input and output CBD
This commit is contained in:
parent
51c9779fca
commit
82eb0e4b59
26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
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26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
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$comment
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EOM-SF-CC(2,3)
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = eom-cc(2,3)
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,1,1,1,1,1,1]
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PURECART = 1111
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0
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26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0
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$comment
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EOM-SF-CC(2,3)
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = eom-cc(2,3)
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,1,1,1,1,1,1]
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PURECART = 1111
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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798
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
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798
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
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qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/
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||||||
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Welcome to Q-Chem
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||||||
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A Quantum Leap Into The Future Of Chemistry
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||||||
|
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||||||
|
|
||||||
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||||
|
|
||||||
|
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,
|
||||||
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||||
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||||
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||||
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||||
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||||
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||||
|
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,
|
||||||
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||||
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||||
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||||
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||||
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||||
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||||
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||||
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||||
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||||
|
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,
|
||||||
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||||
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||||
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||||
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||||
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||||
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||||
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||||
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||||
|
P. M. W. Gill, M. Head-Gordon
|
||||||
|
|
||||||
|
Contributors to earlier versions of Q-Chem not listed above:
|
||||||
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||||
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||||
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||||
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||||
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||||
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||||
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||||
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||||
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||||
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||||
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||||
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||||
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||||
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||||
|
|
||||||
|
Please cite Q-Chem as follows:
|
||||||
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
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|
DOI: 10.1080/00268976.2014.952696
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||||||
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|
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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|
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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 17:33:39 2021
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Host:
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0
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Scratch files written to /mnt/beegfs/tmpdir/qchem33283//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 30
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NElect 28
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Mult 3
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Core orbitals will be frozen
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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EOM-SF-CC(2,3)
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$end
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$molecule
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0 3
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C -0.78248546 -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 = eom-cc(2,3)
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BASIS = 6-31+G*
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SCF_CONVERGENCE = 9
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SF_STATES = [2,2,1,1,1,1,1,1]
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PURECART = 1111
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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--------------------------------------------------------------
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----------------------------------------------------------------
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Standard Nuclear Orientation (Angstroms)
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I Atom X Y Z
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----------------------------------------------------------------
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1 C 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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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is 6-31+G(d)
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There are 28 shells and 80 basis functions
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Total memory of 5000 MB is distributed as follows:
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MEM_STATIC is set to 192 MB
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QALLOC/CCMAN JOB total memory use is 4808 MB
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Warning: actual memory use might exceed 5000 MB
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Total QAlloc Memory Limit 5000 MB
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Mega-Array Size 188 MB
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MEM_STATIC part 192 MB
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Distance Matrix (Angstroms)
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C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
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C ( 2) 1.564971
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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-14 yielded 406 shell pairs
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There are 3352 function pairs ( 3702 Cartesian)
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Smallest overlap matrix eigenvalue = 2.41E-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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-----------------------------------------------------------------------
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General SCF calculation program by
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Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
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David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
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Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
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Bang C. Huynh
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-----------------------------------------------------------------------
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Hartree-Fock
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A unrestricted SCF calculation will be
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performed using DIIS
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SCF converges when DIIS error is below 1.0e-09
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---------------------------------------
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Cycle Energy DIIS error
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---------------------------------------
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1 -155.0598004125 4.24e-02
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2 -153.5721137862 2.95e-03
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3 -153.6143304815 7.64e-04
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4 -153.6178219350 1.27e-04
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5 -153.6179419896 6.30e-05
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6 -153.6179732664 2.95e-05
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7 -153.6179831395 9.71e-06
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8 -153.6179843428 1.88e-06
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9 -153.6179843880 4.04e-07
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10 -153.6179843899 1.05e-07
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11 -153.6179843901 2.38e-08
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12 -153.6179843901 3.09e-09
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13 -153.6179843902 5.70e-10 Convergence criterion met
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---------------------------------------
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SCF time: CPU 0.92s wall 1.00s
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<S^2> = 2.015991460
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SCF energy in the final basis set = -153.6179843902
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Total energy in the final basis set = -153.6179843902
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******************************************************
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* C C M A N *
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* *
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* Anna I. Krylov *
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* C. David Sherrill *
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* Steven R. Gwaltney *
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* Edward F. C. Byrd *
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* June 2000 *
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* *
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* AND *
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* *
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* Sergey V. Levchenko *
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* Lyudmila V. Slipchenko *
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* Tao Wang *
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* Ana-Maria C. Cristian *
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* *
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* November 2003 *
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* *
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* AND *
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* *
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* Piotr A. Pieniazek *
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* C. Melania Oana *
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* E. Epifanovsky *
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* *
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* October 2007 *
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* *
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* *
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******************************************************
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Testing symmetry... Orbitals in the original order:
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Alpha MOs, Unrestricted
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-- Occupied --
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||||||
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||||
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
||||||
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||||
|
-- Virtual --
|
||||||
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
||||||
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
||||||
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
||||||
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
||||||
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
||||||
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
||||||
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
||||||
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
||||||
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
||||||
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
||||||
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
||||||
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
||||||
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
||||||
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||||||
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
||||||
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||||||
|
3.393
|
||||||
|
15 B1g
|
||||||
|
|
||||||
|
Beta MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||||
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
||||||
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||||
|
-- Virtual --
|
||||||
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
||||||
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
||||||
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
||||||
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
||||||
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
||||||
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
||||||
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
||||||
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
||||||
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
||||||
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
||||||
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
||||||
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||||||
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
||||||
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
||||||
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
||||||
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
||||||
|
3.096 3.308 3.402
|
||||||
|
15 B2u 14 B1g 15 B1g
|
||||||
|
Setting symmetry... Orbitals will be reordered.
