915 lines
42 KiB
Plaintext
915 lines
42 KiB
Plaintext
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp
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qchem 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_24673.0 /mnt/beegfs/tmpdir/qchem24673/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_24673.0 /mnt/beegfs/tmpdir/qchem24673/
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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 Jan 27 16:50:09 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem24673//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Core orbitals will be frozen
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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EOM-SF-CCSD
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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 = eom-ccsd
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,1,1,1,1,1,1]
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PURECART = 1111
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UNRESTRICTED = 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 memory of 5000 MB is distributed as follows:
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MEM_STATIC is set to 192 MB
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QALLOC/CCMAN JOB total memory use is 4808 MB
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Warning: actual memory use might exceed 5000 MB
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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-14 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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Hartree-Fock
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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 -155.0598004125 4.24e-02
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2 -153.5721137873 2.95e-03
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3 -153.6143304815 7.64e-04
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4 -153.6178219349 1.27e-04
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5 -153.6179419900 6.30e-05
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6 -153.6179732663 2.95e-05
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7 -153.6179831400 9.71e-06
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8 -153.6179843427 1.88e-06
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9 -153.6179843880 4.04e-07
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10 -153.6179843900 1.05e-07
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11 -153.6179843900 2.38e-08
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12 -153.6179843902 3.09e-09
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13 -153.6179843903 5.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.07s wall 2.00s
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<S^2> = 2.015991460
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SCF energy in the final basis set = -153.6179843903
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Total energy in the final basis set = -153.6179843903
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------------------------------------------------------------------------------
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CCMAN2: suite of methods based on coupled cluster
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and equation of motion theories.
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Components:
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* libvmm-1.3-trunk
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by Evgeny Epifanovsky, Ilya Kaliman.
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* libtensor-2.5-trunk
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by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
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Ilya Kaliman.
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* libcc-2.5-trunk
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by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
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Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
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Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
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Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
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CCMAN original authors:
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Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
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Edward F. C. Byrd (2000)
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Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
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Ana-Maria C. Cristian (2003)
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Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
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Prashant Manohar (2009)
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------------------------------------------------------------------------------
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Allocating and initializing 4808MB of RAM...
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Calculation will run on 1 core.
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
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4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
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0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
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5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
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0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
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5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
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0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
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9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
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1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
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9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
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1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
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11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
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1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
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12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
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2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
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5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
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3.393
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15 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.694 -0.558 -0.535 -0.455 -0.378
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
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1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
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0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
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5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
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0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
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6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
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0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
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8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
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0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
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3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
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1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
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11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
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1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
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4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
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2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
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15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
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3.096 3.308 3.402
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15 B2u 14 B1g 15 B1g
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Occupation and symmetry of molecular orbitals
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Point group: D2h (8 irreducible representations).
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Ag B1g B2g B3g Au B1u B2u B3u All
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------------------------------------------------------------------------
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All molecular orbitals:
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- Alpha 15 15 5 5 5 5 15 15 80
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- Beta 15 15 5 5 5 5 15 15 80
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------------------------------------------------------------------------
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Alpha orbitals:
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- Frozen occupied 1 1 0 0 0 0 1 1 4
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- Active occupied 3 1 1 1 0 1 2 2 11
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- Active virtual 11 13 4 4 5 4 12 12 65
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- Frozen virtual 0 0 0 0 0 0 0 0 0
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------------------------------------------------------------------------
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Beta orbitals:
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- Frozen occupied 1 1 0 0 0 0 1 1 4
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- Active occupied 3 1 0 0 0 1 2 2 9
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- Active virtual 11 13 5 5 5 4 12 12 67
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- Frozen virtual 0 0 0 0 0 0 0 0 0
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------------------------------------------------------------------------
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Import integrals: CPU 0.00 s wall 0.00 s
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Import integrals: CPU 4.20 s wall 10.46 s
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MP2 amplitudes: CPU 0.71 s wall 2.14 s
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Running a double precision version
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CCSD T amplitudes will be solved using DIIS.
