472 lines
21 KiB
Plaintext
472 lines
21 KiB
Plaintext
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Running Job 1 of 1 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp
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qchem 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/
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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 Mon Feb 1 09:57:44 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem16289//
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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-M06-2X
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = M06-2X
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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THRESH = 12
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PURECART = 1111
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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 = 20
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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 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 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) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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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 = 2.41E-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 = 0.0000000022 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
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Correlation: 1.0000 M06-2X
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Using SG-3 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 -155.6808274339 4.04e-02
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2 -154.5236869118 2.65e-03
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3 -154.5374122792 2.03e-03
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4 -154.5518353293 2.03e-04
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5 -154.5520318749 3.27e-05
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6 -154.5520384158 1.01e-05
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7 -154.5520393316 2.04e-06
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8 -154.5520393685 3.61e-07
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9 -154.5520393693 4.54e-08
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10 -154.5520393692 5.39e-09
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11 -154.5520393694 5.26e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 29.86s wall 30.00s
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<S^2> = 2.004308023
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SCF energy in the final basis set = -154.5520393694
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Total energy in the final basis set = -154.5520393694
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Spin-flip DFT calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.017879 0.001522
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2 0 20 0.004322 0.000952
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3 0 20 0.002742 0.001350
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4 1 19 0.001280 0.000690
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5 9 11 0.001927 0.001049
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6 14 6 0.000402 0.000240
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7 16 4 0.000081 0.000042
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8 18 2 0.000019 0.000006
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9 20 0 0.000009 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) = -1.9337
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Total energy for state 1: -154.62310192 au
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<S**2> : 0.0281
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S( 1) --> S( 2) amplitude = -0.1712 alpha
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S( 2) --> S( 1) amplitude = 0.9676 alpha
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Excited state 2: excitation energy (eV) = -0.4566
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Total energy for state 2: -154.56881791 au
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<S**2> : 2.0115
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S( 1) --> S( 1) amplitude = 0.6967 alpha
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S( 2) --> S( 2) amplitude = -0.6814 alpha
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S( 2) --> V( 12) amplitude = -0.1851 alpha
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Excited state 3: excitation energy (eV) = 0.9015
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Total energy for state 3: -154.51891075 au
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<S**2> : 0.0135
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S( 1) --> S( 1) amplitude = 0.7007 alpha
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S( 2) --> S( 2) amplitude = 0.6978 alpha
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Excited state 4: excitation energy (eV) = 2.4444
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Total energy for state 4: -154.46220915 au
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<S**2> : 0.0388
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S( 1) --> S( 2) amplitude = 0.9442 alpha
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S( 1) --> V( 12) amplitude = 0.2265 alpha
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S( 2) --> S( 1) amplitude = 0.2021 alpha
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Excited state 5: excitation energy (eV) = 3.4841
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Total energy for state 5: -154.42400083 au
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<S**2> : 1.0073
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S( 2) --> V( 1) amplitude = 0.9664 alpha
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S( 2) --> V( 7) amplitude = 0.2191 alpha
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Excited state 6: excitation energy (eV) = 3.4856
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Total energy for state 6: -154.42394466 au
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<S**2> : 1.0134
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D( 13) --> S( 1) amplitude = 0.7296
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S( 2) --> V( 2) amplitude = -0.6175 alpha
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S( 2) --> V( 18) amplitude = -0.1919 alpha
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Excited state 7: excitation energy (eV) = 3.6541
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Total energy for state 7: -154.41775349 au
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<S**2> : 1.0099
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D( 13) --> S( 1) amplitude = 0.6525
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S( 2) --> V( 2) amplitude = 0.7264 alpha
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Excited state 8: excitation energy (eV) = 3.7873
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Total energy for state 8: -154.41286039 au
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<S**2> : 1.0068
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D( 12) --> S( 1) amplitude = -0.6019
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S( 2) --> V( 9) amplitude = 0.6294 alpha
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S( 2) --> V( 16) amplitude = 0.4617 alpha
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Excited state 9: excitation energy (eV) = 3.8074
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Total energy for state 9: -154.41211820 au
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<S**2> : 1.0081
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S( 2) --> V( 3) amplitude = 0.9836 alpha
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Excited state 10: excitation energy (eV) = 4.0862
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Total energy for state 10: -154.40187385 au
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<S**2> : 1.0057
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S( 2) --> V( 5) amplitude = 0.9904 alpha
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Excited state 11: excitation energy (eV) = 4.5256
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Total energy for state 11: -154.38572726 au
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<S**2> : 1.0064
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S( 2) --> V( 1) amplitude = -0.2213 alpha
