949 lines
40 KiB
Plaintext
949 lines
40 KiB
Plaintext
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
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qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/
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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 Fri Mar 26 07:46:25 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem21488//
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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-CC(2,3)
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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-cc(2,3)
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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 1.16s wall 2.00s
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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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* C C M A N *
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* *
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* Anna I. Krylov *
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* C. David Sherrill *
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* Steven R. Gwaltney *
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* Edward F. C. Byrd *
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* June 2000 *
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* *
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* AND *
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* *
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* Sergey V. Levchenko *
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* Lyudmila V. Slipchenko *
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* Tao Wang *
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* Ana-Maria C. Cristian *
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* *
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* November 2003 *
|
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* *
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* AND *
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* *
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* Piotr A. Pieniazek *
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* C. Melania Oana *
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* E. Epifanovsky *
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* *
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* October 2007 *
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* *
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* *
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******************************************************
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Testing symmetry... Orbitals in the original order:
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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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Setting symmetry... Orbitals will be reordered.
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No MO reordering is requested
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The orbitals are ordered and numbered as follows:
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Alpha orbitals:
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Number Energy Type Symmetry ANLMAN number Total number:
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NA -11.252 FCORE Ag 1Ag 1
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NA -11.251 FCORE B3u 1B3u 2
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NA -11.251 FCORE B2u 1B2u 3
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NA -11.250 FCORE Ag 2Ag 4
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0 -1.197 AOCC Ag 3Ag 5
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1 -0.719 AOCC Ag 4Ag 6
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2 -0.709 AOCC Ag 5Ag 7
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3 -0.554 AOCC B1g 1B1g 8
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4 -0.290 AOCC B2g 1B2g 9
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5 -0.290 AOCC B3g 1B3g 10
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6 -0.566 AOCC B1u 1B1u 11
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7 -0.899 AOCC B2u 2B2u 12
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8 -0.520 AOCC B2u 3B2u 13
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9 -0.899 AOCC B3u 2B3u 14
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10 -0.520 AOCC B3u 3B3u 15
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0 0.086 AVIRT Ag 6Ag 16
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1 0.102 AVIRT Ag 7Ag 17
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2 0.173 AVIRT Ag 8Ag 18
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3 0.289 AVIRT Ag 9Ag 19
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4 0.347 AVIRT Ag 10Ag 20
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5 0.396 AVIRT Ag 11Ag 21
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6 0.796 AVIRT Ag 12Ag 22
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7 0.881 AVIRT Ag 13Ag 23
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8 1.025 AVIRT Ag 14Ag 24
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9 1.154 AVIRT Ag 15Ag 25
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10 1.237 AVIRT Ag 16Ag 26
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11 1.492 AVIRT Ag 17Ag 27
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12 1.887 AVIRT Ag 18Ag 28
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13 1.906 AVIRT Ag 19Ag 29
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14 2.277 AVIRT Ag 20Ag 30
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15 2.985 AVIRT Ag 21Ag 31
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16 3.415 AVIRT Ag 22Ag 32
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17 0.140 AVIRT B1g 2B1g 33
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18 0.220 AVIRT B1g 3B1g 34
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19 0.524 AVIRT B1g 4B1g 35
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20 0.783 AVIRT B1g 5B1g 36
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21 1.089 AVIRT B1g 6B1g 37
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22 2.160 AVIRT B1g 7B1g 38