|
||||||
|
No MO reordering is requested
|
||||||
|
|
||||||
|
The orbitals are ordered and numbered as follows:
|
||||||
|
Alpha orbitals:
|
||||||
|
Number Energy Type Symmetry ANLMAN number Total number:
|
||||||
|
NA -11.257 FCORE Ag 1Ag 1
|
||||||
|
NA -11.257 FCORE B3u 1B3u 2
|
||||||
|
NA -11.256 FCORE B2u 1B2u 3
|
||||||
|
NA -11.255 FCORE B1g 1B1g 4
|
||||||
|
0 -1.193 AOCC Ag 2Ag 5
|
||||||
|
1 -0.709 AOCC Ag 3Ag 6
|
||||||
|
2 -0.552 AOCC Ag 4Ag 7
|
||||||
|
3 -0.721 AOCC B1g 2B1g 8
|
||||||
|
4 -0.343 AOCC B2g 1B2g 9
|
||||||
|
5 -0.241 AOCC B3g 1B3g 10
|
||||||
|
6 -0.565 AOCC B1u 1B1u 11
|
||||||
|
7 -0.856 AOCC B2u 2B2u 12
|
||||||
|
8 -0.467 AOCC B2u 3B2u 13
|
||||||
|
9 -0.951 AOCC B3u 2B3u 14
|
||||||
|
10 -0.568 AOCC B3u 3B3u 15
|
||||||
|
|
||||||
|
0 0.086 AVIRT Ag 5Ag 16
|
||||||
|
1 0.139 AVIRT Ag 6Ag 17
|
||||||
|
2 0.173 AVIRT Ag 7Ag 18
|
||||||
|
3 0.346 AVIRT Ag 8Ag 19
|
||||||
|
4 0.767 AVIRT Ag 9Ag 20
|
||||||
|
5 0.889 AVIRT Ag 10Ag 21
|
||||||
|
6 1.045 AVIRT Ag 11Ag 22
|
||||||
|
7 1.247 AVIRT Ag 12Ag 23
|
||||||
|
8 1.900 AVIRT Ag 13Ag 24
|
||||||
|
9 2.033 AVIRT Ag 14Ag 25
|
||||||
|
10 2.380 AVIRT Ag 15Ag 26
|
||||||
|
11 0.101 AVIRT B1g 3B1g 27
|
||||||
|
12 0.219 AVIRT B1g 4B1g 28
|
||||||
|
13 0.288 AVIRT B1g 5B1g 29
|
||||||
|
14 0.385 AVIRT B1g 6B1g 30
|
||||||
|
15 0.516 AVIRT B1g 7B1g 31
|
||||||
|
16 0.783 AVIRT B1g 8B1g 32
|
||||||
|
17 1.095 AVIRT B1g 9B1g 33
|
||||||
|
18 1.158 AVIRT B1g 10B1g 34
|
||||||
|
19 1.492 AVIRT B1g 11B1g 35
|
||||||
|
20 1.878 AVIRT B1g 12B1g 36
|
||||||
|
21 2.967 AVIRT B1g 13B1g 37
|
||||||
|
22 3.300 AVIRT B1g 14B1g 38
|
||||||
|
23 3.393 AVIRT B1g 15B1g 39
|
||||||
|
24 0.157 AVIRT B2g 2B2g 40
|
||||||
|
25 0.892 AVIRT B2g 3B2g 41
|
||||||
|
26 1.765 AVIRT B2g 4B2g 42
|
||||||
|
27 2.313 AVIRT B2g 5B2g 43
|
||||||
|
28 0.168 AVIRT B3g 2B3g 44
|
||||||
|
29 0.925 AVIRT B3g 3B3g 45
|
||||||
|
30 1.830 AVIRT B3g 4B3g 46
|
||||||
|
31 2.611 AVIRT B3g 5B3g 47
|
||||||
|
32 0.137 AVIRT Au 1Au 48
|
||||||
|
33 0.243 AVIRT Au 2Au 49
|
||||||
|
34 0.966 AVIRT Au 3Au 50
|
||||||
|
35 2.562 AVIRT Au 4Au 51
|
||||||
|
36 2.753 AVIRT Au 5Au 52
|
||||||
|
37 0.128 AVIRT B1u 2B1u 53
|
||||||
|
38 0.887 AVIRT B1u 3B1u 54
|
||||||
|
39 1.526 AVIRT B1u 4B1u 55
|
||||||
|
40 1.601 AVIRT B1u 5B1u 56
|
||||||
|
41 0.084 AVIRT B2u 4B2u 57
|
||||||
|
42 0.172 AVIRT B2u 5B2u 58
|
||||||
|
43 0.249 AVIRT B2u 6B2u 59
|
||||||
|
44 0.405 AVIRT B2u 7B2u 60
|
||||||
|
45 0.494 AVIRT B2u 8B2u 61
|
||||||
|
46 1.009 AVIRT B2u 9B2u 62
|
||||||
|
47 1.180 AVIRT B2u 10B2u 63
|
||||||
|
48 1.285 AVIRT B2u 11B2u 64
|
||||||
|
49 1.535 AVIRT B2u 12B2u 65
|
||||||
|
50 2.194 AVIRT B2u 13B2u 66
|
||||||
|
51 2.816 AVIRT B2u 14B2u 67
|
||||||
|
52 3.079 AVIRT B2u 15B2u 68
|
||||||
|
53 0.082 AVIRT B3u 4B3u 69
|
||||||
|
54 0.165 AVIRT B3u 5B3u 70
|
||||||
|
55 0.247 AVIRT B3u 6B3u 71
|
||||||
|
56 0.318 AVIRT B3u 7B3u 72
|
||||||
|
57 0.423 AVIRT B3u 8B3u 73
|
||||||
|
58 0.893 AVIRT B3u 9B3u 74
|
||||||
|
59 1.084 AVIRT B3u 10B3u 75
|
||||||
|
60 1.223 AVIRT B3u 11B3u 76
|
||||||
|
61 1.430 AVIRT B3u 12B3u 77
|
||||||
|
62 2.321 AVIRT B3u 13B3u 78
|
||||||
|
63 2.711 AVIRT B3u 14B3u 79
|
||||||
|
64 2.886 AVIRT B3u 15B3u 80
|
||||||
|
|
||||||
|
Beta orbitals:
|
||||||
|
Number Energy Type Symmetry ANLMAN number Total number:
|
||||||
|
NA -11.246 FCORE Ag 1Ag 1
|
||||||
|
NA -11.245 FCORE B3u 1B3u 2
|
||||||
|
NA -11.245 FCORE B2u 1B2u 3
|
||||||
|
NA -11.244 FCORE B1g 1B1g 4
|
||||||
|
0 -1.144 AOCC Ag 2Ag 5
|
||||||
|
1 -0.696 AOCC Ag 3Ag 6
|
||||||
|
2 -0.535 AOCC Ag 4Ag 7
|
||||||
|
3 -0.694 AOCC B1g 2B1g 8
|
||||||
|
4 -0.378 AOCC B1u 1B1u 9
|
||||||
|
5 -0.807 AOCC B2u 2B2u 10
|
||||||
|
6 -0.455 AOCC B2u 3B2u 11
|
||||||
|
7 -0.894 AOCC B3u 2B3u 12
|
||||||
|
8 -0.558 AOCC B3u 3B3u 13
|
||||||
|
|
||||||
|
0 0.088 AVIRT Ag 5Ag 14
|
||||||
|
1 0.141 AVIRT Ag 6Ag 15
|
||||||
|
2 0.181 AVIRT Ag 7Ag 16
|
||||||
|
3 0.351 AVIRT Ag 8Ag 17
|
||||||
|
4 0.774 AVIRT Ag 9Ag 18
|
||||||
|
5 0.895 AVIRT Ag 10Ag 19
