554 lines
28 KiB
Plaintext
554 lines
28 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_td_b3lyp_avtz.inp
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qchem AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/
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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 Jan 25 08:43:06 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem36501//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-B3LYP
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$end
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$molecule
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0 3
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C -0.78248546 -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 = B3LYP
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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 = 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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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) 1.564971
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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 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.19E-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 = 0.0000000022 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
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Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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Using SG-1 standard quadrature grid
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.5075051010 1.20e-02
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2 -154.6136985340 1.40e-03
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3 -154.5802619862 1.67e-03
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4 -154.6944829001 9.33e-05
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5 -154.6947903662 2.11e-05
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6 -154.6948078457 3.18e-06
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7 -154.6948085698 9.97e-07
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8 -154.6948087204 2.55e-07
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9 -154.6948087243 4.90e-08
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10 -154.6948086283 7.47e-09
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11 -154.6948087061 6.71e-09
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12 -154.6948086281 4.16e-09
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13 -154.6948086060 3.90e-09
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14 -154.6948087024 6.38e-09
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15 -154.6948087636 6.45e-09
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16 -154.6948087044 4.98e-09
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17 -154.6948086919 8.28e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 132.33s wall 132.00s
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<S^2> = 2.005275401
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SCF energy in the final basis set = -154.6948086919
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Total energy in the final basis set = -154.6948086919
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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 0.003507 0.000296
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2 0 20 0.000381 0.000114
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3 9 11 0.000083 0.000048
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4 16 4 0.000177 0.000159
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5 18 2 0.000021 0.000011
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6 18 2 0.000013 0.000003
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7 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) = -0.7201
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Total energy for state 1: -154.72127116 au
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<S**2> : 0.0108
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S( 2) --> S( 1) amplitude = 0.9962 alpha
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Excited state 2: excitation energy (eV) = 0.9826
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Total energy for state 2: -154.65869758 au
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<S**2> : 1.9890
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S( 1) --> S( 1) amplitude = 0.6372 alpha
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S( 2) --> S( 2) amplitude = 0.7666 alpha
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Excited state 3: excitation energy (eV) = 1.4788
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Total energy for state 3: -154.64046502 au
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<S**2> : 0.0299
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S( 1) --> S( 1) amplitude = 0.7688 alpha
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S( 2) --> S( 2) amplitude = -0.6377 alpha
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Excited state 4: excitation energy (eV) = 3.2679
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Total energy for state 4: -154.57471665 au
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<S**2> : 0.0168
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S( 1) --> S( 2) amplitude = 0.9930 alpha
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Excited state 5: excitation energy (eV) = 3.3364
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Total energy for state 5: -154.57219914 au
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<S**2> : 1.0055
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S( 2) --> V( 1) amplitude = 0.9953 alpha
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Excited state 6: excitation energy (eV) = 3.6209
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Total energy for state 6: -154.56174129 au
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<S**2> : 1.0055
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S( 2) --> V( 2) amplitude = 0.9839 alpha
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S( 2) --> V( 8) amplitude = 0.1605 alpha
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Excited state 7: excitation energy (eV) = 3.7323
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Total energy for state 7: -154.55765079 au
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<S**2> : 1.0056
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S( 2) --> V( 3) amplitude = 0.9917 alpha
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Excited state 8: excitation energy (eV) = 4.0654
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Total energy for state 8: -154.54540723 au
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<S**2> : 1.0096
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D( 13) --> S( 1) amplitude = 0.9964
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Excited state 9: excitation energy (eV) = 4.2893
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Total energy for state 9: -154.53717974 au
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<S**2> : 1.0055