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S( 2) --> V( 6) amplitude = 0.2931 alpha
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S( 2) --> V( 7) amplitude = 0.9208 alpha
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Excited state 12: excitation energy (eV) = 4.6034
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Total energy for state 12: -154.38286867 au
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<S**2> : 1.0092
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S( 2) --> V( 4) amplitude = 0.9693 alpha
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Excited state 13: excitation energy (eV) = 4.9089
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Total energy for state 13: -154.37164147 au
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<S**2> : 1.0066
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S( 2) --> V( 6) amplitude = 0.9504 alpha
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S( 2) --> V( 7) amplitude = -0.3034 alpha
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Excited state 14: excitation energy (eV) = 5.3170
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Total energy for state 14: -154.35664445 au
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<S**2> : 1.0087
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S( 2) --> V( 2) amplitude = -0.2411 alpha
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S( 2) --> V( 10) amplitude = 0.8573 alpha
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S( 2) --> V( 18) amplitude = 0.4024 alpha
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Excited state 15: excitation energy (eV) = 5.3724
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Total energy for state 15: -154.35460799 au
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<S**2> : 1.0125
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D( 10) --> S( 1) amplitude = -0.5104
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D( 13) --> S( 2) amplitude = -0.8226
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D( 13) --> V( 12) amplitude = -0.2025
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Excited state 16: excitation energy (eV) = 5.3808
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Total energy for state 16: -154.35429934 au
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<S**2> : 1.0295
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D( 11) --> S( 1) amplitude = -0.9721
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Excited state 17: excitation energy (eV) = 5.4480
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Total energy for state 17: -154.35182852 au
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<S**2> : 1.0012
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S( 2) --> V( 8) amplitude = 0.9858 alpha
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Excited state 18: excitation energy (eV) = 5.6752
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Total energy for state 18: -154.34347860 au
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<S**2> : 1.0038
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S( 2) --> S( 2) amplitude = -0.2182 alpha
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S( 2) --> V( 12) amplitude = 0.9675 alpha
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Excited state 19: excitation energy (eV) = 5.7319
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Total energy for state 19: -154.34139643 au
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<S**2> : 1.0038
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D( 12) --> S( 1) amplitude = 0.6728
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S( 1) --> V( 5) amplitude = -0.2794 alpha
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S( 2) --> V( 9) amplitude = 0.6719 alpha
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Excited state 20: excitation energy (eV) = 5.7459
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Total energy for state 20: -154.34088089 au
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<S**2> : 1.0106
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S( 1) --> V( 1) amplitude = 0.9545 alpha
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S( 1) --> V( 7) amplitude = 0.2339 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 4.22s
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System time 0.00s
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Wall time 5.46s
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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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-10.568 -10.568 -10.568 -10.567 -0.993 -0.781 -0.705 -0.605
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.600 -0.470 -0.467 -0.459 -0.386 -0.274 -0.190
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.032 0.039 0.040 0.054 0.079 0.093 0.093 0.109
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4 B3u 4 B2u 5 Ag 3 B1g 1 Au 6 Ag 2 B1u 5 B3u
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0.116 0.119 0.122 0.138 0.168 0.179 0.190 0.205
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7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 2 Au 6 B3u 6 B2u
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0.207 0.231 0.240 0.294 0.297 0.311 0.370 0.373
|
|
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
|
|
0.616 0.636 0.708 0.712 0.721 0.729 0.747 0.787
|
|
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
|
|
0.808 0.874 0.886 0.909 0.960 0.983 1.048 1.060
|
|
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.103 1.222 1.254 1.317 1.317 1.392 1.539 1.599
|
|
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
|
|
1.654 1.658 1.767 1.923 2.038 2.040 2.102 2.266
|
|
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.315 2.402 2.450 2.492 2.565 2.658 2.742 2.928
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.040
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.565 -10.565 -10.564 -10.564 -0.970 -0.756 -0.683 -0.591
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.587 -0.459 -0.447 -0.376 -0.373
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.076 -0.013 0.031 0.033 0.037 0.060 0.062 0.080
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.093 0.104 0.106 0.110 0.120 0.123 0.170 0.171
|
|
7 Ag 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 6 B3u 4 B1g
|
|
0.173 0.215 0.216 0.216 0.247 0.287 0.306 0.321
|
|
6 B2u 2 Au 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u
|
|
0.386 0.386 0.623 0.652 0.716 0.734 0.748 0.754
|
|
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
|
0.782 0.815 0.823 0.888 0.901 0.925 0.979 0.999
|
|
3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
|
1.059 1.081 1.122 1.244 1.271 1.331 1.361 1.444
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.589 1.644 1.684 1.688 1.797 1.956 2.077 2.077
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.134 2.306 2.360 2.444 2.497 2.544 2.608 2.695
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
2.791 2.995 3.079
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.219349 0.527523
|
|
2 C -0.219349 0.527523
|
|
3 C -0.219349 0.527523
|
|
4 C -0.219349 0.527523
|
|
5 H 0.219349 -0.027523
|
|
6 H 0.219349 -0.027523
|
|
7 H 0.219349 -0.027523
|
|
8 H 0.219349 -0.027523
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = 0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
0.0000
|
|
Dipole Moment (Debye)
|
|
X 0.0000 Y -0.0000 Z -0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -20.8431 XY 0.0000 YY -22.7407
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.7743
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX 0.0000 XXY 0.0000 XYY 0.0000
|
|
YYY -0.0000 XXZ -0.0000 XYZ 0.0000
|
|
YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
|
|
ZZZ -0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -135.6734 XXXY 0.0000 XXYY -33.2603
|
|
XYYY 0.0000 YYYY -118.4216 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.5454 XYZZ -0.0000 YYZZ -31.0056
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.7736
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb109:58:202021MonFeb109:58:202021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
|
|
|
Total job time: 35.63s(wall), 34.19s(cpu)
|
|
Mon Feb 1 09:58:20 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
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* *
|
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*************************************************************
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