|
||||||
|
6 1.063 AVIRT Ag 11Ag 20
|
||||||
|
7 1.255 AVIRT Ag 12Ag 21
|
||||||
|
8 1.913 AVIRT Ag 13Ag 22
|
||||||
|
9 2.050 AVIRT Ag 14Ag 23
|
||||||
|
10 2.416 AVIRT Ag 15Ag 24
|
||||||
|
11 0.103 AVIRT B1g 3B1g 25
|
||||||
|
12 0.219 AVIRT B1g 4B1g 26
|
||||||
|
13 0.293 AVIRT B1g 5B1g 27
|
||||||
|
14 0.403 AVIRT B1g 6B1g 28
|
||||||
|
15 0.527 AVIRT B1g 7B1g 29
|
||||||
|
16 0.819 AVIRT B1g 8B1g 30
|
||||||
|
17 1.103 AVIRT B1g 9B1g 31
|
||||||
|
18 1.172 AVIRT B1g 10B1g 32
|
||||||
|
19 1.500 AVIRT B1g 11B1g 33
|
||||||
|
20 1.894 AVIRT B1g 12B1g 34
|
||||||
|
21 3.000 AVIRT B1g 13B1g 35
|
||||||
|
22 3.308 AVIRT B1g 14B1g 36
|
||||||
|
23 3.402 AVIRT B1g 15B1g 37
|
||||||
|
24 0.047 AVIRT B2g 1B2g 38
|
||||||
|
25 0.187 AVIRT B2g 2B2g 39
|
||||||
|
26 0.955 AVIRT B2g 3B2g 40
|
||||||
|
27 1.825 AVIRT B2g 4B2g 41
|
||||||
|
28 2.360 AVIRT B2g 5B2g 42
|
||||||
|
29 0.095 AVIRT B3g 1B3g 43
|
||||||
|
30 0.225 AVIRT B3g 2B3g 44
|
||||||
|
31 0.995 AVIRT B3g 3B3g 45
|
||||||
|
32 1.884 AVIRT B3g 4B3g 46
|
||||||
|
33 2.655 AVIRT B3g 5B3g 47
|
||||||
|
34 0.173 AVIRT Au 1Au 48
|
||||||
|
35 0.376 AVIRT Au 2Au 49
|
||||||
|
36 1.032 AVIRT Au 3Au 50
|
||||||
|
37 2.605 AVIRT Au 4Au 51
|
||||||
|
38 2.794 AVIRT Au 5Au 52
|
||||||
|
39 0.139 AVIRT B1u 2B1u 53
|
||||||
|
40 0.945 AVIRT B1u 3B1u 54
|
||||||
|
41 1.582 AVIRT B1u 4B1u 55
|
||||||
|
42 1.670 AVIRT B1u 5B1u 56
|
||||||
|
43 0.086 AVIRT B2u 4B2u 57
|
||||||
|
44 0.173 AVIRT B2u 5B2u 58
|
||||||
|
45 0.259 AVIRT B2u 6B2u 59
|
||||||
|
46 0.425 AVIRT B2u 7B2u 60
|
||||||
|
47 0.506 AVIRT B2u 8B2u 61
|
||||||
|
48 1.027 AVIRT B2u 9B2u 62
|
||||||
|
49 1.190 AVIRT B2u 10B2u 63
|
||||||
|
50 1.304 AVIRT B2u 11B2u 64
|
||||||
|
51 1.546 AVIRT B2u 12B2u 65
|
||||||
|
52 2.230 AVIRT B2u 13B2u 66
|
||||||
|
53 2.825 AVIRT B2u 14B2u 67
|
||||||
|
54 3.096 AVIRT B2u 15B2u 68
|
||||||
|
55 0.083 AVIRT B3u 4B3u 69
|
||||||
|
56 0.167 AVIRT B3u 5B3u 70
|
||||||
|
57 0.254 AVIRT B3u 6B3u 71
|
||||||
|
58 0.347 AVIRT B3u 7B3u 72
|
||||||
|
59 0.429 AVIRT B3u 8B3u 73
|
||||||
|
60 0.904 AVIRT B3u 9B3u 74
|
||||||
|
61 1.103 AVIRT B3u 10B3u 75
|
||||||
|
62 1.238 AVIRT B3u 11B3u 76
|
||||||
|
63 1.444 AVIRT B3u 12B3u 77
|
||||||
|
64 2.342 AVIRT B3u 13B3u 78
|
||||||
|
65 2.729 AVIRT B3u 14B3u 79
|
||||||
|
66 2.905 AVIRT B3u 15B3u 80
|
||||||
|
|
||||||
|
EOM_SF_STATES = 2 2 1 1 1 1 1 1
|
||||||
|
blck_tnsr_buffsz = 4608
|
||||||
|
ccjobtype = sp
|
||||||
|
ccman2 = 0
|
||||||
|
ccsd.dOV_threshold = 0
|
||||||
|
ccsd.diis_freq = 1
|
||||||
|
ccsd.diis_max_overlap = 1
|
||||||
|
ccsd.diis_min_overlap = 1e-11
|
||||||
|
ccsd.diis_size = 7
|
||||||
|
ccsd.diis_start = 3
|
||||||
|
ccsd.energy_convergence = 1e-08
|
||||||
|
ccsd.maxiter = 100
|
||||||
|
ccsd.restart = 0
|
||||||
|
ccsd.saveampl = 0
|
||||||
|
ccsd.scale_amp = 1
|
||||||
|
ccsd.solver = diis
|
||||||
|
ccsd.t_convergence = 1e-08
|
||||||
|
ccsd.z_convergence = 1e-08
|
||||||
|
do_efp = 0
|
||||||
|
do_ri = 0
|
||||||
|
eom.convergence = 1e-06
|
||||||
|
eom.do_fake_ipea = 0
|
||||||
|
eom.dthreshold = 1e-06
|
||||||
|
eom.filter_ipea = 0
|
||||||
|
eom.maxiter = 30
|
||||||
|
eom.maxvectors = 60
|
||||||
|
eom.nguess_doubles = 0
|
||||||
|
eom.nguess_singles = 0
|
||||||
|
eom.preconv_doubles = 0
|
||||||
|
eom.preconv_sd = 0
|
||||||
|
eom.preconv_singles = 0
|
||||||
|
eom.use_exdiag = 0
|
||||||
|
eomcorr = sdt
|
||||||
|
mgc.amodel = 0
|
||||||
|
mgc.canonize = 0
|
||||||
|
mgc.canonize_final = 0
|
||||||
|
mgc.canonize_freq = 50
|
||||||
|
mgc.dOV_threshold = 0
|
||||||
|
mgc.diis = 0
|
||||||
|
mgc.diis12_switch = 1e-05
|
||||||
|
mgc.diis_freq = 2
|
||||||
|
mgc.diis_max_overlap = 1
|
||||||
|
mgc.diis_min_overlap = 1e-11
|
||||||
|
mgc.diis_size = 7
|
||||||
|
mgc.diis_start = 2
|
||||||
|
mgc.do_ed_ccd = 0
|
||||||
|
mgc.do_qccd = 0
|
||||||
|
mgc.energy_convergence = 1e-08
|
||||||
|
mgc.hess_threshold = 0.01
|
||||||
|
mgc.iterate_ov = 0
|
||||||
|
mgc.maxiter = 100
|
||||||
|
mgc.maxtrank = 0
|
||||||
|
mgc.mgc_ampread = 0
