637 lines
30 KiB
Plaintext
637 lines
30 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_2608.0 /mnt/beegfs/tmpdir/qchem2608/ 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_2608.0 /mnt/beegfs/tmpdir/qchem2608/
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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 Mar 29 07:21:15 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem2608//
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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 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = eom-ccsd
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,0,0,0,0,0,0]
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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 1.0177020000 -0.0000000000 0.0000000000
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2 C 0.0000000000 1.0177020000 -0.0000000000
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3 C -0.0000000000 -1.0177020000 0.0000000000
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4 C -1.0177020000 0.0000000000 -0.0000000000
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5 H 2.0924290000 -0.0000000000 0.0000000000
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6 H 0.0000000000 2.0924290000 -0.0000000000
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7 H -2.0924290000 0.0000000000 -0.0000000000
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8 H -0.0000000000 -2.0924290000 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 99.44981958 hartrees
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There are 15 alpha and 13 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 basis functions
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Total 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) 1.439248
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C ( 3) 1.439248 2.035404
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C ( 4) 2.035404 1.439248 1.439248
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H ( 5) 1.074727 2.326795 2.326795 3.110131
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H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
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H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
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H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
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H ( 7)
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H ( 8) 2.959141
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A cutoff of 1.0D-14 yielded 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.37E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000023 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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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 -155.1157473766 4.26e-02
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2 -153.6116685752 2.93e-03
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3 -153.6528956902 7.51e-04
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4 -153.6562312230 1.18e-04
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5 -153.6563409599 5.80e-05
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6 -153.6563678974 2.82e-05
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7 -153.6563766073 8.92e-06
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8 -153.6563776254 1.68e-06
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9 -153.6563776618 2.84e-07
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10 -153.6563776628 6.39e-08
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11 -153.6563776628 9.98e-09
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12 -153.6563776629 1.51e-09
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13 -153.6563776629 2.65e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 1.26s wall 1.00s
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<S^2> = 2.015622841
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SCF energy in the final basis set = -153.6563776629
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Total energy in the final basis set = -153.6563776629
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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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-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
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5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
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4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
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0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
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2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
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0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
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9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
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0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
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5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
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0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
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6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
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1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
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11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
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1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
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18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
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2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
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2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
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3.415
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22 Ag
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Beta MOs, Unrestricted
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-- Occupied --
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-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.692 -0.536 -0.509 -0.509 -0.380
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5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
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-- Virtual --
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0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
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1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
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0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
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5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
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0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
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6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
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0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
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8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
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0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
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3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
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1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
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16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
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1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
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4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
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2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
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5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
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3.018 3.295 3.423
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21 Ag 8 B1g 22 Ag
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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 22 8 5 5 2 8 15 15 80
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- Beta 22 8 5 5 2 8 15 15 80
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------------------------------------------------------------------------
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Alpha orbitals:
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- Frozen occupied 2 0 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 17 7 4 4 2 7 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 2 0 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 17 7 5 5 2 7 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 3.25 s wall 10.99 s
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MP2 amplitudes: CPU 0.74 s wall 2.60 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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-154.13602911
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1 -154.15059068 1.46e-02 7.06e-01
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2 -154.16436926 1.38e-02 8.44e-02
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3 -154.16657914 2.21e-03 3.03e-02
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4 -154.16862162 2.04e-03 1.56e-02 Switched to DIIS steps.
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5 -154.16902115 4.00e-04 6.83e-03
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6 -154.16902439 3.24e-06 2.12e-03
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7 -154.16902275 1.64e-06 4.07e-04
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8 -154.16902396 1.21e-06 1.71e-04
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9 -154.16902419 2.26e-07 4.00e-05
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------------------------------------------------------------------------------
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-154.16902419 CCSD T converged.
