1325 lines
73 KiB
Plaintext
1325 lines
73 KiB
Plaintext
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Running Job 1 of 1 cbutadiene_rect_sf_adc2_x.inp
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qchem cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/
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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 Tue Dec 22 08:35:45 2020
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem47694//
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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-x
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$end
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$molecule
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0 3
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C
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C 1 ccs
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C 2 ccd 1 ccc
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C 3 ccs 2 ccc 1 dihh
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H 1 hc 2 hccs 3 dihc
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H 2 hc 3 hccd 4 dihc
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H 3 hc 4 hccs 1 dihc
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H 4 hc 1 hccd 2 dihc
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ccs 1.566000
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ccd 1.343000
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hc 1.074000
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ccc 90.000
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hccs 134.910
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hccd 135.090
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dihh 0.000
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dihc 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)-X
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BASIS = CC-PVTZ
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PURECART = 2222
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 3
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EE_SINGLETS = 3
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N_FROZEN_CORE = 0
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SF_STATES = 2
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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 0.7830000000 0.6715000000 -0.0000000000
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2 C -0.7830000000 0.6715000000 0.0000000000
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3 C -0.7830000000 -0.6715000000 0.0000000000
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4 C 0.7830000000 -0.6715000000 -0.0000000000
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5 H 1.5412388325 1.4321246597 -0.0000000000
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6 H -1.5412388325 1.4321246597 0.0000000000
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7 H -1.5412388325 -1.4321246597 0.0000000000
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8 H 1.5412388325 -1.4321246597 -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 = 98.88215601 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 cc-pVTZ
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There are 64 shells and 200 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) 1.566000
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C ( 3) 2.063009 1.343000
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C ( 4) 1.343000 2.063009 1.566000
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H ( 5) 1.074000 2.445534 3.134856 2.236104
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H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
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H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
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H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
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H ( 7)
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H ( 8) 3.082478
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A cutoff of 1.0D-11 yielded 2048 shell pairs
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There are 20278 function pairs
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Smallest overlap matrix eigenvalue = 3.76E-05
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Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = 0.0000000145 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 10.376820 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 -32.3473765355 4.70E-02
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2 -96.5468690892 1.97E-01
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3 -98.9259392322 1.94E-01
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4 -98.8704852287 1.94E-01
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5 -98.7924773034 1.94E-01
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6 -136.8896365817 4.16E-02
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7 -145.6617268318 3.90E-02
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8 -153.1245853138 8.85E-03
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9 -153.6421363421 1.73E-03
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10 -153.6662068476 2.25E-04
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11 -153.6668970928 7.89E-05
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12 -153.6669864601 1.09E-05
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13 -153.6669913963 2.32E-06
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14 -153.6669918807 7.37E-07
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15 -153.6669919480 2.01E-07
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16 -153.6669919593 2.92E-08
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17 -153.6669919610 1.33E-08
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18 -153.6669919621 4.69E-09 Convergence criterion met
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---------------------------------------
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<S^2> = 2.0179
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SCF time: CPU 20.34 s wall 22.16 s
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SCF energy in the final basis set = -153.66699196
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Total energy in the final basis set = -153.66699196
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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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| |
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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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| |
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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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| |
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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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| |
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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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| |
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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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| |
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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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================================================================================
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -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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0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
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5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
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0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
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7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
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0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
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8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
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0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
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8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
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1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
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9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
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1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
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5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
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1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
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4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
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1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
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5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
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2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
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16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
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2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
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18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
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2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
|
||
|
|
7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
|
||
|
|
3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
|
||
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
||
|
|
3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
|
||
|
|
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
|
||
|
|
3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
|
||
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
|
||
|
|
3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
|
||
|
|
24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
||
|
|
3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
|
||
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
||
|
|
4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
|
||
|
|
12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
|
||
|
|
4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
|
||
|
|
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
|
||
|
|
4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
|
||
|
|
14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
|
||
|
|
5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
|
||
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
|
||
|
|
5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
|
||
|
|
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
|
||
|
|
6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
|
||
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
||
|
|
8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
|
||
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
||
|
|
30.661
|
||
|
|
35 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.691 -0.554 -0.532 -0.449 -0.379
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
|
||
|
|
0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
|
||
|
|
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
|
||
|
|
0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
|
||
|
|
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
|
||
|
|
0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
|
||
|
|
2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
|
||
|
|
0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
|
||
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
|
||
|
|
1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
|
||
|
|
10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
||
|
|
1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
|
||
|
|
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
|
||
|
|
1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
|
||
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
|
||
|
|
1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
|
||
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
||
|
|
2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
|
||
|
|
15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
|
||
|
|
2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
|
||
|
|
9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
|
||
|
|
3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
|
||
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
||
|
|
3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
|
||
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
||
|
|
3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
|
||
|
|
10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
||
|
|
3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
|
||
|
|
9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
|
||
|
|
3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
|
||
|
|
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
|
||
|
|
4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
|
||
|
|
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
|
||
|
|
4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
|
||
|
|
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
||
|
|
4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
|
||
|
|
27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
|
||
|
|
5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
|
||
|
|
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
|
||
|
|
5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
|
||
|
|
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
|
||
|
|
6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
|
||
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
||
|
|
8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
|
||
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
||
|
|
15.262 20.287 30.665
|
||
|
|
35 B3u 35 B2u 35 B1g
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.6669919621 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.764576, 84.616264, 20.473372]
|
||
|
|
Total <r^2> [a.u.]: 206.854213
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.6900445990 a.u.