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23 3.288 AVIRT B1g 8B1g 39
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24 0.162 AVIRT B2g 2B2g 40
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25 0.910 AVIRT B2g 3B2g 41
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26 1.787 AVIRT B2g 4B2g 42
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27 2.477 AVIRT B2g 5B2g 43
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28 0.162 AVIRT B3g 2B3g 44
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29 0.910 AVIRT B3g 3B3g 45
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30 1.787 AVIRT B3g 4B3g 46
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31 2.477 AVIRT B3g 5B3g 47
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32 1.553 AVIRT Au 1Au 48
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33 2.618 AVIRT Au 2Au 49
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34 0.128 AVIRT B1u 2B1u 50
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35 0.139 AVIRT B1u 3B1u 51
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36 0.245 AVIRT B1u 4B1u 52
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37 0.897 AVIRT B1u 5B1u 53
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38 0.967 AVIRT B1u 6B1u 54
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39 1.544 AVIRT B1u 7B1u 55
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40 2.726 AVIRT B1u 8B1u 56
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41 0.083 AVIRT B2u 4B2u 57
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42 0.170 AVIRT B2u 5B2u 58
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43 0.248 AVIRT B2u 6B2u 59
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44 0.378 AVIRT B2u 7B2u 60
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45 0.454 AVIRT B2u 8B2u 61
|
|
46 0.951 AVIRT B2u 9B2u 62
|
|
47 1.129 AVIRT B2u 10B2u 63
|
|
48 1.252 AVIRT B2u 11B2u 64
|
|
49 1.487 AVIRT B2u 12B2u 65
|
|
50 2.286 AVIRT B2u 13B2u 66
|
|
51 2.750 AVIRT B2u 14B2u 67
|
|
52 2.987 AVIRT B2u 15B2u 68
|
|
53 0.083 AVIRT B3u 4B3u 69
|
|
54 0.170 AVIRT B3u 5B3u 70
|
|
55 0.248 AVIRT B3u 6B3u 71
|
|
56 0.378 AVIRT B3u 7B3u 72
|
|
57 0.454 AVIRT B3u 8B3u 73
|
|
58 0.951 AVIRT B3u 9B3u 74
|
|
59 1.129 AVIRT B3u 10B3u 75
|
|
60 1.252 AVIRT B3u 11B3u 76
|
|
61 1.487 AVIRT B3u 12B3u 77
|
|
62 2.286 AVIRT B3u 13B3u 78
|
|
63 2.750 AVIRT B3u 14B3u 79
|
|
64 2.987 AVIRT B3u 15B3u 80
|
|
|
|
Beta orbitals:
|
|
Number Energy Type Symmetry ANLMAN number Total number:
|
|
NA -11.241 FCORE Ag 1Ag 1
|
|
NA -11.240 FCORE B3u 1B3u 2
|
|
NA -11.240 FCORE B2u 1B2u 3
|
|
NA -11.239 FCORE Ag 2Ag 4
|
|
0 -1.148 AOCC Ag 3Ag 5
|
|
1 -0.696 AOCC Ag 4Ag 6
|
|
2 -0.692 AOCC Ag 5Ag 7
|
|
3 -0.536 AOCC B1g 1B1g 8
|
|
4 -0.380 AOCC B1u 1B1u 9
|
|
5 -0.846 AOCC B2u 2B2u 10
|
|
6 -0.509 AOCC B2u 3B2u 11
|
|
7 -0.846 AOCC B3u 2B3u 12
|
|
8 -0.509 AOCC B3u 3B3u 13
|
|
|
|
0 0.088 AVIRT Ag 6Ag 14
|
|
1 0.103 AVIRT Ag 7Ag 15
|
|
2 0.180 AVIRT Ag 8Ag 16
|
|
3 0.293 AVIRT Ag 9Ag 17
|
|
4 0.352 AVIRT Ag 10Ag 18
|
|
5 0.414 AVIRT Ag 11Ag 19
|
|
6 0.835 AVIRT Ag 12Ag 20
|
|
7 0.887 AVIRT Ag 13Ag 21
|
|
