 3.078 3.171
|
|
15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
|
|
3.200 3.200 3.292 3.292 3.318 3.335 3.368 3.370
|
|
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g
|
|
3.382 3.382 3.406 3.425 3.425 3.522 3.565 3.565
|
|
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
|
|
3.606 3.606 3.609 3.656 3.723 3.723 3.735 3.735
|
|
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg
|
|
3.740 3.740 3.753 3.810 3.810 3.834 3.899 3.899
|
|
35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
|
|
3.984 3.988 3.988 4.016 4.016 4.093 4.093 4.115
|
|
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
|
|
4.158 4.166 4.270 4.338 4.338 4.368 4.368 4.415
|
|
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
|
|
4.436 4.449 4.549 4.549 4.580 4.634 4.760 4.760
|
|
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
|
|
4.776 4.840 4.849 4.862 4.921 4.922 4.922 5.141
|
|
15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g
|
|
5.144 5.245 5.304 5.304 5.420 5.420 5.541 5.639
|
|
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
|
|
5.668 5.668 5.738 5.981 6.028 6.028 6.201 6.638
|
|
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
|
|
6.638 6.873 7.392 14.294 15.085 16.482 16.482
|
|
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.549600 0.518765
|
|
2 C -0.549600 0.518765
|
|
3 C -0.549600 0.518765
|
|
4 C -0.549600 0.518765
|
|
5 H 0.549600 -0.018765
|
|
6 H 0.549600 -0.018765
|
|
7 H 0.549600 -0.018765
|
|
8 H 0.549600 -0.018765
|
|
--------------------------------------------------------
|
|
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 -21.7897 XY -0.0000 YY -21.7897
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.2455
|
|
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 -110.3408 XXXY -0.0000 XXYY -45.8687
|
|
XYYY -0.0000 YYYY -110.3408 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -30.6890 XYZZ 0.0000 YYZZ -30.6890
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4018
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:47:352021WedApr1413:47:352021\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: 1308.00s(wall), 1286.13s(cpu)
|
|
Wed Apr 14 13:47:35 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
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