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Start Size MaxIter EConv TConv
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3 7 100 1.00e-06 1.00e-04
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------------------------------------------------------------------------------
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Energy (a.u.) Ediff Tdiff Comment
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------------------------------------------------------------------------------
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-154.10164164
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1 -154.11418896 1.25e-02 7.13e-01
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2 -154.12899834 1.48e-02 8.77e-02
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3 -154.13105245 2.05e-03 3.22e-02
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4 -154.13318721 2.13e-03 1.51e-02 Switched to DIIS steps.
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5 -154.13371718 5.30e-04 8.31e-03
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6 -154.13372641 9.24e-06 2.56e-03
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7 -154.13372573 6.88e-07 5.33e-04
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8 -154.13372790 2.17e-06 2.48e-04
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9 -154.13372826 3.55e-07 6.79e-05
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------------------------------------------------------------------------------
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-154.13372826 CCSD T converged.
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End of double precision
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SCF energy = -153.61798439
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MP2 energy = -154.10164164
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CCSD correlation energy = -0.51574386
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CCSD total energy = -154.13372826
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CCSD T1^2 = 0.0057 T2^2 = 0.2239 Leading amplitudes:
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Amplitude Orbitals with energies
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0.0375 1 (B1u) B -> 3 (B1u) B
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-0.3781 0.9455
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0.0300 1 (B1u) B -> 2 (B1u) B
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-0.3781 0.1388
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0.0239 1 (B3g) A -> 3 (B3g) A
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-0.2406 0.9247
|
|
0.0141 1 (B2g) A -> 3 (B2g) A
|
|
-0.3430 0.8920
|
|
|
|
Amplitude Orbitals with energies
|
|
-0.0869 1 (B3g) A 1 (B1u) B -> 1 (Au) A 1 (B2g) B
|
|
-0.2406 -0.3781 0.1368 0.0468
|
|
0.0869 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 1 (Au) A
|
|
-0.2406 -0.3781 0.0468 0.1368
|
|
0.0869 1 (B1u) B 1 (B3g) A -> 1 (Au) A 1 (B2g) B
|
|
-0.3781 -0.2406 0.1368 0.0468
|
|
-0.0869 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 1 (Au) A
|
|
-0.3781 -0.2406 0.0468 0.1368
|
|
|
|
Computing CCSD intermediates for later calculations in double precision
|
|
Finished.
|
|
|
|
CCSD calculation: CPU 20.25 s wall 25.42 s
|
|
|
|
Solving for EOMSF-CCSD Ag transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
2 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 4 1.93e-01 2.8118 5.0009
|
|
1 0 6 4.57e-02 0.7711 2.6373
|
|
2 0 8 3.13e-03 0.1077 1.9251
|
|
3 0 10 4.31e-04 0.0290 1.8729
|
|
4 0 12 5.38e-05 0.0215 1.8721
|
|
5 2 14 5.92e-06 0.0185* 1.8709*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/Ag
|
|
Total energy = -154.13304878 a.u. Excitation energy = 0.0185 eV.
|
|
R1^2 = 0.9403 R2^2 = 0.0597 Res^2 = 6.64e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.6339 1 (B2g) A -> 1 (B2g) B
|
|
0.5664 1 (B3g) A -> 1 (B3g) B
|
|
0.3793 1 (B3g) A -> 2 (B3g) B
|
|
0.2484 1 (B2g) A -> 2 (B2g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
26 Vir Beta 2 (B2g) 0.1873
|
|
18 Vir Beta 1 (B3g) 0.0946
|
|
28 Vir Beta 2 (B3g) 0.2254
|
|
|
|
|
|
EOMSF transition 2/Ag
|
|
Total energy = -154.06497542 a.u. Excitation energy = 1.8709 eV.