8 1.044 AVIRT Ag 14Ag 22
|
|
9 1.167 AVIRT Ag 15Ag 23
|
|
10 1.245 AVIRT Ag 16Ag 24
|
|
11 1.500 AVIRT Ag 17Ag 25
|
|
12 1.903 AVIRT Ag 18Ag 26
|
|
13 1.913 AVIRT Ag 19Ag 27
|
|
14 2.326 AVIRT Ag 20Ag 28
|
|
15 3.018 AVIRT Ag 21Ag 29
|
|
16 3.423 AVIRT Ag 22Ag 30
|
|
17 0.141 AVIRT B1g 2B1g 31
|
|
18 0.220 AVIRT B1g 3B1g 32
|
|
19 0.535 AVIRT B1g 4B1g 33
|
|
20 0.791 AVIRT B1g 5B1g 34
|
|
21 1.097 AVIRT B1g 6B1g 35
|
|
22 2.169 AVIRT B1g 7B1g 36
|
|
23 3.295 AVIRT B1g 8B1g 37
|
|
24 0.076 AVIRT B2g 1B2g 38
|
|
25 0.205 AVIRT B2g 2B2g 39
|
|
26 0.977 AVIRT B2g 3B2g 40
|
|
27 1.844 AVIRT B2g 4B2g 41
|
|
28 2.522 AVIRT B2g 5B2g 42
|
|
29 0.076 AVIRT B3g 1B3g 43
|
|
30 0.205 AVIRT B3g 2B3g 44
|
|
31 0.977 AVIRT B3g 3B3g 45
|
|
32 1.844 AVIRT B3g 4B3g 46
|
|
33 2.522 AVIRT B3g 5B3g 47
|
|
34 1.625 AVIRT Au 1Au 48
|
|
35 2.662 AVIRT Au 2Au 49
|
|
36 0.138 AVIRT B1u 2B1u 50
|
|
37 0.174 AVIRT B1u 3B1u 51
|
|
38 0.380 AVIRT B1u 4B1u 52
|
|
39 0.954 AVIRT B1u 5B1u 53
|
|
40 1.033 AVIRT B1u 6B1u 54
|
|
41 1.600 AVIRT B1u 7B1u 55
|
|
42 2.767 AVIRT B1u 8B1u 56
|
|
43 0.085 AVIRT B2u 4B2u 57
|
|
44 0.171 AVIRT B2u 5B2u 58
|
|
45 0.256 AVIRT B2u 6B2u 59
|
|
46 0.404 AVIRT B2u 7B2u 60
|
|
47 0.462 AVIRT B2u 8B2u 61
|
|
48 0.966 AVIRT B2u 9B2u 62
|
|
49 1.144 AVIRT B2u 10B2u 63
|
|
50 1.269 AVIRT B2u 11B2u 64
|
|
51 1.499 AVIRT B2u 12B2u 65
|
|
52 2.316 AVIRT B2u 13B2u 66
|
|
53 2.762 AVIRT B2u 14B2u 67
|
|
54 3.005 AVIRT B2u 15B2u 68
|
|
55 0.085 AVIRT B3u 4B3u 69
|
|
56 0.171 AVIRT B3u 5B3u 70
|
|
57 0.256 AVIRT B3u 6B3u 71
|
|
58 0.404 AVIRT B3u 7B3u 72
|
|
59 0.462 AVIRT B3u 8B3u 73
|
|
60 0.966 AVIRT B3u 9B3u 74
|
|
61 1.144 AVIRT B3u 10B3u 75
|
|
62 1.269 AVIRT B3u 11B3u 76
|
|
63 1.499 AVIRT B3u 12B3u 77
|
|
64 2.316 AVIRT B3u 13B3u 78
|
|
65 2.762 AVIRT B3u 14B3u 79
|
|
66 3.005 AVIRT B3u 15B3u 80
|
|
|
|
EOM_SF_STATES = 2 2 0 0 0 0 0 0
|
|
blck_tnsr_buffsz = 4608
|
|
ccjobtype = sp
|
|
ccman2 = 0
|
|
ccsd.dOV_threshold = 0
|
|
ccsd.diis_freq = 1
|
|
ccsd.diis_max_overlap = 1
|
|
ccsd.diis_min_overlap = 1e-11
|
|
ccsd.diis_size = 7
|
|
ccsd.diis_start = 3
|
|
ccsd.energy_convergence = 1e-08
|
|
ccsd.maxiter = 100
|
|
ccsd.restart = 0
|
|
ccsd.saveampl = 0
|
|
ccsd.scale_amp = 1
|
|
ccsd.solver = diis
|
|
ccsd.t_convergence = 1e-08
|
|
ccsd.z_convergence = 1e-08
|
|
do_efp = 0
|
|
do_ri = 0
|
|
eom.convergence = 1e-06
|
|
eom.do_fake_ipea = 0
|
|
eom.dthreshold = 1e-06
|
|
eom.filter_ipea = 0
|
|
eom.maxiter = 30
|
|
eom.maxvectors = 60
|
|
eom.nguess_doubles = 0
|
|
eom.nguess_singles = 0
|
|
eom.preconv_doubles = 0
|
|
eom.preconv_sd = 0
|
|
eom.preconv_singles = 0
|
|
eom.use_exdiag = 0
|
|
eomcorr = sdt
|
|
mgc.amodel = 0
|
|
mgc.canonize = 0
|
|
mgc.canonize_final = 0
|
|
mgc.canonize_freq = 50
|
|
mgc.dOV_threshold = 0
|
|
mgc.diis = 0
|
|
mgc.diis12_switch = 1e-05
|
|
mgc.diis_freq = 2
|
|
mgc.diis_max_overlap = 1
|
|
mgc.diis_min_overlap = 1e-11
|
|
mgc.diis_size = 7
|
|
mgc.diis_start = 2
|
|
mgc.do_ed_ccd = 0
|
|
mgc.do_qccd = 0
|
|
mgc.energy_convergence = 1e-08
|
|
mgc.hess_threshold = 0.01
|
|
mgc.iterate_ov = 0
|
|
mgc.maxiter = 100
|
|
mgc.maxtrank = 0
|
|
mgc.mgc_ampread = 0
|
|
mgc.mgc_amps = 2
|
|
mgc.mgc_ampscale = 0