|
||||||
|
mgc.mgc_amps = 2
|
||||||
|
mgc.mgc_ampscale = 0
|
||||||
|
mgc.mgc_cc_gvb_guess = 0
|
||||||
|
mgc.mgc_create_dm = 0
|
||||||
|
mgc.mgc_eom = 0
|
||||||
|
mgc.mgc_frzn_core = 0
|
||||||
|
mgc.mgc_gvb_n_pairs = 0
|
||||||
|
mgc.mgc_ip = 0
|
||||||
|
mgc.mgc_localinter = 0
|
||||||
|
mgc.mgc_localints = 1
|
||||||
|
mgc.mgc_oo_type = 0
|
||||||
|
mgc.mgc_ph = 0
|
||||||
|
mgc.mgc_renorm = 0
|
||||||
|
mgc.mgc_skip_ae = 0
|
||||||
|
mgc.mgc_write_ints = 0
|
||||||
|
mgc.nlpairs = 2
|
||||||
|
mgc.preconv_frozen = 0
|
||||||
|
mgc.preconv_t2z = 0
|
||||||
|
mgc.preconv_t2z_each = 0
|
||||||
|
mgc.reset_theta = 15
|
||||||
|
mgc.restart = 0
|
||||||
|
mgc.saveampl = 0
|
||||||
|
mgc.scale_amp = 1
|
||||||
|
mgc.solver = diis
|
||||||
|
mgc.t_convergence = 1e-08
|
||||||
|
mgc.theta_convergence = 0.0001
|
||||||
|
mgc.theta_grad_convergence = 0.0001
|
||||||
|
mgc.theta_grad_threshold = 0.01
|
||||||
|
mgc.theta_stepsize = 1
|
||||||
|
mgc.turn_on_qccd = 0.01
|
||||||
|
mgc.z_convergence = 1e-08
|
||||||
|
ooccd.canonize_final = 0
|
||||||
|
ooccd.canonize_freq = 50
|
||||||
|
ooccd.dOV_threshold = 0
|
||||||
|
ooccd.diis = 0
|
||||||
|
ooccd.diis12_switch = 1e-05
|
||||||
|
ooccd.diis_freq = 2
|
||||||
|
ooccd.diis_max_overlap = 1
|
||||||
|
ooccd.diis_min_overlap = 1e-11
|
||||||
|
ooccd.diis_size = 7
|
||||||
|
ooccd.diis_start = 2
|
||||||
|
ooccd.do_ed_ccd = 0
|
||||||
|
ooccd.do_qccd = 0
|
||||||
|
ooccd.energy_convergence = 1e-08
|
||||||
|
ooccd.hess_threshold = 0.01
|
||||||
|
ooccd.iterate_ov = 0
|
||||||
|
ooccd.maxiter = 100
|
||||||
|
ooccd.preconv_frozen = 0
|
||||||
|
ooccd.preconv_t2z = 0
|
||||||
|
ooccd.preconv_t2z_each = 0
|
||||||
|
ooccd.reset_theta = 15
|
||||||
|
ooccd.restart = 0
|
||||||
|
ooccd.saveampl = 0
|
||||||
|
ooccd.scale_amp = 1
|
||||||
|
ooccd.solver = diis
|
||||||
|
ooccd.t_convergence = 1e-08
|
||||||
|
ooccd.theta_convergence = 0.0001
|
||||||
|
ooccd.theta_grad_convergence = 0.0001
|
||||||
|
ooccd.theta_grad_threshold = 0.01
|
||||||
|
ooccd.theta_stepsize = 1
|
||||||
|
ooccd.turn_on_qccd = 0.01
|
||||||
|
ooccd.z_convergence = 1e-08
|
||||||
|
orbitals.canonize = 1
|
||||||
|
orbitals.do_fno = 0
|
||||||
|
orbitals.mp2_grad = 0
|
||||||
|
orbitals.mp2no_guess = 0
|
||||||
|
orbitals.reorthogonalize_mo = 0
|
||||||
|
orbitals.restart_no_scf = 0
|
||||||
|
orbitals.restricted_amplitudes = 1
|
||||||
|
orbitals.restricted_triples = 0
|
||||||
|
print_lvl = 1
|
||||||
|
pt_corr.incl_core_corr = 1
|
||||||
|
pt_corr.incl_virt_corr = 1
|
||||||
|
pt_corr.sd_corr_only = 0
|
||||||
|
refcorr = ccsd
|
||||||
|
solvent_model.cc_solvent = 0
|
||||||
|
svd.analyze_t2 = 0
|
||||||
|
svd.d1_d2_diag = 0
|
||||||
|
svd.energy_decomp = 0
|
||||||
|
svd.svd_algorithm = 1
|
||||||
|
svd.svd_decompose_geminals = 0
|
||||||
|
svd.svd_first_geminal = 0
|
||||||
|
svd.svd_incl_singles = 1
|
||||||
|
svd.svd_n_values = 1
|
||||||
|
svd.svd_plot_geminals = 0
|
||||||
|
svd.t2_lowrank = 0
|
||||||
|
test_mode = 0
|
||||||
|
threads = 1
|
||||||
|
tmp_maxbuffsz = 200
|
||||||
|
unrestricted = 1
|
||||||
|
|
||||||
|
MOLECULAR PARAMETERS:
|
||||||
|
ORB SYMM INFO:
|
||||||
|
POINT GROUP=D2h NIRREPS = 8
|
||||||
|
MOL ORB= 80
|
||||||
|
|
||||||
|
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
|
||||||
|
ORBSPI = 15 15 5 5 5 5 15 15
|
||||||
|
DOCC = 3 1 0 0 0 1 2 2
|
||||||
|
SOCC = 0 0 1 1 0 0 0 0
|
||||||
|
|
||||||
|
FDOCC = 1 1 0 0 0 0 1 1
|
||||||
|
RDOCC = 0 0 0 0 0 0 0 0
|
||||||
|
AAOCC = 3 1 1 1 0 1 2 2
|
||||||
|
BAOCC = 3 1 0 0 0 1 2 2
|
||||||
|
AAVIRT = 11 13 4 4 5 4 12 12
|
||||||
|
BAVIRT = 11 13 5 5 5 4 12 12
|
||||||
|
RUOCC = 0 0 0 0 0 0 0 0
|
||||||
|
FUOCC = 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
IRREP MULT TABLE:
|
||||||
|
0 1 2 3 4 5 6 7
|
||||||
|
1 0 3 2 5 4 7 6
|
||||||
|
2 3 0 1 6 7 4 5
|
||||||
|
3 2 1 0 7 6 5 4
|
||||||
|
4 5 6 7 0 1 2 3
|
||||||
|
5 4 7 6 1 0 3 2
|
||||||
|
6 7 4 5 2 3 0 1
|
||||||
|
7 6 5 4 3 2 1 0
|
||||||
|
|
||||||
|
ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g