|
||
|
|
Total energy: -154.3570365611 a.u.
|
||
|
|
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.746554, 84.448512, 20.116544]
|
||
|
|
Total <r^2> [a.u.]: 206.311610
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.009e-01 5.920e-01 0.1302 n n Guess.
|
||
|
|
1 4 0 1.022e-01 1.516e-01 -0.0039 n n
|
||
|
|
2 6 0 3.446e-02 5.114e-02 -0.0165 n n
|
||
|
|
3 8 0 1.110e-02 1.699e-02 -0.0180 n n
|
||
|
|
4 10 0 2.950e-03 4.558e-03 -0.0182 n n
|
||
|
|
5 4 0 1.070e-03 1.825e-03 -0.0182 n n Subspace collapsed.
|
||
|
|
6 6 0 4.604e-04 8.152e-04 -0.0182 n n
|
||
|
|
7 8 0 1.445e-04 2.375e-04 -0.0182 n n
|
||
|
|
8 10 0 5.006e-05 7.570e-05 -0.0182 n n
|
||
|
|
9 4 0 2.093e-05 3.111e-05 -0.0182 n n Subspace collapsed.
|
||
|
|
10 6 0 9.856e-06 1.483e-05 -0.0182 n n
|
||
|
|
11 8 0 3.508e-06 5.145e-06 -0.0182 n n
|
||
|
|
12 10 0 1.271e-06 2.067e-06 -0.0182 n n
|
||
|
|
13 4 2 4.850e-07 7.400e-07 -0.0182 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0182 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0391 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.134e-01 5.948e-01 0.0823 n n Guess.
|
||
|
|
1 4 0 1.288e-01 2.021e-01 -0.0614 n n
|
||
|
|
2 6 0 4.804e-02 7.926e-02 -0.0743 n n
|
||
|
|
3 8 0 1.826e-02 3.223e-02 -0.0760 n n
|
||
|
|
4 10 0 4.968e-03 8.959e-03 -0.0761 n n
|
||
|
|
5 4 0 1.797e-03 3.253e-03 -0.0761 n n Subspace collapsed.
|
||
|
|
6 6 0 1.125e-03 2.131e-03 -0.0761 n n
|
||
|
|
7 8 0 7.097e-04 1.403e-03 -0.0761 n n
|
||
|
|
8 10 0 2.407e-04 4.767e-04 -0.0761 n n
|
||
|
|
9 4 0 9.447e-05 1.872e-04 -0.0761 n n Subspace collapsed.
|
||
|
|
10 6 0 7.711e-05 1.537e-04 -0.0761 n n
|
||
|
|
11 8 0 2.925e-05 5.839e-05 -0.0761 n n
|
||
|
|
12 10 0 1.401e-05 2.800e-05 -0.0761 n n
|
||
|
|
13 4 1 5.755e-06 1.150e-05 -0.0761 y n Subspace collapsed.
|
||
|
|
14 6 1 3.509e-06 7.014e-06 -0.0761 y n
|
||
|
|
15 8 1 2.046e-06 4.092e-06 -0.0761 y n
|
||
|
|
16 10 1 9.401e-07 1.880e-06 -0.0761 y n
|
||
|
|
17 4 2 3.546e-07 7.092e-07 -0.0761 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0761 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0633 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.796e-01 6.314e-01 0.3401 n n Guess.
|
||
|
|
1 4 0 1.486e-01 2.403e-01 0.2252 n n
|
||
|
|
2 6 0 5.560e-02 8.674e-02 0.1966 n n
|
||
|
|
3 8 0 3.017e-02 4.380e-02 0.1914 n n
|
||
|
|
4 10 0 1.692e-02 2.444e-02 0.1899 n n
|
||
|
|
5 4 0 9.928e-03 1.413e-02 0.1896 n n Subspace collapsed.
|
||
|
|
6 6 0 1.131e-02 1.669e-02 0.1892 n n
|
||
|
|
7 8 0 6.453e-03 9.691e-03 0.1890 n n
|
||
|
|
8 10 0 2.726e-03 4.243e-03 0.1889 n n
|
||
|
|
9 4 0 1.546e-03 2.213e-03 0.1889 n n Subspace collapsed.
|
||
|
|
10 6 0 1.374e-03 2.085e-03 0.1889 n n
|
||
|
|
11 8 0 6.670e-04 9.905e-04 0.1889 n n
|
||
|
|
12 10 0 5.558e-04 8.752e-04 0.1889 n n
|
||
|
|
13 4 0 3.175e-04 5.117e-04 0.1889 n n Subspace collapsed.
|
||
|
|
14 6 0 3.990e-04 6.710e-04 0.1889 n n
|
||
|
|
15 8 0 2.322e-04 4.147e-04 0.1889 n n
|
||
|
|
16 10 0 1.686e-04 3.075e-04 0.1889 n n
|
||
|
|
17 4 0 1.050e-04 1.891e-04 0.1889 n n Subspace collapsed.
|
||
|
|
18 6 0 9.771e-05 1.756e-04 0.1889 n n
|
||
|
|
19 8 0 4.334e-05 7.872e-05 0.1889 n n
|
||
|
|
20 10 0 4.697e-05 8.736e-05 0.1889 n n
|
||
|
|
21 4 0 2.525e-05 4.752e-05 0.1889 n n Subspace collapsed.