|
|
mgc.mgc_cc_gvb_guess = 0
|
|
mgc.mgc_create_dm = 0
|
|
mgc.mgc_eom = 0
|
|
mgc.mgc_frzn_core = 0
|
|
mgc.mgc_gvb_n_pairs = 0
|
|
mgc.mgc_ip = 0
|
|
mgc.mgc_localinter = 0
|
|
mgc.mgc_localints = 1
|
|
mgc.mgc_oo_type = 0
|
|
mgc.mgc_ph = 0
|
|
mgc.mgc_renorm = 0
|
|
mgc.mgc_skip_ae = 0
|
|
mgc.mgc_write_ints = 0
|
|
mgc.nlpairs = 2
|
|
mgc.preconv_frozen = 0
|
|
mgc.preconv_t2z = 0
|
|
mgc.preconv_t2z_each = 0
|
|
mgc.reset_theta = 15
|
|
mgc.restart = 0
|
|
mgc.saveampl = 0
|
|
mgc.scale_amp = 1
|
|
mgc.solver = diis
|
|
mgc.t_convergence = 1e-08
|
|
mgc.theta_convergence = 0.0001
|
|
mgc.theta_grad_convergence = 0.0001
|
|
mgc.theta_grad_threshold = 0.01
|
|
mgc.theta_stepsize = 1
|
|
mgc.turn_on_qccd = 0.01
|
|
mgc.z_convergence = 1e-08
|
|
ooccd.canonize_final = 0
|
|
ooccd.canonize_freq = 50
|
|
ooccd.dOV_threshold = 0
|
|
ooccd.diis = 0
|
|
ooccd.diis12_switch = 1e-05
|
|
ooccd.diis_freq = 2
|
|
ooccd.diis_max_overlap = 1
|
|
ooccd.diis_min_overlap = 1e-11
|
|
ooccd.diis_size = 7
|
|
ooccd.diis_start = 2
|
|
ooccd.do_ed_ccd = 0
|
|
ooccd.do_qccd = 0
|
|
ooccd.energy_convergence = 1e-08
|
|
ooccd.hess_threshold = 0.01
|
|
ooccd.iterate_ov = 0
|
|
ooccd.maxiter = 100
|
|
ooccd.preconv_frozen = 0
|
|
ooccd.preconv_t2z = 0
|
|
ooccd.preconv_t2z_each = 0
|
|
ooccd.reset_theta = 15
|
|
ooccd.restart = 0
|
|
ooccd.saveampl = 0
|
|
ooccd.scale_amp = 1
|
|
ooccd.solver = diis
|
|
ooccd.t_convergence = 1e-08
|
|
ooccd.theta_convergence = 0.0001
|
|
ooccd.theta_grad_convergence = 0.0001
|
|
ooccd.theta_grad_threshold = 0.01
|
|
ooccd.theta_stepsize = 1
|
|
ooccd.turn_on_qccd = 0.01
|
|
ooccd.z_convergence = 1e-08
|
|
orbitals.canonize = 1
|
|
orbitals.do_fno = 0
|
|
orbitals.mp2_grad = 0
|
|
orbitals.mp2no_guess = 0
|
|
orbitals.reorthogonalize_mo = 0
|
|
orbitals.restart_no_scf = 0
|
|
orbitals.restricted_amplitudes = 1
|
|
orbitals.restricted_triples = 0
|
|
print_lvl = 1
|
|
pt_corr.incl_core_corr = 1
|
|
pt_corr.incl_virt_corr = 1
|
|
pt_corr.sd_corr_only = 0
|
|
refcorr = ccsd
|
|
solvent_model.cc_solvent = 0
|
|
svd.analyze_t2 = 0
|
|
svd.d1_d2_diag = 0
|
|
svd.energy_decomp = 0
|
|
svd.svd_algorithm = 1
|
|
svd.svd_decompose_geminals = 0
|
|
svd.svd_first_geminal = 0
|
|
svd.svd_incl_singles = 1
|
|
svd.svd_n_values = 1
|
|
svd.svd_plot_geminals = 0
|
|
svd.t2_lowrank = 0
|
|
test_mode = 0
|
|
threads = 1
|
|
tmp_maxbuffsz = 200
|
|
unrestricted = 1
|
|
|
|
MOLECULAR PARAMETERS:
|
|
ORB SYMM INFO:
|
|
POINT GROUP=D2h NIRREPS = 8
|
|
MOL ORB= 80
|
|
|
|
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
|
|
ORBSPI = 22 8 5 5 2 8 15 15
|
|
DOCC = 3 1 0 0 0 1 2 2
|
|
SOCC = 0 0 1 1 0 0 0 0
|
|
|
|
FDOCC = 2 0 0 0 0 0 1 1
|
|
RDOCC = 0 0 0 0 0 0 0 0
|
|
AAOCC = 3 1 1 1 0 1 2 2
|
|
BAOCC = 3 1 0 0 0 1 2 2
|
|
AAVIRT = 17 7 4 4 2 7 12 12
|
|
BAVIRT = 17 7 5 5 2 7 12 12
|
|
RUOCC = 0 0 0 0 0 0 0 0
|
|
FUOCC = 0 0 0 0 0 0 0 0
|
|
|
|
IRREP MULT TABLE:
|
|
0 1 2 3 4 5 6 7
|
|
1 0 3 2 5 4 7 6
|
|
2 3 0 1 6 7 4 5
|
|
3 2 1 0 7 6 5 4
|
|
4 5 6 7 0 1 2 3
|
|
5 4 7 6 1 0 3 2
|
|
6 7 4 5 2 3 0 1
|
|
7 6 5 4 3 2 1 0
|
|
|
|
ORBSYM ALPHA= Ag B3u B2u Ag Ag Ag Ag B1g B2g B3g
|
|
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