|
||||||
|
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
|
||||||
|
Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g
|
||||||
|
B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g
|
||||||
|
B2g B2g B2g B3g B3g B3g B3g Au Au Au
|
||||||
|
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
|
||||||
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
||||||
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
||||||
|
ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u
|
||||||
|
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
|
||||||
|
Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g
|
||||||
|
B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g
|
||||||
|
B2g B2g B3g B3g B3g B3g B3g Au Au Au
|
||||||
|
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
|
||||||
|
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
|
||||||
|
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
|
||||||
|
|
||||||
|
|
||||||
|
BASIS ORBS = 80 MOL ORBS = 80
|
||||||
|
NAUXBASIS = 0
|
||||||
|
FROZEN OCC = 4 FROZEN VIR = 0
|
||||||
|
CORR ORBS = 76 CORR SP ORBS = 152
|
||||||
|
NUM ALP ELEC = 15 NUM BET ELEC = 13
|
||||||
|
NUM ALP EXPL = 11 NUM BET EXPL = 9
|
||||||
|
NUM SO OCC = 20 NUM SO VIR = 132
|
||||||
|
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
|
||||||
|
ORBS PER BLCK = 16 RESTRICTED_REF = 0
|
||||||
|
|
||||||
|
BLOCKING PARAMETERS:
|
||||||
|
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
|
||||||
|
NUM AVIRT BLOCKS= 8 NUM RVIRT BLOCKS= 0
|
||||||
|
|
||||||
|
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 11 13 4 4 5 4 12 12 11 13 5 5 5 4 12 12
|
||||||
|
|
||||||
|
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag B1g B2g B3g Au B1u B2u B3u
|
||||||
|
|
||||||
|
EHF = -153.617984388 EMP2 = -154.101641633
|
||||||
|
|
||||||
|
Beginning CC iterations
|
||||||
|
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
|
||||||
|
1| CC|-| -154.114188953|1.3E-02|1.5E-01|
|
||||||
|
2| CC|-| -154.128998340|1.5E-02|5.9E-02|
|
||||||
|
3| CC|-| -154.131052447|2.1E-03|2.7E-02|
|
||||||
|
4| CC|+| -154.133187211|2.1E-03|1.2E-02|
|
||||||
|
5| CC|+| -154.133717173|5.3E-04|3.4E-03|
|
||||||
|
6| CC|+| -154.133726412|9.2E-06|8.8E-04|
|
||||||
|
7| CC|+| -154.133725724|6.9E-07|3.5E-04|
|
||||||
|
8| CC|+| -154.133727897|2.2E-06|1.0E-04|
|
||||||
|
9| CC|+| -154.133728253|3.6E-07|3.5E-05|
|
||||||
|
10| CC|+| -154.133728563|3.1E-07|1.3E-05|
|
||||||
|
11| CC|+| -154.133728618|5.6E-08|3.6E-06|
|
||||||
|
12| CC|+| -154.133728649|3.1E-08|1.1E-06|
|
||||||
|
13| CC|+| -154.133728634|1.5E-08|4.7E-07|
|
||||||
|
14| CC|+| -154.133728628|5.4E-09|1.8E-07|
|
||||||
|
15| CC|+| -154.133728624|4.1E-09|6.6E-08|
|
||||||
|
16| CC|+| -154.133728623|1.0E-09|2.8E-08|
|
||||||
|
17| CC|+| -154.133728623|2.2E-10|9.5E-09|
|
||||||
|
CC calculation converged, 17 iterations
|
||||||
|
|
||||||
|
|
||||||
|
Largest T amplitudes
|
||||||
|
Largest singles amplitudes:
|
||||||
|
Value i -> a
|
||||||
|
0.0375 4( B1u ) B -> 40( B1u ) B
|
||||||
|
-0.0300 4( B1u ) B -> 39( B1u ) B
|
||||||
|
-0.0239 5( B3g ) A -> 29( B3g ) A
|
||||||
|
-0.0141 4( B2g ) A -> 25( B2g ) A
|
||||||
|
-0.0107 1( Ag ) B -> 3( Ag ) B
|
||||||
|
|
||||||
|
Largest doubles amplitudes:
|
||||||
|
Value i j -> a b
|
||||||
|
-0.0868 5( B3g ) A, 4( B1u ) B -> 32( Au ) A, 24( B2g ) B
|
||||||
|
0.0789 5( B3g ) A, 4( B1u ) B -> 33( Au ) A, 24( B2g ) B
|
||||||
|
-0.0507 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 29( B3g ) B
|
||||||
|
-0.0482 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 30( B3g ) B
|
||||||
|
0.0480 4( B2g ) A, 4( B1u ) B -> 33( Au ) A, 29( B3g ) B
|
||||||
|
|
||||||
|
EHF = -153.617984388
|
||||||
|
EMP2 = -154.101641633
|
||||||
|
Correlation Energy = -0.515744235
|
||||||
|
CCSD Total Energy = -154.133728623
|
||||||
|
|
||||||
|
|
||||||
|
CCSD or (V)OO-CCD job: CPU 25.99 s wall 152.51 s
|
||||||
|
DOING EOM-SF-CC(2,3) CALCULATIONS
|
||||||
|
Doubles diagonal is not filtered.