|
|
R1^2 = 0.9383 R2^2 = 0.0617 Res^2 = 5.21e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.6432 1 (B2g) A -> 1 (B2g) B
|
|
0.6104 1 (B3g) A -> 1 (B3g) B
|
|
0.3161 1 (B3g) A -> 2 (B3g) B
|
|
-0.2169 1 (B2g) A -> 2 (B2g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
26 Vir Beta 2 (B2g) 0.1873
|
|
18 Vir Beta 1 (B3g) 0.0946
|
|
28 Vir Beta 2 (B3g) 0.2254
|
|
|
|
|
|
Solving for EOMSF-CCSD B1g transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
2 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 4 1.82e-01 1.6682 7.4116
|
|
1 0 6 5.55e-02 -0.6670 5.0214
|
|
2 0 8 1.37e-02 -1.5477 3.2979
|
|
3 0 10 2.30e-03 -1.6380 2.6966
|
|
4 0 12 2.67e-04 -1.6425 2.6444
|
|
5 1 14 2.79e-05 -1.6444* 2.6333
|
|
6 2 15 4.69e-06 -1.6443* 2.6311*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B1g
|
|
Total energy = -154.19415697 a.u. Excitation energy = -1.6443 eV.
|
|
R1^2 = 0.9531 R2^2 = 0.0469 Res^2 = 3.19e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.8792 1 (B3g) A -> 1 (B2g) B
|
|
-0.3309 1 (B3g) A -> 2 (B2g) B
|
|
-0.1663 1 (B2g) A -> 1 (B3g) B
|
|
-0.1377 1 (B2g) A -> 2 (B3g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
26 Vir Beta 2 (B2g) 0.1873
|
|
18 Vir Beta 1 (B3g) 0.0946
|
|
28 Vir Beta 2 (B3g) 0.2254
|
|
|
|
|
|
EOMSF transition 2/B1g
|
|
Total energy = -154.03703670 a.u. Excitation energy = 2.6311 eV.
|
|
R1^2 = 0.9085 R2^2 = 0.0915 Res^2 = 6.18e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.7749 1 (B2g) A -> 1 (B3g) B
|
|
-0.4923 1 (B2g) A -> 2 (B3g) B
|
|
0.2129 1 (B3g) A -> 1 (B2g) B
|
|
0.0909 1 (B2g) A -> 3 (B3g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
18 Vir Beta 1 (B3g) 0.0946
|
|
28 Vir Beta 2 (B3g) 0.2254
|
|
46 Vir Beta 3 (B3g) 0.9954
|
|
|
|
|
|
Solving for EOMSF-CCSD B2g transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.32e-02 7.4709
|
|
1 0 3 2.19e-02 5.7801
|
|
2 0 4 4.20e-03 5.2441
|
|
3 0 5 1.03e-03 5.1281
|
|
4 0 6 2.36e-04 5.1038
|
|
5 0 7 3.89e-05 5.0988
|
|
6 0 8 1.35e-05 5.0983
|
|
7 1 9 5.65e-06 5.0983*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B2g
|
|
Total energy = -153.94637063 a.u. Excitation energy = 5.0983 eV.
|
|
R1^2 = 0.9437 R2^2 = 0.0563 Res^2 = 5.65e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.9166 1 (B3g) A -> 3 (B1g) B
|
|
-0.2061 1 (B3g) A -> 5 (B1g) B
|
|
0.1687 1 (B3g) A -> 6 (B1g) B
|
|
0.1475 1 (B2g) A -> 5 (Ag) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
17 Vir Beta 5 (Ag) 0.0883
|
|
19 Vir Beta 3 (B1g) 0.1026
|
|
31 Vir Beta 5 (B1g) 0.2930
|
|
35 Vir Beta 6 (B1g) 0.4035
|
|
|
|
|
|
Solving for EOMSF-CCSD B3g transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.86e-02 6.4611
|
|
1 0 3 2.55e-02 4.7461
|
|
2 0 4 3.30e-03 4.2186
|
|
3 0 5 6.71e-04 4.1347
|
|
4 0 6 1.74e-04 4.1184
|
|
5 0 7 6.34e-05 4.1129
|
|
6 0 8 3.75e-05 4.1111
|
|
7 0 9 1.19e-05 4.1103
|
|
8 1 10 2.08e-06 4.1094*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B3g
|
|
Total energy = -153.98270977 a.u. Excitation energy = 4.1094 eV.