|
||
|
|
22 6 0 3.586e-05 6.878e-05 0.1889 n n
|
||
|
|
23 8 0 2.115e-05 4.114e-05 0.1889 n n
|
||
|
|
24 10 0 1.643e-05 3.213e-05 0.1889 n n
|
||
|
|
25 4 0 1.051e-05 2.051e-05 0.1889 n n Subspace collapsed.
|
||
|
|
26 6 0 9.910e-06 1.935e-05 0.1889 n n
|
||
|
|
27 8 0 4.276e-06 8.378e-06 0.1889 n n
|
||
|
|
28 10 0 5.238e-06 1.032e-05 0.1889 n n
|
||
|
|
29 4 1 2.574e-06 5.083e-06 0.1889 y n Subspace collapsed.
|
||
|
|
30 6 0 3.870e-06 7.673e-06 0.1889 n n
|
||
|
|
31 8 1 2.303e-06 4.580e-06 0.1889 y n
|
||
|
|
32 10 1 1.850e-06 3.684e-06 0.1889 y n
|
||
|
|
33 4 1 1.204e-06 2.396e-06 0.1889 y n Subspace collapsed.
|
||
|
|
34 6 1 1.113e-06 2.215e-06 0.1889 y n
|
||
|
|
35 8 2 4.710e-07 9.383e-07 0.1889 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1889 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2033 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.126e-01 4.511e-01 0.3084 n n Guess.
|
||
|
|
1 4 0 9.954e-02 1.420e-01 0.1934 n n
|
||
|
|
2 6 0 3.906e-02 5.975e-02 0.1805 n n
|
||
|
|
3 8 0 1.944e-02 3.209e-02 0.1784 n n
|
||
|
|
4 10 0 3.227e-02 6.385e-02 0.1781 n n
|
||
|
|
5 4 0 1.611e-02 3.190e-02 0.1780 n n Subspace collapsed.
|
||
|
|
6 6 0 6.213e-02 1.242e-01 0.1780 n n
|
||
|
|
7 8 0 2.333e-02 4.662e-02 0.1779 n n
|
||
|
|
8 10 0 9.793e-03 1.957e-02 0.1779 n n
|
||
|
|
9 4 0 5.911e-03 1.181e-02 0.1779 n n Subspace collapsed.
|
||
|
|
10 6 0 4.142e-03 8.279e-03 0.1779 n n
|
||
|
|
11 8 0 1.794e-03 3.587e-03 0.1779 n n
|
||
|
|
12 10 0 9.428e-04 1.884e-03 0.1779 n n
|
||
|
|
13 4 0 5.890e-04 1.177e-03 0.1779 n n Subspace collapsed.
|
||
|
|
14 6 0 4.195e-04 8.385e-04 0.1779 n n
|
||
|
|
15 8 0 2.914e-04 5.826e-04 0.1779 n n
|
||
|
|
16 10 0 2.144e-04 4.288e-04 0.1779 n n
|
||
|
|
17 4 0 1.175e-04 2.348e-04 0.1779 n n Subspace collapsed.
|
||
|
|
18 6 0 7.617e-05 1.523e-04 0.1779 n n
|
||
|
|
19 8 0 5.018e-05 1.003e-04 0.1779 n n
|
||
|
|
20 10 0 4.174e-05 8.345e-05 0.1779 n n
|
||
|
|
21 4 1 2.437e-05 4.873e-05 0.1779 y n Subspace collapsed.
|
||
|
|
22 6 1 1.936e-05 3.872e-05 0.1779 y n
|
||
|
|
23 8 1 1.325e-05 2.649e-05 0.1779 y n
|
||
|
|
24 10 1 1.041e-05 2.082e-05 0.1779 y n
|
||
|
|
25 4 1 6.028e-06 1.205e-05 0.1779 y n Subspace collapsed.
|
||
|
|
26 6 1 4.168e-06 8.335e-06 0.1779 y n
|
||
|
|
27 8 1 2.602e-06 5.203e-06 0.1779 y n
|
||
|
|
28 10 1 2.229e-06 4.458e-06 0.1779 y n
|
||
|
|
29 4 1 1.312e-06 2.624e-06 0.1779 y n Subspace collapsed.
|
||
|
|
30 6 1 1.104e-06 2.209e-06 0.1779 y n
|
||
|
|
31 8 1 7.250e-07 1.450e-06 0.1779 y n
|
||
|
|
32 10 1 5.837e-07 1.167e-06 0.1779 y n
|
||
|
|
33 4 2 3.299e-07 6.597e-07 0.1779 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1779 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1997 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.840e-01 6.169e-01 0.3165 n n Guess.
|
||
|
|
1 4 0 1.566e-01 2.244e-01 0.1616 n n
|
||
|
|
2 6 0 5.625e-02 8.140e-02 0.1350 n n
|
||
|
|
3 8 0 3.809e-02 6.576e-02 0.1302 n n
|
||
|
|
4 10 0 2.589e-02 4.709e-02 0.1289 n n
|
||
|
|
5 4 0 1.347e-02 2.459e-02 0.1286 n n Subspace collapsed.