|
||||||
|
Singles guess formation using Slater determinants:
|
||||||
|
State 1: 5 -> 94 ( 0.4088)
|
||||||
|
State 2: 4 -> 89 ( 0.4746)
|
||||||
|
|
||||||
|
2 singly-excited guess vectors generated
|
||||||
|
|
||||||
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
|
||||||
|
|
||||||
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
||||||
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
||||||
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
||||||
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
||||||
|
|
||||||
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
||||||
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
||||||
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
||||||
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
||||||
|
|
||||||
|
Itr|ConvR|ResNormR|NVecs|Comments
|
||||||
|
0| 0 |1.7E-01 | 2 |
|
||||||
|
1| 0 |3.6E-02 | 4 |
|
||||||
|
2| 0 |9.2E-03 | 6 |
|
||||||
|
3| 0 |1.9E-03 | 8 |
|
||||||
|
4| 0 |3.9E-04 | 10 |
|
||||||
|
5| 0 |1.0E-04 | 12 |
|
||||||
|
6| 0 |2.8E-05 | 14 |
|
||||||
|
7| 0 |8.0E-06 | 16 |
|
||||||
|
8| 1 |2.1E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.64E-07; ||Res||=3.21E-06
|
||||||
|
|
||||||
|
9| 2 |9.0E-07 | 19 |Collapse current subspace
|
||||||
|
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
|
||||||
|
Excitation energies, hartree
|
||||||
|
0
|
||||||
|
0 -0.009858
|
||||||
|
1 0.057843
|
||||||
|
|
||||||
|
2 lowest LOWSPIN roots of symmetry Ag :
|
||||||
|
Root 1 Conv-d yes Tot Ene= -154.143586418 hartree (Ex Ene -0.2682 eV), U0^2=0.000000, U1^2=0.918934, U2^2=0.077316 ||Res||=9.2E-07
|
||||||
|
Right U1:
|
||||||
|
Value i -> a
|
||||||
|
0.6287 4( B2g ) A -> 24( B2g ) B
|
||||||
|
0.5570 5( B3g ) A -> 29( B3g ) B
|
||||||
|
0.3747 5( B3g ) A -> 30( B3g ) B
|
||||||
|
0.2475 4( B2g ) A -> 25( B2g ) B
|
||||||
|
|
||||||
|
Root 2 Conv-d yes Tot Ene= -154.075885518 hartree (Ex Ene 1.5740 eV), U0^2=0.000000, U1^2=0.913071, U2^2=0.081313 ||Res||=8.9E-07
|
||||||
|
Right U1:
|
||||||
|
Value i -> a
|
||||||
|
-0.6339 4( B2g ) A -> 24( B2g ) B
|
||||||
|
0.5997 5( B3g ) A -> 29( B3g ) B
|
||||||
|
0.3157 5( B3g ) A -> 30( B3g ) B
|
||||||
|
-0.2165 4( B2g ) A -> 25( B2g ) B
|
||||||
|
|
||||||
|
Singles guess formation using Slater determinants:
|
||||||
|
State 1: 5 -> 89 ( 0.3775)
|
||||||
|
State 2: 5 -> 90 ( 0.4985)
|
||||||
|
|
||||||
|
2 singly-excited guess vectors generated
|
||||||
|
|
||||||
|
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
|
||||||
|
|
||||||
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
||||||
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
||||||
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
||||||
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
||||||
|
|
||||||
|
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
|
||||||
|
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
|
||||||
|
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
|
||||||
|
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
|
||||||
|
|
||||||
|
Itr|ConvR|ResNormR|NVecs|Comments
|
||||||
11
EOM-SF-CC_2_3/q_chem
Executable file
11
EOM-SF-CC_2_3/q_chem
Executable file
@ -0,0 +1,11 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
#SBATCH --job-name=cbutadiene
|
||||||
|
#SBATCH --nodes=1
|
||||||
|
#SBATCH -n 8
|
||||||
|
#SBATCH -p q-chem
|
||||||
|
|
||||||
|
#g09 cbutadiene_opt.com
|
||||||
|
|
||||||
|
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
|
||||||
|
|
||||||
|
|
||||||
47
EOM-SF-CC_2_3/slurm-1152032.out
Normal file
47
EOM-SF-CC_2_3/slurm-1152032.out
Normal file
@ -0,0 +1,47 @@
|
|||||||
|
You are running Q-Chem version: 5.2.1
|
||||||
|
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||||
|
unset QCLOCALSCR ...
