620 lines
34 KiB
Plaintext
620 lines
34 KiB
Plaintext
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Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
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qchem AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/
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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 Jan 28 10:24:21 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem30225//
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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-ADC2
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)
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BASIS = aug-cc-pVDZ
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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 0.7824854600 0.6720800100 -0.0000000000
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2 C -0.7824854600 0.6720800100 0.0000000000
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3 C 0.7824854600 -0.6720800100 -0.0000000000
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4 C -0.7824854600 -0.6720800100 0.0000000000
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5 H 1.5422776500 1.4340412300 -0.0000000000
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6 H -1.5422776500 1.4340412300 0.0000000000
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7 H 1.5422776500 -1.4340412300 -0.0000000000
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8 H -1.5422776500 -1.4340412300 0.0000000000
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----------------------------------------------------------------
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Molecular Point Group D2h NOp = 8
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Largest Abelian Subgroup D2h NOp = 8
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Nuclear Repulsion Energy = 98.83857161 hartrees
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There are 15 alpha and 13 beta electrons
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Requested basis set is aug-cc-pVDZ
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There are 56 shells and 128 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) 1.564971
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C ( 3) 1.344160 2.062983
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C ( 4) 2.062983 1.344160 1.564971
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H ( 5) 1.076043 2.446448 2.238980 3.136920
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H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
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H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
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H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
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H ( 7)
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H ( 8) 3.084555
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A cutoff of 1.0D-11 yielded 1596 shell pairs
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There are 8396 function pairs ( 9496 Cartesian)
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Smallest overlap matrix eigenvalue = 1.04E-05
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000022 hartrees
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Guess from superposition of atomic densities
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Warning: Energy on first SCF cycle will be non-variational
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SAD guess density has 28.000000 electrons
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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 -155.1272444610 5.50E-02
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2 -153.5858978626 3.46E-03
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3 -153.6286938828 8.60E-04
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4 -153.6322892345 2.19E-04
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5 -153.6324849382 3.94E-05
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6 -153.6325226830 8.51E-06
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7 -153.6325336843 3.10E-06
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8 -153.6325382341 1.20E-06
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9 -153.6325391486 2.87E-07
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10 -153.6325392118 5.63E-08
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11 -153.6325392171 1.42E-08
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12 -153.6325392165 3.17E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0178
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SCF time: CPU 4.92 s wall 5.20 s
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SCF energy in the final basis set = -153.63253922
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Total energy in the final basis set = -153.63253922
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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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-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
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3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
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0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
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5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
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0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
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5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
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0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
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7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
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0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
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11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
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0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
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9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
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0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
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11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
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0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
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5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
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1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
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14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
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1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
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8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
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1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
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7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
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1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
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7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
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2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
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8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
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2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
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21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
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4.434
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23 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.693 -0.556 -0.534 -0.453 -0.382
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
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5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
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0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
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5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
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0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
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8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
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0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
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6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
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0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
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3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
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0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
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10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
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0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
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5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
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0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
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5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
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1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
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6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
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1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
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6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
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1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
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17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
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1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
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18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
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2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
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20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
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2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
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9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
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3.601 3.663 4.444
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23 B3u 23 B2u 23 B1g
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--------------------------------------------------------------------------------
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HF Summary
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--------------------------------------------------------------------------------
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Energy: -153.6325392165 a.u.
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Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
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Total dipole [Debye]: 0.000000
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<r^2> [a.u.]: [ 101.860240, 85.028933, 20.919621]
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Total <r^2> [a.u.]: 207.808794
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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MP(2) Summary
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--------------------------------------------------------------------------------
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MP energy contribution: -0.5315795968 a.u.
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Total energy: -154.1641188133 a.u.
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Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
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Total dipole [Debye]: 0.000000
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<r^2> [a.u.]: [ 102.267870, 85.281360, 20.763356]
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Total <r^2> [a.u.]: 208.312586
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--------------------------------------------------------------------------------
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Starting Davidson for excited states of irrep Ag ...
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--------------------------------------------------------------------------------
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It NVec Conv Avg. Norm Max. Norm Conv. states Remark
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--------------------------------------------------------------------------------
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2 0 3.233e-01 4.648e-01 0.1575 n n Guess.