|
|
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
|
|
Ag Ag B1g B1g B1g B1g B1g B1g B1g B2g
|
|
B2g B2g B2g B3g B3g B3g B3g Au Au B1u
|
|
B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
ORBSYM BETA = Ag B3u B2u Ag Ag Ag Ag B1g B1u B2u
|
|
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
|
|
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
|
|
B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g
|
|
B2g B2g B3g B3g B3g B3g B3g Au Au B1u
|
|
B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u
|
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
|
|
|
|
|
BASIS ORBS = 80 MOL ORBS = 80
|
|
NAUXBASIS = 0
|
|
FROZEN OCC = 4 FROZEN VIR = 0
|
|
CORR ORBS = 76 CORR SP ORBS = 152
|
|
NUM ALP ELEC = 15 NUM BET ELEC = 13
|
|
NUM ALP EXPL = 11 NUM BET EXPL = 9
|
|
NUM SO OCC = 20 NUM SO VIR = 132
|
|
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
|
|
ORBS PER BLCK = 16 RESTRICTED_REF = 0
|
|
|
|
BLOCKING PARAMETERS:
|
|
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
|
|
NUM AVIRT BLOCKS= 9 NUM RVIRT BLOCKS= 0
|
|
|
|
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 9 8 7 4 4 2 7 12 12 9 8 7 5 5 2 7 12 12
|
|
|
|
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag Ag B1g B2g B3g Au B1u B2u B3u
|
|
|
|
EHF = -153.656377661 EMP2 = -154.136029112
|
|
|
|
Beginning CC iterations
|
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
|
1| CC|-| -154.150590674|1.5E-02|1.4E-01|
|
|
2| CC|-| -154.164369262|1.4E-02|5.5E-02|
|
|
3| CC|-| -154.166579135|2.2E-03|2.5E-02|
|
|
4| CC|+| -154.168621622|2.0E-03|9.6E-03|
|
|
5| CC|+| -154.169021153|4.0E-04|2.8E-03|
|
|
6| CC|+| -154.169024391|3.2E-06|6.4E-04|
|
|
7| CC|+| -154.169022752|1.6E-06|2.3E-04|
|
|
8| CC|+| -154.169023959|1.2E-06|6.2E-05|
|
|
9| CC|+| -154.169024185|2.3E-07|2.2E-05|
|
|
10| CC|+| -154.169024353|1.7E-07|8.1E-06|
|
|
11| CC|+| -154.169024400|4.7E-08|2.2E-06|
|
|
12| CC|+| -154.169024420|1.9E-08|7.5E-07|
|
|
13| CC|+| -154.169024412|7.8E-09|3.0E-07|
|
|
14| CC|+| -154.169024408|3.7E-09|1.1E-07|
|
|
15| CC|+| -154.169024406|2.5E-09|4.0E-08|
|
|
16| CC|+| -154.169024405|7.7E-10|1.6E-08|
|
|
17| CC|+| -154.169024405|2.0E-10|4.8E-09|
|
|
CC calculation converged, 17 iterations
|
|
|
|
|
|
Largest T amplitudes
|
|
Largest singles amplitudes:
|
|
Value i -> a
|
|
0.0361 4( B1u ) B -> 39( B1u ) B
|
|
-0.0284 4( B1u ) B -> 36( B1u ) B
|
|
-0.0184 5( B3g ) A -> 29( B3g ) A
|
|
0.0184 4( B2g ) A -> 25( B2g ) A
|
|
0.0130 4( B1u ) B -> 41( B1u ) B
|
|
|
|
Largest doubles amplitudes:
|
|
Value i j -> a b
|
|
0.0650 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 29( B3g ) B
|
|
0.0650 4( B2g ) A, 4( B1u ) B -> 35( B1u ) A, 24( B2g ) B
|
|
-0.0627 5( B3g ) A, 4( B1u ) B -> 36( B1u ) A, 29( B3g ) B
|
|
-0.0627 4( B2g ) A, 4( B1u ) B -> 36( B1u ) A, 24( B2g ) B
|
|
0.0460 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 30( B3g ) B
|
|
|
|
EHF = -153.656377661
|
|
EMP2 = -154.136029112
|
|
Correlation Energy = -0.512646744
|
|
CCSD Total Energy = -154.169024405
|
|
|
|
|
|
CCSD or (V)OO-CCD job: CPU 26.02 s wall 89.19 s
|
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
|
Doubles diagonal is not filtered.