|
||||||
|
|
||||||
|
#
|
||||||
|
# job setting
|
||||||
|
#
|
||||||
|
local host: compute-3-0.local
|
||||||
|
current dir: /mnt/beegfs/emonino/CBD/EOM-SF-CC_2_3
|
||||||
|
input file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
|
||||||
|
output file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
|
||||||
|
nprocs : 0
|
||||||
|
nthreads : 1
|
||||||
|
#
|
||||||
|
# qchem installation setting
|
||||||
|
#
|
||||||
|
QC: /share/apps/common/q-chem/5.2.1
|
||||||
|
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||||
|
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||||
|
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||||
|
PARALLEL: -DSERIAL
|
||||||
|
QCMPI: seq
|
||||||
|
#
|
||||||
|
# qchem directory setting
|
||||||
|
#
|
||||||
|
qcrun: qchem33283
|
||||||
|
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||||
|
QCLOCALSCR:
|
||||||
|
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||||
|
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33283
|
||||||
|
QCSAVEDIR:
|
||||||
|
workdirs: /mnt/beegfs/tmpdir/qchem33283
|
||||||
|
workdir0: /mnt/beegfs/tmpdir/qchem33283
|
||||||
|
partmpdirs =
|
||||||
|
#
|
||||||
|
# parallel setting
|
||||||
|
#
|
||||||
|
invalid QCMPI (seq) option
|
||||||
|
QCRSH: ssh
|
||||||
|
QCMPI: seq
|
||||||
|
QCMPIRUN:
|
||||||
|
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile
|
||||||
|
|
||||||
|
#
|
||||||
|
# env setting
|
||||||
|
#
|
||||||
|
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||||
@ -21,9 +21,7 @@ METHOD = ADC(2)
|
|||||||
BASIS = 6-31+G*
|
BASIS = 6-31+G*
|
||||||
MEM_TOTAL = 4000
|
MEM_TOTAL = 4000
|
||||||
MEM_STATIC = 100
|
MEM_STATIC = 100
|
||||||
EE_TRIPLETS = 2
|
SF_STATES = [2,2,1,1,1,1,1,1]
|
||||||
EE_SINGLETS = 2
|
|
||||||
SF_STATES = 2
|
|
||||||
PURECART = 1111
|
PURECART = 1111
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
|
|
||||||
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
|
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
|
||||||
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ 0
|
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_4609.0 /mnt/beegfs/tmpdir/qchem4609/ 0
|
||||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_4609.0 /mnt/beegfs/tmpdir/qchem4609/
|
||||||
Welcome to Q-Chem
|
Welcome to Q-Chem
|
||||||
A Quantum Leap Into The Future Of Chemistry
|
A Quantum Leap Into The Future Of Chemistry
|
||||||
|
|
||||||
@ -73,12 +73,12 @@ qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ 0
|
|||||||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||||
http://arma.sourceforge.net/
|
http://arma.sourceforge.net/
|
||||||
|
|
||||||
Q-Chem begins on Mon Jan 25 15:55:53 2021
|
Q-Chem begins on Tue Jan 26 08:40:48 2021
|
||||||
|
|
||||||
Host:
|
Host:
|
||||||
0
|
0
|
||||||
|
|
||||||
Scratch files written to /mnt/beegfs/tmpdir/qchem46558//
|
Scratch files written to /mnt/beegfs/tmpdir/qchem4609//
|
||||||
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||||
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||||
MEM_TOTAL 5000
|
MEM_TOTAL 5000
|
||||||
@ -114,8 +114,6 @@ METHOD = ADC(2)
|
|||||||
BASIS = 6-31+G*
|
BASIS = 6-31+G*
|
||||||
MEM_TOTAL = 4000
|
MEM_TOTAL = 4000
|
||||||
MEM_STATIC = 100
|
MEM_STATIC = 100
|
||||||
EE_TRIPLETS = 2
|
|
||||||
EE_SINGLETS = 2
|
|
||||||
SF_STATES = 2
|
SF_STATES = 2
|
||||||
PURECART = 1111
|
PURECART = 1111
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
@ -199,7 +197,7 @@ $end
|
|||||||
12 -153.6179843900 4.43E-09 Convergence criterion met
|
12 -153.6179843900 4.43E-09 Convergence criterion met
|
||||||
---------------------------------------
|
---------------------------------------
|
||||||
<S^2> = 2.0160
|
<S^2> = 2.0160
|
||||||
SCF time: CPU 0.58 s wall 1.34 s
|
SCF time: CPU 0.58 s wall 0.80 s
|
||||||
SCF energy in the final basis set = -153.61798439
|
SCF energy in the final basis set = -153.61798439
|
||||||
Total energy in the final basis set = -153.61798439
|
Total energy in the final basis set = -153.61798439
|
||||||
================================================================================
|
================================================================================
|
||||||
@ -1055,7 +1053,7 @@ $end
|
|||||||
|
|
||||||
|
|
||||||
--------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------
|
||||||
Time of ADC calculation: CPU 257.02 s wall 260.73 s
|
Time of ADC calculation: CPU 257.97 s wall 262.01 s
|
||||||
================================================================================
|
================================================================================
|
||||||
|
|
||||||
--------------------------------------------------------------
|
--------------------------------------------------------------
|
||||||
@ -1155,10 +1153,10 @@ $end
|
|||||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
||||||
-----------------------------------------------------------------
|
-----------------------------------------------------------------
|
||||||
Archival summary:
|
Archival summary:
|
||||||
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:00:162021MonJan2516:00:162021\0\\#,HF,6-31+G*,\\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=-153.617984\\@
|
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueJan2608:45:122021TueJan2608:45:122021\0\\#,HF,6-31+G*,\\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=-153.617984\\@
