403 lines
18 KiB
Plaintext
403 lines
18 KiB
Plaintext
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Running Job 1 of 1 CBD_sf_td_PBE0_6_31G_d.inp
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qchem CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/
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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 12:03:24 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem35330//
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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-PBE0
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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 = PBE0
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BASIS = 6-31+G*
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PURECART = 1111
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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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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 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 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.37E-05
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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: 0.2500 Hartree-Fock + 0.7500 PBE
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Correlation: 1.0000 PBE
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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 -155.3698864975 3.99e-02
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2 -154.4418457186 3.35e-03
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3 -154.4410185410 3.49e-03
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4 -154.4847735497 1.65e-04
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5 -154.4848702000 3.85e-05
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6 -154.4848774234 8.04e-06
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7 -154.4848780538 9.52e-07
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8 -154.4848780624 1.06e-07
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9 -154.4848780624 9.14e-09
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10 -154.4848780626 1.28e-09
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11 -154.4848780624 2.00e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 3.80s wall 5.00s
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<S^2> = 2.005075494
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SCF energy in the final basis set = -154.4848780624
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Total energy in the final basis set = -154.4848780624
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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 0.004634 0.000958
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2 0 10 0.000454 0.000061
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3 2 8 0.000079 0.000022
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4 5 5 0.000017 0.000005
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5 10 0 0.000006 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = 1.0887
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Total energy for state 1: -154.44487013 au
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<S**2> : 2.0078
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S( 1) --> S( 1) amplitude = 0.7044 alpha
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S( 2) --> S( 2) amplitude = 0.7044 alpha
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Excited state 2: excitation energy (eV) = 1.1004
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Total energy for state 2: -154.44443911 au
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<S**2> : 0.0166
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S( 1) --> S( 1) amplitude = 0.7027 alpha
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S( 2) --> S( 2) amplitude = -0.7027 alpha
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Excited state 3: excitation energy (eV) = 1.7184
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Total energy for state 3: -154.42172633 au
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<S**2> : 0.0105
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S( 1) --> S( 2) amplitude = 0.7061 alpha
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S( 2) --> S( 1) amplitude = 0.7061 alpha
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Excited state 4: excitation energy (eV) = 1.7895
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Total energy for state 4: -154.41911555 au
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<S**2> : 0.0104
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S( 1) --> S( 2) amplitude = -0.7061 alpha
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S( 2) --> S( 1) amplitude = 0.7061 alpha
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Excited state 5: excitation energy (eV) = 5.1808
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Total energy for state 5: -154.29448883 au
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<S**2> : 1.0062
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S( 2) --> V( 1) amplitude = 0.9933 alpha
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Excited state 6: excitation energy (eV) = 5.1808
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Total energy for state 6: -154.29448883 au
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<S**2> : 1.0062
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S( 1) --> V( 1) amplitude = 0.9933 alpha
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Excited state 7: excitation energy (eV) = 5.3046
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Total energy for state 7: -154.28993623 au
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<S**2> : 1.0070
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S( 1) --> V( 2) amplitude = 0.7040 alpha
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S( 2) --> V( 3) amplitude = 0.7040 alpha
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Excited state 8: excitation energy (eV) = 5.3276
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Total energy for state 8: -154.28909169 au
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<S**2> : 1.0061
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S( 1) --> V( 2) amplitude = 0.7043 alpha
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S( 2) --> V( 3) amplitude = -0.7043 alpha
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Excited state 9: excitation energy (eV) = 5.3942
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Total energy for state 9: -154.28664656 au
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<S**2> : 1.0055
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S( 1) --> V( 3) amplitude = 0.7038 alpha
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S( 2) --> V( 2) amplitude = 0.7038 alpha
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Excited state 10: excitation energy (eV) = 5.4156
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Total energy for state 10: -154.28585915 au
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<S**2> : 1.0052
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S( 1) --> V( 3) amplitude = -0.7041 alpha
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S( 2) --> V( 2) amplitude = 0.7041 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 1.89s
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System time 0.00s
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Wall time 2.45s
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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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-10.252 -10.252 -10.252 -10.252 -0.921 -0.675 -0.675 -0.543