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End of double precision
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SCF energy = -153.65637766
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MP2 energy = -154.13602911
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CCSD correlation energy = -0.51264652
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CCSD total energy = -154.16902419
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CCSD T1^2 = 0.0051 T2^2 = 0.2176 Leading amplitudes:
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Amplitude Orbitals with energies
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0.0361 1 (B1u) B -> 5 (B1u) B
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-0.3805 0.9541
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0.0284 1 (B1u) B -> 2 (B1u) B
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-0.3805 0.1383
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0.0184 1 (B2g) A -> 3 (B2g) A
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-0.2896 0.9104
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0.0184 1 (B3g) A -> 3 (B3g) A
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-0.2896 0.9104
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Amplitude Orbitals with energies
|
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0.0650 1 (B3g) A 1 (B1u) B -> 3 (B1u) A 1 (B3g) B
|
|
-0.2896 -0.3805 0.1391 0.0759
|
|
-0.0650 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 3 (B1u) A
|
|
-0.2896 -0.3805 0.0759 0.1391
|
|
-0.0650 1 (B1u) B 1 (B3g) A -> 3 (B1u) A 1 (B3g) B
|
|
-0.3805 -0.2896 0.1391 0.0759
|
|
0.0650 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 3 (B1u) A
|
|
-0.3805 -0.2896 0.0759 0.1391
|
|
0.0650 1 (B2g) A 1 (B1u) B -> 3 (B1u) A 1 (B2g) B
|
|
-0.2896 -0.3805 0.1391 0.0759
|
|
-0.0650 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 3 (B1u) A
|
|
-0.2896 -0.3805 0.0759 0.1391
|
|
-0.0650 1 (B1u) B 1 (B2g) A -> 3 (B1u) A 1 (B2g) B
|
|
-0.3805 -0.2896 0.1391 0.0759
|
|
0.0650 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 3 (B1u) A
|
|
-0.3805 -0.2896 0.0759 0.1391
|
|
|
|
Computing CCSD intermediates for later calculations in double precision
|
|
Finished.
|
|
|
|
CCSD calculation: CPU 23.72 s wall 27.90 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 1.90e-01 2.6093 2.8005
|
|
1 0 6 4.46e-02 0.4043 0.7440
|
|
2 0 8 3.68e-03 -0.3556 0.1014
|
|
3 0 10 4.48e-04 -0.4210 0.0271
|
|
4 0 12 4.32e-05 -0.4260 0.0206
|
|
5 2 14 3.65e-06 -0.4275* 0.0183*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/Ag
|
|
Total energy = -154.18473357 a.u. Excitation energy = -0.4275 eV.
|
|
R1^2 = 0.9628 R2^2 = 0.0372 Res^2 = 3.13e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.5959 1 (B2g) A -> 1 (B2g) B
|
|
-0.5959 1 (B3g) A -> 1 (B3g) B
|
|
-0.3291 1 (B3g) A -> 2 (B3g) B
|
|
0.3291 1 (B2g) A -> 2 (B2g) B
|
|
0.1271 1 (B1u) A -> 4 (B1u) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2896
|
|
15 Occ Alpha 1 (B3g) -0.2896
|
|
10 Occ Alpha 1 (B1u) -0.5661
|
|
14 Vir Beta 1 (B2g) 0.0759
|
|
26 Vir Beta 2 (B2g) 0.2049
|
|
15 Vir Beta 1 (B3g) 0.0759
|
|
27 Vir Beta 2 (B3g) 0.2049
|
|
33 Vir Beta 4 (B1u) 0.3796
|
|
|
|
|
|
EOMSF transition 2/Ag
|
|
Total energy = -154.16835329 a.u. Excitation energy = 0.0183 eV.
|
|
R1^2 = 0.9428 R2^2 = 0.0572 Res^2 = 4.17e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.6009 1 (B2g) A -> 1 (B2g) B
|
|
-0.6009 1 (B3g) A -> 1 (B3g) B
|
|
-0.3228 1 (B3g) A -> 2 (B3g) B
|
|
-0.3228 1 (B2g) A -> 2 (B2g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2896
|
|
15 Occ Alpha 1 (B3g) -0.2896
|
|
14 Vir Beta 1 (B2g) 0.0759
|
|
26 Vir Beta 2 (B2g) 0.2049
|
|
15 Vir Beta 1 (B3g) 0.0759
|
|
27 Vir Beta 2 (B3g) 0.2049
|
|
|
|
|
|
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 2.11e-01 5.0078 5.3182
|
|
1 0 6 5.50e-02 2.6320 2.6323
|
|
2 0 8 3.86e-03 1.6007 1.9441
|
|
3 0 10 5.53e-04 1.4653 1.8993
|
|
4 0 12 7.33e-05 1.4530 1.8994
|
|
5 2 14 6.69e-06 1.4474* 1.8984*
|
|
|
|
Davidson procedure converged
|
|
|
|
EOMSF transition 1/B1g
|
|
Total energy = -154.11583218 a.u. Excitation energy = 1.4474 eV.