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1 4 0 1.440e-01 2.100e-01 0.0297 n n
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2 6 0 3.153e-02 4.729e-02 0.0107 n n
|
|
3 8 0 1.258e-02 1.970e-02 0.0083 n n
|
|
4 10 0 1.753e-03 2.799e-03 0.0082 n n
|
|
5 4 0 4.830e-04 7.359e-04 0.0082 n n Subspace collapsed.
|
|
6 6 0 1.340e-04 2.045e-04 0.0082 n n
|
|
7 8 0 4.719e-05 7.952e-05 0.0082 n n
|
|
8 10 0 2.047e-05 3.729e-05 0.0082 n n
|
|
9 4 0 6.624e-06 1.152e-05 0.0082 n n Subspace collapsed.
|
|
10 6 0 3.501e-06 6.534e-06 0.0082 n n
|
|
11 8 1 1.349e-06 2.634e-06 0.0082 y n
|
|
12 10 2 3.405e-07 6.544e-07 0.0082 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.0082 a.u. (converged)
|
|
State 1: excitation energy = 0.0671 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.341e-01 4.810e-01 0.0936 n n Guess.
|
|
1 4 0 1.567e-01 2.851e-01 -0.0363 n n
|
|
2 6 0 5.659e-02 1.068e-01 -0.0466 n n
|
|
3 8 0 2.092e-02 4.093e-02 -0.0474 n n
|
|
4 10 0 5.076e-03 9.908e-03 -0.0474 n n
|
|
5 4 0 1.168e-03 2.200e-03 -0.0474 n n Subspace collapsed.
|
|
6 6 0 1.088e-03 2.163e-03 -0.0474 n n
|
|
7 8 0 6.698e-04 1.338e-03 -0.0474 n n
|
|
8 10 0 1.621e-04 3.239e-04 -0.0474 n n
|
|
9 4 0 8.061e-05 1.612e-04 -0.0474 n n Subspace collapsed.
|
|
10 6 0 5.331e-05 1.066e-04 -0.0474 n n
|
|
11 8 1 2.881e-05 5.762e-05 -0.0474 y n
|
|
12 10 1 1.133e-05 2.266e-05 -0.0474 y n
|
|
13 4 1 3.693e-06 7.385e-06 -0.0474 y n Subspace collapsed.
|
|
14 6 1 2.572e-06 5.144e-06 -0.0474 y n
|
|
15 8 1 1.686e-06 3.371e-06 -0.0474 y n
|
|
16 10 1 7.879e-07 1.576e-06 -0.0474 y n
|
|
17 4 2 3.452e-07 6.905e-07 -0.0474 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0474 a.u. (converged)
|
|
State 1: excitation energy = 0.1037 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Excited State Summary
|
|
--------------------------------------------------------------------------------
|
|
Performing a spin-flip ADC calculation
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited state 1 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Ag R^2 = 4.50577e-10
|
|
|
|
Total energy: -154.2115594045 a.u.
|
|
Excitation energy: -1.290924 eV
|
|
|
|
Osc. strength: -0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9576, V2^2 = 0.0424
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B2g) B 0.8875
|
|
1 (B3g) A 2 (B2g) B -0.3225
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 2 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1g R^2 = 1.88541e-07
|
|
|
|
Total energy: -154.1559659072 a.u.
|
|
Excitation energy: 0.221852 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9555, V2^2 = 0.0445
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.6387
|
|
1 (B3g) A 1 (B3g) B -0.5563
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 3 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1g R^2 = 6.54437e-07
|
|
|
|
Total energy: -154.0970424785 a.u.
|
|
Excitation energy: 1.825240 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9438, V2^2 = 0.0562
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B -0.6489
|
|
1 (B3g) A 1 (B3g) B -0.5902
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 4 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 3 (-) Ag R^2 = 6.90488e-07
|
|
|
|
Total energy: -154.0603774400 a.u.
|
|
Excitation energy: 2.822946 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9295, V2^2 = 0.0705
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) B -0.7670
|
|
1 (B2g) A 2 (B3g) B -0.5258
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Time of ADC calculation: CPU 106.21 s wall 136.34 s
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
|
4.434
|
|
23 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
|
3.601 3.663 4.444
|
|
23 B3u 23 B2u 23 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C 0.205349 0.579516
|
|
2 C 0.205349 0.579516
|
|
3 C 0.205349 0.579516
|
|
4 C 0.205349 0.579516
|
|
5 H -0.205349 -0.079516
|
|
6 H -0.205349 -0.079516
|
|
7 H -0.205349 -0.079516
|
|
8 H -0.205349 -0.079516
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = -0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
-0.0000
|
|
Dipole Moment (Debye)
|
|
X -0.0000 Y -0.0000 Z 0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -20.7234 XY -0.0000 YY -22.7866
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX 0.0000 XXY -0.0000 XYY -0.0000
|
|
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
|
|
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ 0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -134.1328 XXXY 0.0000 XXYY -32.2292
|
|
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\ThuJan2810:26:442021ThuJan2810:26:442021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
|
|
|
Total job time: 142.89s(wall), 112.19s(cpu)
|
|
Thu Jan 28 10:26:44 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|