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1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
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-0.540 -0.414 -0.413 -0.379 -0.379 -0.199 -0.199
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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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0.028 0.033 0.033 0.045 0.056 0.066 0.084 0.088
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4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 2 B2g 5 A1g
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0.105 0.105 0.116 0.116 0.160 0.177 0.183 0.183
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2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
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0.214 0.218 0.229 0.229 0.276 0.311 0.311 0.340
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4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
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0.606 0.607 0.690 0.697 0.706 0.706 0.728 0.728
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6 B1g 3 B2g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
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0.755 0.823 0.852 0.908 0.908 0.925 1.027 1.053
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3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
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1.053 1.228 1.246 1.246 1.288 1.312 1.517 1.517
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11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
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1.619 1.654 1.861 1.975 1.983 1.983 2.170 2.170
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10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
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2.299 2.408 2.421 2.421 2.658 2.658 2.675 2.941
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1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
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3.060
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11 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-10.245 -10.244 -10.244 -10.244 -0.896 -0.648 -0.648 -0.534
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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 -0.401 -0.371 -0.371 -0.332
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2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
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-- Virtual --
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-0.063 -0.063 0.034 0.038 0.038 0.061 0.081 0.089
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1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
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0.101 0.104 0.121 0.121 0.125 0.125 0.181 0.194
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5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
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0.194 0.199 0.223 0.223 0.250 0.250 0.294 0.316
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6 Eu 2 B2u 6 A1g 4 B1g 7 Eu 7 Eu 5 B1g 8 Eu
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0.316 0.351 0.615 0.633 0.704 0.731 0.739 0.739
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8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
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0.750 0.750 0.798 0.839 0.858 0.918 0.918 0.933
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3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
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1.036 1.071 1.071 1.239 1.261 1.261 1.326 1.356
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9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
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1.558 1.558 1.625 1.680 1.867 2.012 2.012 2.026
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4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
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2.211 2.211 2.344 2.433 2.433 2.448 2.680 2.680
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5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
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2.718 2.948 3.068
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10 B1g 4 A2g 11 B1g
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--------------------------------------------------------------
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Ground-State Mulliken Net Atomic Charges
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Atom Charge (a.u.) Spin (a.u.)
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--------------------------------------------------------
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1 C -0.216436 0.532517
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2 C -0.216436 0.532517
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3 C -0.216436 0.532517
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4 C -0.216436 0.532517
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5 H 0.216436 -0.032517
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6 H 0.216436 -0.032517
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7 H 0.216436 -0.032517
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8 H 0.216436 -0.032517
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--------------------------------------------------------
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Sum of atomic charges = 0.000000
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Sum of spin charges = 2.000000
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-----------------------------------------------------------------
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Cartesian Multipole Moments
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-----------------------------------------------------------------
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Charge (ESU x 10^10)
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0.0000
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Dipole Moment (Debye)
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X 0.0000 Y 0.0000 Z 0.0000
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Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
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|
XX -21.6440 XY 0.0000 YY -21.6440
|
|
XZ 0.0000 YZ 0.0000 ZZ -27.4004
|
|
Octopole Moments (Debye-Ang^2)
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|
XXX 0.0000 XXY 0.0000 XYY 0.0000
|
|
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
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|
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ 0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -110.2810 XXXY 0.0000 XXYY -45.7508
|
|
XYYY 0.0000 YYYY -110.2810 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
XXZZ -31.1520 XYZZ 0.0000 YYZZ -31.1520
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|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.9813
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|
-----------------------------------------------------------------
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Archival summary:
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|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1412:03:322021WedApr1412:03:322021\0\\#,ProcedureUnspecified,6-31+G*,\\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\\\@
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Total job time: 8.07s(wall), 5.82s(cpu)
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Wed Apr 14 12:03:32 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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