|
|
R1^2 = 0.9039 R2^2 = 0.0961 Res^2 = 9.48e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
-0.6069 1 (B2g) A -> 1 (B3g) B
|
|
-0.6069 1 (B3g) A -> 1 (B2g) B
|
|
-0.2842 1 (B2g) A -> 2 (B3g) B
|
|
0.2842 1 (B3g) A -> 2 (B2g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2896
|
|
15 Occ Alpha 1 (B3g) -0.2896
|
|
14 Vir Beta 1 (B2g) 0.0759
|
|
26 Vir Beta 2 (B2g) 0.2049
|
|
15 Vir Beta 1 (B3g) 0.0759
|
|
27 Vir Beta 2 (B3g) 0.2049
|
|
|
|
|
|
EOMSF transition 2/B1g
|
|
Total energy = -154.09925886 a.u. Excitation energy = 1.8984 eV.
|
|
R1^2 = 0.9407 R2^2 = 0.0593 Res^2 = 3.91e-06
|
|
Conv-d = yes
|
|
|
|
Amplitude Transitions between orbitals
|
|
0.6255 1 (B3g) A -> 1 (B2g) B
|
|
-0.6255 1 (B2g) A -> 1 (B3g) B
|
|
-0.2767 1 (B3g) A -> 2 (B2g) B
|
|
-0.2767 1 (B2g) A -> 2 (B3g) B
|
|
|
|
Summary of significant orbitals:
|
|
|
|
Number Type Irrep Energy
|
|
14 Occ Alpha 1 (B2g) -0.2896
|
|
15 Occ Alpha 1 (B3g) -0.2896
|
|
14 Vir Beta 1 (B2g) 0.0759
|
|
26 Vir Beta 2 (B2g) 0.2049
|
|
15 Vir Beta 1 (B3g) 0.0759
|
|
27 Vir Beta 2 (B3g) 0.2049
|
|
|
|
|
|
EOMSF-CCSD calculation: CPU 31.24 s wall 34.39 s
|
|
|
|
Total ccman2 time: CPU 59.94 s wall 77.42 s
|
|
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
|
|
4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g
|
|
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
|
|
2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u
|
|
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
|
|
9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g
|
|
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
|
|
5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u
|
|
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
|
|
6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u
|
|
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
|
|
11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g
|
|
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
|
|
18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g
|
|
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
|
|
2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g
|
|
3.415
|
|
22 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.692 -0.536 -0.509 -0.509 -0.380
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
|
|
1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g
|
|
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
|
|
5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u
|
|
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
|
|
6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u
|
|
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
|
|
8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u
|
|
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
|
|
3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag
|
|
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
|
|
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au
|
|
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
|
|
4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag
|
|
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
|
|
5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u
|
|
3.018 3.295 3.423
|
|
21 Ag 8 B1g 22 Ag
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.242093 0.550633
|
|
2 C -0.242093 0.550633
|
|
3 C -0.242093 0.550633
|
|
4 C -0.242093 0.550633
|
|
5 H 0.242093 -0.050633
|
|
6 H 0.242093 -0.050633
|
|
7 H 0.242093 -0.050633
|
|
8 H 0.242093 -0.050633
|
|
--------------------------------------------------------
|
|
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 -21.8160 XY 0.0000 YY -21.8160
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.0295
|
|
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 -109.5969 XXXY 0.0000 XXYY -45.6336
|
|
XYYY 0.0000 YYYY -109.5969 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2907:22:372021MonMar2907:22:372021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@
|
|
|
|
Total job time: 82.10s(wall), 62.57s(cpu)
|
|
Mon Mar 29 07:22:37 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|