|
|
R1^2 = 0.9447 R2^2 = 0.0553 Res^2 = 2.08e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.9351 1 (B3g) A -> 5 (Ag) B
|
|
0.1992 1 (B3g) A -> 7 (Ag) B
|
|
-0.1457 1 (B3g) A -> 8 (Ag) B
|
|
0.0460 1 (B2g) A -> 3 (B1g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
17 Vir Beta 5 (Ag) 0.0883
|
|
25 Vir Beta 7 (Ag) 0.1807
|
|
33 Vir Beta 8 (Ag) 0.3511
|
|
19 Vir Beta 3 (B1g) 0.1026
|
|
|
|
|
|
Solving for EOMSF-CCSD Au transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.66e-02 6.6242
|
|
1 0 3 2.41e-02 4.9075
|
|
2 0 4 5.02e-03 4.3317
|
|
3 0 5 1.41e-03 4.1932
|
|
4 0 6 5.51e-04 4.1538
|
|
5 0 7 2.05e-04 4.1375
|
|
6 0 8 1.03e-04 4.1310
|
|
7 0 9 8.20e-05 4.1274
|
|
8 0 10 1.30e-04 4.1203
|
|
9 0 11 1.39e-04 4.1121
|
|
10 0 12 3.65e-05 4.1099
|
|
11 1 13 7.69e-06 4.1094*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/Au
|
|
Total energy = -153.98271048 a.u. Excitation energy = 4.1094 eV.
|
|
R1^2 = 0.9439 R2^2 = 0.0561 Res^2 = 7.69e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.8512 1 (B3g) A -> 4 (B3u) B
|
|
-0.2846 1 (B3g) A -> 7 (B3u) B
|
|
-0.2481 3 (B2u) A -> 1 (B2g) B
|
|
0.1740 1 (B3g) A -> 5 (B3u) B
|
|
0.1663 1 (B3g) A -> 6 (B3u) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
13 Occ Alpha 3 (B2u) -0.4667
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
15 Vir Beta 4 (B3u) 0.0835
|
|
22 Vir Beta 5 (B3u) 0.1666
|
|
29 Vir Beta 6 (B3u) 0.2544
|
|
32 Vir Beta 7 (B3u) 0.3471
|
|
|
|
|
|
Solving for EOMSF-CCSD B1u transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.37e-02 6.6392
|
|
1 0 3 2.21e-02 4.9582
|
|
2 0 4 3.40e-03 4.4495
|
|
3 0 5 5.92e-04 4.3654
|
|
4 0 6 1.01e-04 4.3529
|
|
5 0 7 1.34e-05 4.3510
|
|
6 1 8 3.48e-06 4.3510*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B1u
|
|
Total energy = -153.97383051 a.u. Excitation energy = 4.3510 eV.
|
|
R1^2 = 0.9465 R2^2 = 0.0535 Res^2 = 3.48e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.9404 1 (B3g) A -> 4 (B2u) B
|
|
0.1782 1 (B3g) A -> 6 (B2u) B
|
|
-0.1278 1 (B3g) A -> 7 (B2u) B
|
|
0.0795 1 (B3g) A -> 5 (B2u) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
16 Vir Beta 4 (B2u) 0.0859
|
|
23 Vir Beta 5 (B2u) 0.1727
|
|
30 Vir Beta 6 (B2u) 0.2585
|
|
36 Vir Beta 7 (B2u) 0.4246
|
|
|
|
|
|
Solving for EOMSF-CCSD B2u transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.76e-02 7.0821
|
|
1 0 3 2.51e-02 5.5037
|
|
2 0 4 1.97e-03 5.0551
|
|
3 0 5 3.37e-04 5.0118
|
|
4 0 6 9.77e-05 5.0046
|
|
5 0 7 1.03e-04 4.9995
|
|
6 0 8 7.04e-05 4.9988
|
|
7 0 9 4.08e-05 4.9990
|
|
8 0 10 1.47e-05 4.9981
|
|
9 1 11 3.11e-06 4.9978*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B2u
|
|
Total energy = -153.95006181 a.u. Excitation energy = 4.9978 eV.