|
||
|
|
6 6 0 1.262e-02 2.225e-02 0.1283 n n
|
||
|
|
7 8 0 7.690e-03 1.436e-02 0.1282 n n
|
||
|
|
8 10 0 4.309e-03 8.293e-03 0.1282 n n
|
||
|
|
9 4 0 1.829e-03 3.423e-03 0.1282 n n Subspace collapsed.
|
||
|
|
10 6 0 1.145e-03 1.929e-03 0.1282 n n
|
||
|
|
11 8 0 7.029e-04 1.306e-03 0.1282 n n
|
||
|
|
12 10 0 5.105e-04 9.668e-04 0.1282 n n
|
||
|
|
13 4 0 2.917e-04 5.636e-04 0.1282 n n Subspace collapsed.
|
||
|
|
14 6 0 2.405e-04 4.605e-04 0.1282 n n
|
||
|
|
15 8 0 1.421e-04 2.766e-04 0.1282 n n
|
||
|
|
16 10 0 1.248e-04 2.450e-04 0.1282 n n
|
||
|
|
17 4 0 6.953e-05 1.374e-04 0.1282 n n Subspace collapsed.
|
||
|
|
18 6 0 8.560e-05 1.700e-04 0.1282 n n
|
||
|
|
19 8 0 5.671e-05 1.131e-04 0.1282 n n
|
||
|
|
20 10 0 6.882e-05 1.375e-04 0.1282 n n
|
||
|
|
21 4 0 3.062e-05 6.117e-05 0.1282 n n Subspace collapsed.
|
||
|
|
22 6 0 3.776e-05 7.546e-05 0.1282 n n
|
||
|
|
23 8 0 2.338e-05 4.674e-05 0.1282 n n
|
||
|
|
24 10 0 3.045e-05 6.088e-05 0.1282 n n
|
||
|
|
25 4 1 1.656e-05 3.311e-05 0.1282 y n Subspace collapsed.
|
||
|
|
26 6 1 2.330e-05 4.659e-05 0.1282 y n
|
||
|
|
27 8 1 1.620e-05 3.240e-05 0.1282 y n
|
||
|
|
28 10 1 1.774e-05 3.548e-05 0.1282 y n
|
||
|
|
29 4 1 9.236e-06 1.847e-05 0.1282 y n Subspace collapsed.
|
||
|
|
30 6 1 1.050e-05 2.101e-05 0.1282 y n
|
||
|
|
31 8 1 6.571e-06 1.314e-05 0.1282 y n
|
||
|
|
32 10 1 7.462e-06 1.492e-05 0.1282 y n
|
||
|
|
33 4 1 4.477e-06 8.954e-06 0.1282 y n Subspace collapsed.
|
||
|
|
34 6 1 5.205e-06 1.041e-05 0.1282 y n
|
||
|
|
35 8 1 3.869e-06 7.739e-06 0.1282 y n
|
||
|
|
36 10 1 4.009e-06 8.017e-06 0.1282 y n
|
||
|
|
37 4 1 2.305e-06 4.610e-06 0.1282 y n Subspace collapsed.
|
||
|
|
38 6 1 2.450e-06 4.900e-06 0.1282 y n
|
||
|
|
39 8 1 1.474e-06 2.948e-06 0.1282 y n
|
||
|
|
40 10 1 1.894e-06 3.787e-06 0.1282 y n
|
||
|
|
41 4 1 1.018e-06 2.037e-06 0.1282 y n Subspace collapsed.
|
||
|
|
42 6 1 1.124e-06 2.249e-06 0.1282 y n
|
||
|
|
43 8 1 9.468e-07 1.894e-06 0.1282 y n
|
||
|
|
44 10 1 9.335e-07 1.867e-06 0.1282 y n
|
||
|
|
45 4 1 5.780e-07 1.156e-06 0.1282 y n Subspace collapsed.
|
||
|
|
46 6 1 5.049e-07 1.010e-06 0.1282 y n
|
||
|
|
47 8 2 3.044e-07 6.087e-07 0.1282 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1282 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1600 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 3.677e-01 5.994e-01 0.3280 n n Guess.
|
||
|
|
1 4 0 1.677e-01 2.993e-01 0.2154 n n
|
||
|
|
2 6 0 6.299e-02 1.124e-01 0.2008 n n
|
||
|
|
3 8 0 3.129e-02 5.325e-02 0.1967 n n
|
||
|
|
4 10 0 1.532e-02 2.553e-02 0.1944 n n
|
||
|
|
5 4 0 8.509e-03 1.450e-02 0.1940 n n Subspace collapsed.
|
||
|
|
6 6 0 8.463e-03 1.436e-02 0.1937 n n
|
||
|
|
7 8 0 6.066e-03 1.090e-02 0.1935 n n
|
||
|
|
8 10 0 3.669e-03 6.453e-03 0.1934 n n
|
||
|
|
9 4 0 3.277e-03 6.093e-03 0.1933 n n Subspace collapsed.
|
||
|
|
10 6 0 3.055e-03 5.715e-03 0.1933 n n
|
||
|
|
11 8 0 2.709e-03 5.228e-03 0.1932 n n
|
||
|
|
12 10 0 2.870e-03 5.465e-03 0.1932 n n
|
||
|
|
13 4 0 1.619e-03 3.101e-03 0.1932 n n Subspace collapsed.
|
||
|
|
14 6 0 1.708e-03 3.224e-03 0.1932 n n
|
||
|
|
15 8 0 1.420e-03 2.688e-03 0.1932 n n
|
||
|
|
16 10 0 1.232e-03 2.313e-03 0.1932 n n
|
||
|
|
17 4 0 1.020e-03 1.925e-03 0.1932 n n Subspace collapsed.