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S( 2) --> V( 4) amplitude = 0.9889 alpha
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Excited state 10: excitation energy (eV) = 4.5438
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Total energy for state 10: -154.52782805 au
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<S**2> : 1.0049
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S( 2) --> V( 5) amplitude = 0.9991 alpha
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Excited state 11: excitation energy (eV) = 4.8523
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Total energy for state 11: -154.51648976 au
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<S**2> : 1.0055
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S( 2) --> V( 6) amplitude = 0.6255 alpha
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S( 2) --> V( 7) amplitude = 0.7717 alpha
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Excited state 12: excitation energy (eV) = 4.8916
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Total energy for state 12: -154.51504588 au
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<S**2> : 1.0054
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D( 12) --> S( 1) amplitude = 0.3794
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S( 2) --> V( 10) amplitude = 0.8719 alpha
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S( 2) --> V( 17) amplitude = -0.3028 alpha
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Excited state 13: excitation energy (eV) = 5.0097
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Total energy for state 13: -154.51070514 au
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<S**2> : 1.0056
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S( 2) --> V( 6) amplitude = 0.7769 alpha
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S( 2) --> V( 7) amplitude = -0.6269 alpha
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Excited state 14: excitation energy (eV) = 5.0374
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Total energy for state 14: -154.50968607 au
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<S**2> : 1.0057
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S( 2) --> V( 2) amplitude = -0.1627 alpha
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S( 2) --> V( 8) amplitude = 0.9513 alpha
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S( 2) --> V( 19) amplitude = -0.2280 alpha
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Excited state 15: excitation energy (eV) = 5.4307
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Total energy for state 15: -154.49523286 au
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<S**2> : 1.0060
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S( 1) --> V( 1) amplitude = 0.9900 alpha
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Excited state 16: excitation energy (eV) = 5.4898
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Total energy for state 16: -154.49306141 au
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<S**2> : 1.0056
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S( 2) --> V( 9) amplitude = 0.9883 alpha
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Excited state 17: excitation energy (eV) = 5.5145
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Total energy for state 17: -154.49215610 au
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<S**2> : 1.0033
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S( 2) --> V( 11) amplitude = 0.9980 alpha
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Excited state 18: excitation energy (eV) = 5.6662
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Total energy for state 18: -154.48657819 au
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<S**2> : 1.0036
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S( 2) --> V( 12) amplitude = 0.9961 alpha
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Excited state 19: excitation energy (eV) = 5.7024
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Total energy for state 19: -154.48524789 au
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<S**2> : 1.0063
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S( 1) --> V( 2) amplitude = 0.9792 alpha
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S( 1) --> V( 8) amplitude = 0.1719 alpha
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Excited state 20: excitation energy (eV) = 5.8240
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Total energy for state 20: -154.48078195 au
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<S**2> : 1.0054
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D( 12) --> S( 1) amplitude = 0.9001
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S( 2) --> V( 10) amplitude = -0.4194 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 381.55s
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System time 0.00s
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Wall time 384.87s
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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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-10.200 -10.200 -10.199 -10.199 -0.889 -0.694 -0.622 -0.529
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155
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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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-0.004 0.006 0.008 0.026 0.032 0.042 0.057 0.061
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5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
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0.061 0.072 0.073 0.076 0.083 0.088 0.095 0.099
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7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
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0.113 0.130 0.138 0.157 0.168 0.169 0.194 0.195
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2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
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0.203 0.221 0.235 0.241 0.249 0.251 0.253 0.256
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3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 3 B2g 11 Ag
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0.259 0.261 0.289 0.304 0.309 0.310 0.314 0.348
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8 B1g 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
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0.354 0.368 0.368 0.379 0.383 0.384 0.405 0.411
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10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u 12 B2u 14 Ag
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0.412 0.419 0.426 0.428 0.441 0.472 0.473 0.482
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10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
|
|
0.489 0.515 0.535 0.560 0.571 0.592 0.619 0.626
|
|
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
|
|
0.628 0.629 0.634 0.635 0.663 0.700 0.710 0.729
|
|
15 B2u 15 B3u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.742 0.748 0.754 0.796 0.799 0.801 0.801 0.814
|
|