|
|
R1^2 = 0.9495 R2^2 = 0.0505 Res^2 = 3.11e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.9571 1 (B3g) A -> 2 (B1u) B
|
|
-0.1018 1 (B2g) A -> 2 (Au) B
|
|
-0.0924 1 (B1u) A -> 2 (B3g) B
|
|
0.0774 1 (B3g) A -> 3 (B1u) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.3430
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
11 Occ Alpha 1 (B1u) -0.5651
|
|
28 Vir Beta 2 (B3g) 0.2254
|
|
34 Vir Beta 2 (Au) 0.3760
|
|
20 Vir Beta 2 (B1u) 0.1388
|
|
44 Vir Beta 3 (B1u) 0.9455
|
|
|
|
|
|
Solving for EOMSF-CCSD B3u transitions.
|
|
|
|
Running a double precision version
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
|
Amplitudes will be solved using standard algorithm.
|
|
Hard-coded thresholds:
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
|
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
|
1 120 60 1 1.00e-05 0.00e+00
|
|
------------------------------------------------------------------------------
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
|
------------------------------------------------------------------------------
|
|
0 0 2 9.25e-02 8.6931
|
|
1 0 3 2.42e-02 7.0498
|
|
2 0 4 1.91e-02 6.1881
|
|
3 0 5 2.73e-02 5.0013
|
|
4 0 6 5.30e-03 4.4102
|
|
5 0 7 3.72e-03 4.1737
|
|
6 0 8 1.38e-03 4.0504
|
|
7 0 9 2.51e-04 4.0262
|
|
8 0 10 3.40e-05 4.0187
|
|
9 1 11 8.69e-06 4.0179*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B3u
|
|
Total energy = -153.98607162 a.u. Excitation energy = 4.0179 eV.
|
|
R1^2 = 0.8384 R2^2 = 0.1616 Res^2 = 8.69e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.5622 1 (B3g) A -> 2 (Au) B
|
|
-0.5454 1 (B1u) A -> 1 (B2g) B
|
|
0.3950 1 (B3g) A -> 1 (Au) B
|
|
-0.2168 1 (B1u) A -> 2 (B2g) B
|
|
-0.1014 1 (B3g) A -> 3 (Au) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
15 Occ Alpha 1 (B3g) -0.2406
|
|
11 Occ Alpha 1 (B1u) -0.5651
|
|
14 Vir Beta 1 (B2g) 0.0468
|
|
26 Vir Beta 2 (B2g) 0.1873
|
|
24 Vir Beta 1 (Au) 0.1730
|
|
34 Vir Beta 2 (Au) 0.3760
|
|
48 Vir Beta 3 (Au) 1.0325
|
|
|
|
|
|
EOMSF-CCSD calculation: CPU 85.46 s wall 90.77 s
|
|
|
|
Total ccman2 time: CPU 111.71 s wall 130.04 s
|
|
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
3.393
|
|
15 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
3.096 3.308 3.402
|
|
15 B2u 14 B1g 15 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.243205 0.550599
|
|
2 C -0.243205 0.550599
|
|
3 C -0.243205 0.550599
|
|
4 C -0.243205 0.550599
|
|
5 H 0.243205 -0.050599
|
|
6 H 0.243205 -0.050599
|
|
7 H 0.243205 -0.050599
|
|
8 H 0.243205 -0.050599
|
|
--------------------------------------------------------
|
|
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 -20.8207 XY 0.0000 YY -22.8336
|
|
XZ 0.0000 YZ -0.0000 ZZ -28.2679
|
|
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 -134.3734 XXXY 0.0000 XXYY -32.7026
|
|
XYYY 0.0000 YYYY -117.5540 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9819
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedJan2716:52:262021WedJan2716:52:262021\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\\HF=-153.617984\\@
|
|
|
|
Total job time: 136.87s(wall), 117.42s(cpu)
|
|
Wed Jan 27 16:52:26 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
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