|
||
|
|
18 6 0 9.886e-04 1.863e-03 0.1932 n n
|
||
|
|
19 8 0 8.345e-04 1.575e-03 0.1932 n n
|
||
|
|
20 10 0 1.020e-03 1.908e-03 0.1932 n n
|
||
|
|
21 4 0 5.766e-04 1.077e-03 0.1931 n n Subspace collapsed.
|
||
|
|
22 6 0 6.044e-04 1.121e-03 0.1931 n n
|
||
|
|
23 8 0 5.018e-04 9.268e-04 0.1931 n n
|
||
|
|
24 10 0 4.751e-04 8.708e-04 0.1931 n n
|
||
|
|
25 4 0 3.728e-04 6.840e-04 0.1931 n n Subspace collapsed.
|
||
|
|
26 6 0 3.680e-04 6.726e-04 0.1931 n n
|
||
|
|
27 8 0 2.963e-04 5.394e-04 0.1931 n n
|
||
|
|
28 10 0 3.827e-04 6.896e-04 0.1931 n n
|
||
|
|
29 4 0 2.143e-04 3.855e-04 0.1931 n n Subspace collapsed.
|
||
|
|
30 6 0 2.302e-04 4.117e-04 0.1931 n n
|
||
|
|
31 8 0 1.862e-04 3.304e-04 0.1931 n n
|
||
|
|
32 10 0 1.849e-04 3.245e-04 0.1931 n n
|
||
|
|
33 4 0 1.400e-04 2.459e-04 0.1931 n n Subspace collapsed.
|
||
|
|
34 6 0 1.414e-04 2.467e-04 0.1931 n n
|
||
|
|
35 8 0 1.094e-04 1.895e-04 0.1931 n n
|
||
|
|
36 10 0 1.429e-04 2.441e-04 0.1931 n n
|
||
|
|
37 4 0 8.005e-05 1.365e-04 0.1931 n n Subspace collapsed.
|
||
|
|
38 6 0 8.827e-05 1.494e-04 0.1931 n n
|
||
|
|
39 8 0 7.236e-05 1.211e-04 0.1931 n n
|
||
|
|
40 10 0 7.527e-05 1.238e-04 0.1931 n n
|
||
|
|
41 4 0 5.472e-05 9.005e-05 0.1931 n n Subspace collapsed.
|
||
|
|
42 6 0 5.244e-05 8.570e-05 0.1931 n n
|
||
|
|
43 8 0 4.183e-05 6.749e-05 0.1931 n n
|
||
|
|
44 10 0 5.159e-05 8.174e-05 0.1931 n n
|
||
|
|
45 4 0 3.056e-05 4.833e-05 0.1931 n n Subspace collapsed.
|
||
|
|
46 6 0 3.262e-05 5.109e-05 0.1931 n n
|
||
|
|
47 8 0 2.777e-05 4.278e-05 0.1931 n n
|
||
|
|
48 10 0 3.291e-05 4.945e-05 0.1931 n n
|
||
|
|
49 4 0 2.110e-05 3.171e-05 0.1931 n n Subspace collapsed.
|
||
|
|
50 6 0 1.829e-05 2.730e-05 0.1931 n n
|
||
|
|
51 8 0 1.702e-05 2.495e-05 0.1931 n n
|
||
|
|
52 10 0 1.929e-05 2.763e-05 0.1931 n n
|
||
|
|
53 4 0 1.172e-05 1.674e-05 0.1931 n n Subspace collapsed.
|
||
|
|
54 6 0 1.195e-05 1.696e-05 0.1931 n n
|
||
|
|
55 8 0 1.060e-05 1.535e-05 0.1931 n n
|
||
|
|
56 10 0 1.476e-05 2.206e-05 0.1931 n n
|
||
|
|
57 4 0 8.719e-06 1.306e-05 0.1931 n n Subspace collapsed.
|
||
|
|
58 6 0 6.209e-06 9.366e-06 0.1931 n n
|
||
|
|
59 8 0 6.445e-06 9.847e-06 0.1931 n n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1931 a.u. (not converged)
|
||
|
|
State 1: excitation energy = 0.1969 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.070e-01 6.204e-01 0.3852 n n Guess.
|
||
|
|
1 4 0 2.455e-01 3.996e-01 0.2837 n n
|
||
|
|
2 6 0 1.486e-01 2.371e-01 0.2071 n n
|
||
|
|
3 8 0 6.646e-02 9.921e-02 0.1706 n n
|
||
|
|
4 10 0 2.700e-02 3.877e-02 0.1633 n n
|
||
|
|
5 4 0 1.315e-02 1.907e-02 0.1624 n n Subspace collapsed.
|
||
|
|
6 6 0 8.199e-03 1.407e-02 0.1621 n n
|
||
|
|
7 8 0 5.388e-03 1.009e-02 0.1620 n n
|
||
|
|
8 10 0 3.910e-03 7.554e-03 0.1620 n n
|
||
|
|
9 4 0 2.797e-03 5.486e-03 0.1620 n n Subspace collapsed.