15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
|
|
0.816 0.824 0.863 0.872 0.873 0.888 0.906 0.913
|
|
17 B2u 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
|
|
0.925 0.956 0.957 0.957 0.968 0.982 1.005 1.023
|
|
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
|
|
1.027 1.043 1.046 1.052 1.060 1.083 1.094 1.098
|
|
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
|
|
1.121 1.142 1.175 1.183 1.206 1.230 1.241 1.253
|
|
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
|
|
1.259 1.282 1.306 1.352 1.366 1.367 1.367 1.389
|
|
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
|
|
1.400 1.481 1.501 1.505 1.531 1.536 1.587 1.596
|
|
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
|
|
1.604 1.614 1.639 1.666 1.668 1.674 1.714 1.730
|
|
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
|
|
1.743 1.758 1.773 1.785 1.808 1.849 1.872 1.874
|
|
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
|
|
1.888 1.932 1.944 2.009 2.019 2.038 2.103 2.127
|
|
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
|
|
2.133 2.168 2.192 2.204 2.347 2.431 2.468 2.594
|
|
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
|
|
2.667 2.692 2.732 2.737 2.803 2.827 2.845 2.873
|
|
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
2.885 2.893 2.915 2.984 2.995 3.000 3.019 3.113
|
|
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.130 3.172 3.183 3.192 3.207 3.216 3.245 3.246
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.273 3.284 3.321 3.371 3.412 3.424 3.451 3.460
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
|
|
3.461 3.520 3.530 3.546 3.564 3.605 3.638 3.642
|
|
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
|
|
3.685 3.714 3.722 3.724 3.750 3.762 3.824 3.827
|
|
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
|
|
3.843 3.869 3.886 3.928 3.979 3.989 4.018 4.033
|
|
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
|
|
4.117 4.155 4.231 4.237 4.259 4.272 4.287 4.291
|
|
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
|
|
4.327 4.447 4.513 4.543 4.581 4.691 4.705 4.717
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
4.724 4.731 4.804 4.821 4.838 4.903 5.012 5.107
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
|
|
5.134 5.184 5.307 5.324 5.354 5.369 5.453 5.650
|
|
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
5.709 5.719 5.817 6.005 6.033 6.356 6.557 6.573
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.259 14.054 16.241 16.655 16.689
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.192 -10.192 -10.192 -10.191 -0.866 -0.668 -0.600 -0.521
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.512 -0.401 -0.392 -0.328 -0.322
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.115 -0.048 -0.004 0.006 0.009 0.026 0.046 0.058
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.062 0.064 0.073 0.077 0.077 0.084 0.086 0.090
|
|
7 Ag 5 B3u 5 B2u 1 Au 2 B2g 2 B3g 4 B1g 8 Ag
|
|
0.095 0.099 0.136 0.137 0.138 0.159 0.171 0.171
|
|
6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag
|
|
0.199 0.202 0.205 0.221 0.237 0.244 0.251 0.258
|
|
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 3 B2g
|
|
0.259 0.260 0.261 0.266 0.294 0.312 0.313 0.320
|
|
11 Ag 4 B1u 8 B1g 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g
|
|
0.324 0.348 0.356 0.367 0.376 0.386 0.393 0.395
|
|
3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u
|
|
0.408 0.411 0.418 0.424 0.430 0.430 0.452 0.475
|
|
12 B2u 14 Ag 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au
|
|
0.483 0.489 0.497 0.515 0.535 0.561 0.572 0.594
|
|
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
|
|
0.620 0.630 0.631 0.636 0.641 0.651 0.670 0.701
|
|
16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
|
|
0.725 0.746 0.749 0.758 0.763 0.801 0.804 0.805
|
|
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
|
|
0.806 0.819 0.820 0.830 0.869 0.882 0.883 0.897
|
|
18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
|
|
0.918 0.922 0.931 0.957 0.963 0.966 0.972 0.994
|
|
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
|
|
1.007 1.024 1.030 1.049 1.050 1.067 1.075 1.091
|
|
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
|
|
1.104 1.107 1.123 1.144 1.187 1.189 1.210 1.237
|
|
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u
|
|
1.245 1.259 1.271 1.288 1.311 1.357 1.372 1.376
|
|
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
|
|
1.378 1.415 1.424 1.485 1.508 1.519 1.540 1.547
|
|
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.607 1.607 1.618 1.629 1.642 1.678 1.689 1.689
|
|
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
|
|
1.724 1.733 1.762 1.776 1.779 1.798 1.815 1.861
|
|
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
|
|
1.884 1.885 1.900 1.938 1.960 2.015 2.032 2.044
|
|
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
|
|
2.121 2.134 2.160 2.169 2.201 2.211 2.370 2.461
|
|
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
|
|
2.481 2.600 2.674 2.707 2.741 2.772 2.817 2.849
|
|
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
|
|
2.881 2.893 2.895 2.908 2.951 3.002 3.004 3.018
|
|
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
|
|
3.035 3.137 3.142 3.186 3.200 3.213 3.214 3.239
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.252 3.264 3.299 3.306 3.343 3.390 3.425 3.434
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.467 3.470 3.483 3.540 3.553 3.567 3.591 3.617
|
|
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
|
|
3.649 3.652 3.698 3.730 3.739 3.741 3.768 3.793
|
|
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
|
|
3.829 3.832 3.867 3.888 3.889 3.933 4.001 4.010
|
|
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
|
|
4.041 4.044 4.133 4.161 4.244 4.246 4.267 4.294
|
|
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
|
|
4.301 4.303 4.334 4.454 4.518 4.562 4.586 4.694
|
|
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
|
|
4.711 4.727 4.728 4.745 4.805 4.822 4.860 4.908
|
|
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.016 5.111 5.149 5.198 5.317 5.329 5.356 5.373
|
|
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.457 5.653 5.715 5.722 5.835 6.009 6.035 6.359
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.559 6.579 7.263 14.064 16.250 16.665 16.700
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.464209 0.526097
|
|
2 C -0.464209 0.526097
|
|
3 C -0.464209 0.526097
|
|
4 C -0.464209 0.526097
|
|
5 H 0.464209 -0.026097
|
|
6 H 0.464209 -0.026097
|
|
7 H 0.464209 -0.026097
|
|
8 H 0.464209 -0.026097
|
|
--------------------------------------------------------
|
|
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 -21.1519 XY 0.0000 YY -22.9565
|
|
XZ 0.0000 YZ -0.0000 ZZ -27.3360
|
|
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 -137.2586 XXXY 0.0000 XXYY -34.3069
|
|
XYYY 0.0000 YYYY -119.2526 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -33.1898 XYZZ 0.0000 YYZZ -30.5015
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6535
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:51:442021MonJan2508:51:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 518.06s(wall), 514.39s(cpu)
|
|
Mon Jan 25 08:51:44 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|