426 lines
24 KiB
Plaintext
426 lines
24 KiB
Plaintext
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Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp
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qchem AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/
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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 Thu Mar 25 07:24:56 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem11779//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-ADC3
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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 = ADC(3)
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BASIS = aug-cc-pVTZ
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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SF_STATES = [2,2,0,0,0,0,0,0]
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SPIN_FLIP = TRUE
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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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Requested basis set is aug-cc-pVTZ
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There are 92 shells and 276 basis functions
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Total memory of 4000 MB is distributed as follows:
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MEM_STATIC is set to 100 MB
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QALLOC/CCMAN JOB total memory use is 3900 MB
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Warning: actual memory use might exceed 4000 MB
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Total QAlloc Memory Limit 4000 MB
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Mega-Array Size 98 MB
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MEM_STATIC part 100 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-11 yielded 4260 shell pairs
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There are 38516 function pairs ( 51904 Cartesian)
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Smallest overlap matrix eigenvalue = 3.12E-06
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Q-Chem warning in module stvman/mkSTV.C, line 318:
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Overlap eigenvalue is smaller than square root of threshold
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Use THRESH >= 12 to get rid of this warning
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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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An unrestricted Hartree-Fock SCF calculation will be
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performed using Pulay DIIS extrapolation
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SCF converges when DIIS error is below 1.0E-08
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---------------------------------------
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Cycle Energy DIIS Error
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---------------------------------------
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1 -155.1839420078 2.57E-02
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2 -153.6595138417 1.65E-03
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3 -153.7023451289 4.17E-04
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4 -153.7060328069 1.37E-04
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5 -153.7063133700 1.81E-05
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6 -153.7063541118 4.09E-06
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7 -153.7063657432 1.53E-06
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8 -153.7063705185 5.63E-07
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9 -153.7063714258 1.00E-07
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10 -153.7063714565 2.15E-08
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11 -153.7063714673 8.02E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0188
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SCF time: CPU 100.28 s wall 101.62 s
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SCF energy in the final basis set = -153.70637147
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Total energy in the final basis set = -153.70637147
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================================================================================
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| A D C M A N |
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------------------------------------------------------------------------------
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| Components: |
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| - libvmm - 1.3-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Ilya Kaliman |
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| - libtensor - 2.5-trunk |
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| Authors: |
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| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
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| Ilya Kaliman |
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| - libwfa - 1.1-beta |
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| Authors: |
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| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
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| - libadc - 1.1-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
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| - adcman - 2.6-trunk |
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| Authors: |
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| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
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| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
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| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
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| Authors of earlier versions of ADCMAN: |
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| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
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================================================================================
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.707 -0.566 -0.553 -0.517 -0.517 -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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0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
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6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
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0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
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2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
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0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
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3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
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0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
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5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
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0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
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1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
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0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
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16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
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0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
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8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
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0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
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5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
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0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
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15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
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0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
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11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
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0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
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24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
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1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
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26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
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1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
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20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
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1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
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21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
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1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
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22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
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1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
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11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
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1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
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25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
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1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
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13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
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2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
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37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
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2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
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8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
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2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
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30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
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3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
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23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
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3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
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16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
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3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
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10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
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3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
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45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
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3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
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35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
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4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
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20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
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4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
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50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
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4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
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21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
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5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
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53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
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5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
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23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
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6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
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56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
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7.718 14.913 15.774 17.200 17.200
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58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
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Beta MOs, Unrestricted
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-- Occupied --
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-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.690 -0.536 -0.507 -0.507 -0.385
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5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
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-- Virtual --
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0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
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6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
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0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
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5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
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0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
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2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
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0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
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12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
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0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
|
|
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
|
|
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
|
|
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
|
|
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
|
|
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
|
|
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
|
|
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
|
|
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
|
|
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
|
|
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
|
|
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
|
|
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
|
|
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
|
|
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
|
|
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
|
|
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
|
|
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
|
|
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
|
|
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
|
|
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
|
|
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
|
|
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
|
|
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
|
|
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
|
|
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
|
|
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
|
|
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
|
|
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
|
|
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
|
|
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
|
|
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
|
|
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
|
|
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
|
|
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
|
|
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
|
|
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
|
|
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
|
|
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
|
|
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
|
|
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
|
|
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
|
|
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
|
|
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
|
|
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
|
|
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
|
|
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
|
|
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
|
|
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
|
|
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
|
|
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
|
|
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
|
|
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
|
|
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
|
|
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
|
|
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
|
|
6.923 7.160 7.721 14.921 15.783 17.208 17.208
|
|
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
|
|
|
|
--------------------------------------------------------------------------------
|
|
HF Summary
|
|
--------------------------------------------------------------------------------
|
|
Energy: -153.7063714673 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.790013, 91.790013, 20.622508]
|
|
Total <r^2> [a.u.]: 204.202534
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(2) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.6879172519 a.u.
|
|
Total energy: -154.3942887193 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.778018, 91.778018, 20.347761]
|
|
Total <r^2> [a.u.]: 203.903796
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(3) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.0267700503 a.u.
|
|
Total energy: -154.4210587696 a.u.
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.153e-01 4.477e-01 0.1773 n n Guess.
|
|
1 4 0 2.137e-01 3.043e-01 0.0401 n n
|
|
2 6 0 6.588e-02 9.794e-02 -0.0025 n n
|
|
3 8 0 2.482e-02 3.675e-02 -0.0079 n n
|
|
4 10 0 7.124e-03 1.036e-02 -0.0086 n n
|
|
5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed.
|
|
6 6 0 9.960e-04 1.419e-03 -0.0086 n n
|
|
7 8 0 3.471e-04 5.155e-04 -0.0086 n n
|