|
||
|
|
10 6 0 2.831e-03 5.620e-03 0.1620 n n
|
||
|
|
11 8 0 3.075e-03 6.141e-03 0.1620 n n
|
||
|
|
12 10 0 2.428e-03 4.854e-03 0.1620 n n
|
||
|
|
13 4 0 1.065e-03 2.128e-03 0.1620 n n Subspace collapsed.
|
||
|
|
14 6 0 9.246e-04 1.849e-03 0.1620 n n
|
||
|
|
15 8 0 6.152e-04 1.230e-03 0.1620 n n
|
||
|
|
16 10 0 5.334e-04 1.067e-03 0.1620 n n
|
||
|
|
17 4 0 4.031e-04 8.062e-04 0.1620 n n Subspace collapsed.
|
||
|
|
18 6 0 4.115e-04 8.230e-04 0.1620 n n
|
||
|
|
19 8 0 3.572e-04 7.143e-04 0.1620 n n
|
||
|
|
20 10 1 3.734e-04 7.467e-04 0.1620 y n
|
||
|
|
21 4 1 1.575e-04 3.149e-04 0.1620 y n Subspace collapsed.
|
||
|
|
22 6 1 1.341e-04 2.683e-04 0.1620 y n
|
||
|
|
23 8 1 9.059e-05 1.812e-04 0.1620 y n
|
||
|
|
24 10 1 8.212e-05 1.642e-04 0.1620 y n
|
||
|
|
25 4 1 6.263e-05 1.253e-04 0.1620 y n Subspace collapsed.
|
||
|
|
26 6 1 7.008e-05 1.402e-04 0.1620 y n
|
||
|
|
27 8 1 5.816e-05 1.163e-04 0.1620 y n
|
||
|
|
28 10 1 5.689e-05 1.138e-04 0.1620 y n
|
||
|
|
29 4 1 2.670e-05 5.341e-05 0.1620 y n Subspace collapsed.
|
||
|
|
30 6 1 2.141e-05 4.281e-05 0.1620 y n
|
||
|
|
31 8 1 1.432e-05 2.865e-05 0.1620 y n
|
||
|
|
32 10 1 1.209e-05 2.418e-05 0.1620 y n
|
||
|
|
33 4 1 9.226e-06 1.845e-05 0.1620 y n Subspace collapsed.
|
||
|
|
34 6 1 1.056e-05 2.111e-05 0.1620 y n
|
||
|
|
35 8 1 8.481e-06 1.696e-05 0.1620 y n
|
||
|
|
36 10 1 8.728e-06 1.746e-05 0.1620 y n
|
||
|
|
37 4 1 3.874e-06 7.748e-06 0.1620 y n Subspace collapsed.
|
||
|
|
38 6 1 3.235e-06 6.470e-06 0.1620 y n
|
||
|
|
39 8 1 2.242e-06 4.483e-06 0.1620 y n
|
||
|
|
40 10 1 1.776e-06 3.552e-06 0.1620 y n
|
||
|
|
41 4 1 1.513e-06 3.026e-06 0.1620 y n Subspace collapsed.
|
||
|
|
42 6 1 1.550e-06 3.100e-06 0.1620 y n
|
||
|
|
43 7 1 1.260e-06 2.519e-06 0.1620 y n
|
||
|
|
44 8 1 1.388e-06 2.775e-06 0.1620 y n
|
||
|
|
45 9 1 6.705e-07 1.341e-06 0.1620 y n
|
||
|
|
46 10 2 2.817e-07 5.633e-07 0.1620 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1620 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.2504 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 4.052e-01 6.124e-01 0.3074 n n Guess.
|
||
|
|
1 4 0 2.033e-01 3.076e-01 0.2174 n n
|
||
|
|
2 6 0 1.397e-01 2.148e-01 0.1189 n n
|
||
|
|
3 8 0 5.949e-02 9.046e-02 0.0917 n n
|
||
|
|
4 10 0 2.474e-02 3.835e-02 0.0867 n n
|
||
|
|
5 4 0 8.623e-03 1.362e-02 0.0862 n n Subspace collapsed.
|
||
|
|
6 6 0 5.373e-03 9.403e-03 0.0861 n n
|
||
|
|
7 8 0 2.751e-03 5.041e-03 0.0861 n n
|
||
|
|
8 10 0 2.466e-03 4.777e-03 0.0861 n n
|
||
|
|
9 4 0 1.249e-03 2.442e-03 0.0861 n n Subspace collapsed.
|
||
|
|
10 6 0 1.183e-03 2.345e-03 0.0861 n n
|
||
|
|
11 8 0 9.309e-04 1.858e-03 0.0861 n n
|
||
|
|
12 10 0 1.073e-03 2.146e-03 0.0861 n n
|
||
|
|
13 4 0 4.655e-04 9.307e-04 0.0861 n n Subspace collapsed.
|
||
|
|
14 6 0 6.048e-04 1.209e-03 0.0861 n n
|
||
|
|
15 8 0 4.498e-04 8.997e-04 0.0861 n n
|
||
|
|
16 10 0 3.669e-04 7.339e-04 0.0861 n n
|
||
|
|
17 4 0 2.657e-04 5.313e-04 0.0861 n n Subspace collapsed.
|
||
|
|
18 6 0 2.950e-04 5.901e-04 0.0861 n n
|
||
|
|
19 8 1 2.385e-04 4.769e-04 0.0861 y n
|
||
|
|
20 10 1 2.437e-04 4.873e-04 0.0861 y n
|
||
|
|
21 4 1 1.096e-04 2.191e-04 0.0861 y n Subspace collapsed.