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 94 ( 0.4430)
|
|
State 2: 4 -> 89 ( 0.4430)
|
|
|
|
2 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.6E-01 | 2 |
|
|
1| 0 |3.6E-02 | 4 |
|
|
2| 0 |8.8E-03 | 6 |
|
|
3| 0 |1.7E-03 | 8 |
|
|
4| 0 |3.3E-04 | 10 |
|
|
5| 0 |8.8E-05 | 12 |
|
|
6| 0 |2.0E-05 | 14 |
|
|
7| 0 |3.5E-06 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.79E-07; ||Res||=2.37E-06
|
|
|
|
8| 2 |5.8E-07 | 18 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 8 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 -0.016398
|
|
1 -0.009311
|
|
|
|
2 lowest LOWSPIN roots of symmetry Ag :
|
|
Root 1 Conv-d yes Tot Ene= -154.185422449 hartree (Ex Ene -0.4462 eV), U0^2=0.000000, U1^2=0.943055, U2^2=0.052171 ||Res||=7.9E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.5921 5( B3g ) A -> 29( B3g ) B
|
|
0.5921 4( B2g ) A -> 24( B2g ) B
|
|
0.3249 5( B3g ) A -> 30( B3g ) B
|
|
0.3249 4( B2g ) A -> 25( B2g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.178335104 hartree (Ex Ene -0.2534 eV), U0^2=0.000000, U1^2=0.923924, U2^2=0.072637 ||Res||=3.8E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.5943 5( B3g ) A -> 29( B3g ) B
|
|
0.5943 4( B2g ) A -> 24( B2g ) B
|
|
-0.3207 5( B3g ) A -> 30( B3g ) B
|
|
0.3207 4( B2g ) A -> 25( B2g ) B
|
|
|
|
Singles guess formation using Slater determinants:
|
|
State 1: 5 -> 89 ( 0.4430)
|
|
State 2: 4 -> 94 ( 0.4430)
|
|
|
|
2 singly-excited guess vectors generated
|
|
|
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
|
|
|
Itr|ConvR|ResNormR|NVecs|Comments
|
|
0| 0 |1.8E-01 | 2 |
|
|
1| 0 |4.2E-02 | 4 |
|
|
2| 0 |1.2E-02 | 6 |
|
|
3| 0 |2.8E-03 | 8 |
|
|
4| 0 |5.5E-04 | 10 |
|
|
5| 0 |1.4E-04 | 12 |
|
|
6| 0 |3.2E-05 | 14 |
|
|
7| 0 |7.6E-06 | 16 |
|
|
8| 0 |1.6E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.60E-07; ||Res||=1.34E-06
|
|
NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.62E-07; ||Res||=1.88E-06
|
|
|
|
9| 2 |3.6E-07 | 20 |Collapse current subspace
|
|
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
|
|
Excitation energies, hartree
|
|
0
|
|
0 0.038934
|
|
1 0.059553
|
|
|
|
2 lowest LOWSPIN roots of symmetry B1g :
|
|
Root 1 Conv-d yes Tot Ene= -154.130090605 hartree (Ex Ene 1.0594 eV), U0^2=0.000000, U1^2=0.853914, U2^2=0.136765 ||Res||=2.5E-07
|
|
Right U1:
|
|
Value i -> a
|
|
-0.5877 5( B3g ) A -> 24( B2g ) B
|
|
-0.5877 4( B2g ) A -> 29( B3g ) B
|
|
-0.2805 5( B3g ) A -> 25( B2g ) B
|
|
-0.2805 4( B2g ) A -> 30( B3g ) B
|
|
|
|
Root 2 Conv-d yes Tot Ene= -154.109471496 hartree (Ex Ene 1.6205 eV), U0^2=0.000000, U1^2=0.919023, U2^2=0.075910 ||Res||=4.6E-07
|
|
Right U1:
|
|
Value i -> a
|
|
0.6169 5( B3g ) A -> 24( B2g ) B
|
|
-0.6169 4( B2g ) A -> 29( B3g ) B
|
|
0.2765 5( B3g ) A -> 25( B2g ) B
|
|
-0.2765 4( B2g ) A -> 30( B3g ) B
|
|
|
|
|
|
|
|
EOM(2,3) CPU 17674.85 s wall 120662.33 s
|
|
|
|
|
|