|
||
|
|
22 6 1 1.244e-04 2.489e-04 0.0861 y n
|
||
|
|
23 8 1 7.587e-05 1.517e-04 0.0861 y n
|
||
|
|
24 10 1 8.465e-05 1.693e-04 0.0861 y n
|
||
|
|
25 4 1 5.142e-05 1.028e-04 0.0861 y n Subspace collapsed.
|
||
|
|
26 6 1 6.431e-05 1.286e-04 0.0861 y n
|
||
|
|
27 8 1 4.249e-05 8.497e-05 0.0861 y n
|
||
|
|
28 10 1 5.086e-05 1.017e-04 0.0861 y n
|
||
|
|
29 4 1 2.224e-05 4.448e-05 0.0861 y n Subspace collapsed.
|
||
|
|
30 6 1 2.803e-05 5.606e-05 0.0861 y n
|
||
|
|
31 8 1 1.556e-05 3.112e-05 0.0861 y n
|
||
|
|
32 10 1 2.099e-05 4.198e-05 0.0861 y n
|
||
|
|
33 4 1 1.031e-05 2.062e-05 0.0861 y n Subspace collapsed.
|
||
|
|
34 6 1 1.418e-05 2.836e-05 0.0861 y n
|
||
|
|
35 8 1 9.416e-06 1.883e-05 0.0861 y n
|
||
|
|
36 10 1 1.033e-05 2.065e-05 0.0861 y n
|
||
|
|
37 4 1 5.135e-06 1.027e-05 0.0861 y n Subspace collapsed.
|
||
|
|
38 5 1 6.520e-06 1.304e-05 0.0861 y n
|
||
|
|
39 6 1 3.606e-06 7.213e-06 0.0861 y n
|
||
|
|
40 7 1 4.323e-06 8.646e-06 0.0861 y n
|
||
|
|
41 8 1 4.763e-06 9.526e-06 0.0861 y n
|
||
|
|
42 9 1 2.376e-06 4.753e-06 0.0861 y n
|
||
|
|
43 10 1 1.911e-06 3.821e-06 0.0861 y n
|
||
|
|
44 3 1 6.533e-07 1.307e-06 0.0861 y n Subspace collapsed.
|
||
|
|
45 4 1 5.803e-07 1.161e-06 0.0861 y n
|
||
|
|
46 5 2 3.272e-07 6.543e-07 0.0861 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.0861 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1826 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 1.03906e-08
|
||
|
|
|
||
|
|
Total energy: -154.4331276164 a.u.
|
||
|
|
Excitation energy: -2.070543 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 = 0.9064, V2^2 = 0.0936
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.9204
|
||
|
|
1 (B3g) A 2 (B2g) B 0.1641
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 6.27181e-07
|
||
|
|
|
||
|
|
Total energy: -154.3752257266 a.u.
|
||
|
|
Excitation energy: -0.494952 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 = 0.9005, V2^2 = 0.0995
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6642
|
||
|
|
1 (B3g) A 1 (B3g) B 0.6461
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 7.40037e-07
|
||
|
|
|
||
|
|
Total energy: -154.3179447128 a.u.
|
||
|
|
Excitation energy: 1.063743 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 = 0.9011, V2^2 = 0.0989
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B3g) B 0.6676
|
||
|
|
1 (B2g) A 1 (B2g) B -0.6552
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 7.09151e-07
|
||
|
|
|
||
|
|
Total energy: -154.2937686714 a.u.
|
||
|
|
Excitation energy: 1.721607 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 = 0.8255, V2^2 = 0.1745
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B -0.8759
|
||
|
|
1 (B2g) A 2 (B3g) B 0.1977
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 2.29089e-13
|
||
|
|
|
||
|
|
Total energy: -154.2709676533 a.u.
|
||
|
|
Excitation energy: 2.342054 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 = 0.4127, V2^2 = 0.5873
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (Au ) B -0.4342
|
||
|
|
1 (B1u) A 1 (B2g) B -0.4242
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 1.28150e-11
|
||
|
|
|
||
|
|
Total energy: -154.2288353907 a.u.
|
||
|
|
Excitation energy: 3.488531 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 = 0.8530, V2^2 = 0.1470
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B2g) B -0.8916
|
||
|
|
3 (B2u) A 2 (B2g) B -0.1528
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (Au) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 6.08707e-07
|
||
|
|
|
||
|
|
Total energy: -154.1970347315 a.u.
|
||
|
|
Excitation energy: 4.353871 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 = 0.8152, V2^2 = 0.1848
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B3u) B 0.6841
|
||
|
|
1 (B3g) A 5 (B3u) B -0.5223
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 2.80592e-13
|
||
|
|
|
||
|
|
Total energy: -154.1950218948 a.u.
|
||
|
|
Excitation energy: 4.408643 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 = 0.4184, V2^2 = 0.5816
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B1u) A 1 (B3g) B -0.4411
|
||
|
|
1 (B2g) A 1 (Au ) B -0.4211
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 4.35361e-09
|
||
|
|
|
||
|
|
Total energy: -154.1790990440 a.u.
|
||
|
|
Excitation energy: 4.841926 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 = 0.8920, V2^2 = 0.1080
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 5 (Ag ) B 0.9184
|
||
|
|
1 (B3g) A 9 (Ag ) B 0.1366
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 6.54334e-07
|
||
|
|
|
||
|
|
Total energy: -154.1744096245 a.u.
|
||
|
|
Excitation energy: 4.969532 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 = 0.5346, V2^2 = 0.4654
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (Au ) B -0.5017
|
||
|
|
1 (B1u) A 1 (B2g) B 0.4988
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 8.40723e-08
|
||
|
|
|
||
|
|
Total energy: -154.1681164325 a.u.
|
||
|
|
Excitation energy: 5.140778 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 = 0.8186, V2^2 = 0.1814
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
4 (Ag ) A 1 (B2g) B -0.8815
|
||
|
|
4 (Ag ) A 2 (B2g) B -0.1573
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (B1u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 8.31683e-06
|
||
|
|
|
||
|
|
Total energy: -154.1638954846 a.u.
|
||
|
|
Excitation energy: 5.255636 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8630, V2^2 = 0.1370
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
3 (B2u) A 1 (B3g) B 0.8250
|
||
|
|
3 (B3u) A 1 (B2g) B 0.3514
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B1u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 9.84694e-06
|
||
|
|
|
||
|
|
Total energy: -154.1601832541 a.u.
|
||
|
|
Excitation energy: 5.356651 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.8762, V2^2 = 0.1238
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B2u) B -0.8970
|
||
|
|
1 (B3g) A 5 (B2u) B 0.1953
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 6.59724e-07
|
||
|
|
|
||
|
|
Total energy: -154.1572984253 a.u.
|
||
|
|
Excitation energy: 5.435151 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 = 0.0039, V2^2 = 0.9961
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4608
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1043
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 9.38255e-07
|
||
|
|
|
||
|
|
Total energy: -154.1537842601 a.u.
|
||
|
|
Excitation energy: 5.530776 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 = 0.8540, V2^2 = 0.1460
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B1g) B 0.8647
|
||
|
|
1 (B3g) A 5 (B1g) B 0.2427
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 5.63324e-07
|
||
|
|
|
||
|
|
Total energy: -154.1065890986 a.u.
|
||
|
|
Excitation energy: 6.815022 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 = 0.6151, V2^2 = 0.3849
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (Au ) B -0.5787
|
||
|
|
1 (B1u) A 1 (B3g) B 0.4873
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 7724.51 s wall 56331.43 s
|
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================================================================================
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
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-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -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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0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
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5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
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0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
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7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
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0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
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8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
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0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
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8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
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1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
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9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
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1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
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5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
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1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
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4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
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1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
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5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
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2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
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16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
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2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
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18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
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2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
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7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
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3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
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17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
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3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
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7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
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3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
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23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
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3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
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24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
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3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
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23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
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4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
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12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
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4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
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27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
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4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
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14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
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5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
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26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
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5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
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29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
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6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
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30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
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8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
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33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
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30.661
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35 B1g
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Beta MOs, Unrestricted
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-- Occupied --
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-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.691 -0.554 -0.532 -0.449 -0.379
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2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
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-- Virtual --
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0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
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1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
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0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
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6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
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0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
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8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
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0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
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2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
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0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
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3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
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1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
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10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
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1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
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10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
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1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
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5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
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1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
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14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
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2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
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15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
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2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
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9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
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3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
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19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
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3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
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9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
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3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
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10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
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3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
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9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
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3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
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11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
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4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
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14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
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4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
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13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
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4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
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27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
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5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
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28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
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5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
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15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
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6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
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31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
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8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
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31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
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15.262 20.287 30.665
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35 B3u 35 B2u 35 B1g
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--------------------------------------------------------------
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Ground-State Mulliken Net Atomic Charges
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Atom Charge (a.u.) Spin (a.u.)
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--------------------------------------------------------
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1 C -0.211034 0.532364
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2 C -0.211034 0.532364
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3 C -0.211034 0.532364
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4 C -0.211034 0.532364
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5 H 0.211034 -0.032364
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6 H 0.211034 -0.032364
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7 H 0.211034 -0.032364
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8 H 0.211034 -0.032364
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--------------------------------------------------------
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Sum of atomic charges = 0.000000
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Sum of spin charges = 2.000000
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-----------------------------------------------------------------
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Cartesian Multipole Moments
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-----------------------------------------------------------------
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Charge (ESU x 10^10)
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-0.0000
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Dipole Moment (Debye)
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X 0.0000 Y 0.0000 Z 0.0000
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Tot 0.0000
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Quadrupole Moments (Debye-Ang)
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XX -20.5634 XY -0.0000 YY -22.4269
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XZ -0.0000 YZ -0.0000 ZZ -27.5374
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Octopole Moments (Debye-Ang^2)
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XXX 0.0000 XXY 0.0000 XYY -0.0000
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YYY 0.0000 XXZ 0.0000 XYZ 0.0000
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YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
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ZZZ 0.0000
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Hexadecapole Moments (Debye-Ang^3)
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XXXX -132.2124 XXXY -0.0000 XXYY -31.4421
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XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000
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XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
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XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859
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XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788
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-----------------------------------------------------------------
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Archival summary:
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1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedDec2300:15:002020WedDec2300:15:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@
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Total job time: 56354.99s(wall), 7746.03s(cpu)
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Wed Dec 23 00:15:00 2020
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*************************************************************
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* *
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* Thank you very much for using Q-Chem. Have a nice day. *
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* *
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*************************************************************
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