CCMAN JOB: ALL CPU 17700.97 s wall 120751.65 s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.252 -11.251 -11.251 -11.250 -1.197 -0.719 -0.709 -0.554
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g
|
|
-0.290 -0.290 -0.566 -0.899 -0.520 -0.899 -0.520
|
|
1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
|
|
-- Virtual --
|
|
0.086 0.102 0.173 0.289 0.347 0.396 0.796 0.881
|
|
6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag
|
|
1.025 1.154 1.237 1.492 1.887 1.906 2.277 2.985
|
|
14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag
|
|
3.415 0.140 0.220 0.524 0.783 1.089 2.160 3.288
|
|
22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g
|
|
0.162 0.910 1.787 2.477 0.162 0.910 1.787 2.477
|
|
2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g
|
|
1.553 2.618 0.128 0.139 0.245 0.897 0.967 1.544
|
|
1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u 6 B1u 7 B1u
|
|
2.726 0.083 0.170 0.248 0.378 0.454 0.951 1.129
|
|
8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u
|
|
1.252 1.487 2.286 2.750 2.987 0.083 0.170 0.248
|
|
11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u
|
|
0.378 0.454 0.951 1.129 1.252 1.487 2.286 2.750
|
|
7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u
|
|
2.987
|
|
15 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.241 -11.240 -11.240 -11.239 -1.148 -0.696 -0.692 -0.536
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g
|
|
-0.380 -0.846 -0.509 -0.846 -0.509
|
|
1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
|
|
-- Virtual --
|
|
0.088 0.103 0.180 0.293 0.352 0.414 0.835 0.887
|
|
6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag
|
|
1.044 1.167 1.245 1.500 1.903 1.913 2.326 3.018
|
|
14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag
|
|
3.423 0.141 0.220 0.535 0.791 1.097 2.169 3.295
|
|
22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g
|
|
0.076 0.205 0.977 1.844 2.522 0.076 0.205 0.977
|
|
1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g
|
|
1.844 2.522 1.625 2.662 0.138 0.174 0.380 0.954
|
|
4 B3g 5 B3g 1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u
|
|
1.033 1.600 2.767 0.085 0.171 0.256 0.404 0.462
|
|
6 B1u 7 B1u 8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u
|
|
0.966 1.144 1.269 1.499 2.316 2.762 3.005 0.085
|
|
9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u
|
|
0.171 0.256 0.404 0.462 0.966 1.144 1.269 1.499
|
|
5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u
|
|
2.316 2.762 3.005
|
|
13 B3u 14 B3u 15 B3u
|
|
--------------------------------------------------------------
|
|
|
|
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\SatMar2717:18:592021SatMar2717:18:592021\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: 120753.44s(wall), 17702.31s(cpu)
|
|
Sat Mar 27 17:18:59 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
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|