|
||||||
|
|
||||||
Total job time: 263.52s(wall), 258.62s(cpu)
|
Total job time: 264.03s(wall), 259.57s(cpu)
|
||||||
Mon Jan 25 16:00:16 2021
|
Tue Jan 26 08:45:12 2021
|
||||||
|
|
||||||
*************************************************************
|
*************************************************************
|
||||||
* *
|
* *
|
||||||
|
|||||||
@ -21,8 +21,7 @@ METHOD = ADC(2)
|
|||||||
BASIS = aug-cc-pVDZ
|
BASIS = aug-cc-pVDZ
|
||||||
MEM_TOTAL = 4000
|
MEM_TOTAL = 4000
|
||||||
MEM_STATIC = 100
|
MEM_STATIC = 100
|
||||||
SF_STATES = 2
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
PURECART = 1111
|
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
|
|
||||||
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz_d.inp
|
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
|
||||||
qchem AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/ 0
|
qchem AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/ 0
|
||||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/
|
||||||
Welcome to Q-Chem
|
Welcome to Q-Chem
|
||||||
A Quantum Leap Into The Future Of Chemistry
|
A Quantum Leap Into The Future Of Chemistry
|
||||||
|
|
||||||
@ -73,12 +73,12 @@ qchem AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/ 0
|
|||||||
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||||
http://arma.sourceforge.net/
|
http://arma.sourceforge.net/
|
||||||
|
|
||||||
Q-Chem begins on Tue Jan 26 08:48:28 2021
|
Q-Chem begins on Thu Jan 28 10:24:21 2021
|
||||||
|
|
||||||
Host:
|
Host:
|
||||||
0
|
0
|
||||||
|
|
||||||
Scratch files written to /mnt/beegfs/tmpdir/qchem5090//
|
Scratch files written to /mnt/beegfs/tmpdir/qchem30225//
|
||||||
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||||
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||||
MEM_TOTAL 5000
|
MEM_TOTAL 5000
|
||||||
@ -114,8 +114,7 @@ METHOD = ADC(2)
|
|||||||
BASIS = aug-cc-pVDZ
|
BASIS = aug-cc-pVDZ
|
||||||
MEM_TOTAL = 4000
|
MEM_TOTAL = 4000
|
||||||
MEM_STATIC = 100
|
MEM_STATIC = 100
|
||||||
SF_STATES = 2
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
PURECART = 1111
|
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
@ -192,7 +191,7 @@ $end
|
|||||||
12 -153.6325392165 3.17E-09 Convergence criterion met
|
12 -153.6325392165 3.17E-09 Convergence criterion met
|
||||||
---------------------------------------
|
---------------------------------------
|
||||||
<S^2> = 2.0178
|
<S^2> = 2.0178
|
||||||
SCF time: CPU 4.97 s wall 5.51 s
|
SCF time: CPU 4.92 s wall 5.20 s
|
||||||
SCF energy in the final basis set = -153.63253922
|
SCF energy in the final basis set = -153.63253922
|
||||||
Total energy in the final basis set = -153.63253922
|
Total energy in the final basis set = -153.63253922
|
||||||
================================================================================
|
================================================================================
|
||||||
@ -382,310 +381,6 @@ $end
|
|||||||
State 1: excitation energy = 0.1037 a.u. (converged)
|
State 1: excitation energy = 0.1037 a.u. (converged)
|
||||||
------------------------------------------------------------
|
------------------------------------------------------------
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep B2g ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.585e-01 3.877e-01 0.2677 n n Guess.
|
|
||||||
1 4 0 7.758e-02 1.168e-01 0.1870 n n
|
|
||||||
2 6 0 1.867e-02 2.877e-02 0.1812 n n
|
|
||||||
3 8 0 1.504e-02 2.153e-02 0.1778 n n
|
|
||||||
4 10 0 3.766e-03 5.337e-03 0.1775 n n
|
|
||||||
5 4 0 1.968e-03 3.357e-03 0.1775 n n Subspace collapsed.
|
|
||||||
6 6 0 1.106e-03 1.868e-03 0.1775 n n
|
|
||||||
7 8 0 7.081e-04 1.066e-03 0.1775 n n
|
|
||||||
8 10 0 5.697e-04 9.387e-04 0.1775 n n
|
|
||||||
9 4 0 3.129e-04 4.666e-04 0.1775 n n Subspace collapsed.
|
|
||||||
10 6 0 2.691e-04 4.015e-04 0.1775 n n
|
|
||||||
11 8 0 2.015e-04 3.182e-04 0.1775 n n
|
|
||||||
12 10 0 1.509e-04 2.604e-04 0.1775 n n
|
|
||||||
13 4 0 1.041e-04 1.831e-04 0.1775 n n Subspace collapsed.
|
|
||||||
14 6 0 7.510e-05 1.361e-04 0.1775 n n
|
|
||||||
15 8 0 6.122e-05 1.150e-04 0.1775 n n
|
|
||||||
16 10 0 4.542e-05 8.706e-05 0.1775 n n
|
|
||||||
17 4 0 3.901e-05 7.503e-05 0.1775 n n Subspace collapsed.
|
|
||||||
18 6 0 3.432e-05 6.690e-05 0.1775 n n
|
|
||||||
19 8 0 2.870e-05 5.663e-05 0.1775 n n
|
|
||||||
20 10 0 2.398e-05 4.759e-05 0.1775 n n
|
|
||||||
21 4 0 1.435e-05 2.850e-05 0.1775 n n Subspace collapsed.
|
|
||||||
22 6 0 1.183e-05 2.356e-05 0.1775 n n
|
|
||||||
23 8 0 8.057e-06 1.606e-05 0.1775 n n
|
|
||||||
24 10 1 8.153e-06 1.628e-05 0.1775 y n
|
|
||||||
25 4 1 4.679e-06 9.343e-06 0.1775 y n Subspace collapsed.
|
|
||||||
26 6 1 5.880e-06 1.175e-05 0.1775 y n
|
|
||||||
27 8 1 3.795e-06 7.586e-06 0.1775 y n
|
|
||||||
28 10 1 3.478e-06 6.953e-06 0.1775 y n
|
|
||||||
29 4 1 2.417e-06 4.833e-06 0.1775 y n Subspace collapsed.
|
|
||||||
30 6 1 1.847e-06 3.693e-06 0.1775 y n
|
|
||||||
31 8 1 1.434e-06 2.868e-06 0.1775 y n
|
|
||||||
32 10 1 1.331e-06 2.662e-06 0.1775 y n
|
|
||||||
33 4 1 9.329e-07 1.866e-06 0.1775 y n Subspace collapsed.
|
|
||||||
34 6 1 1.020e-06 2.039e-06 0.1775 y n
|
|
||||||
35 8 1 6.727e-07 1.345e-06 0.1775 y n
|
|
||||||
36 10 1 7.663e-07 1.533e-06 0.1775 y n
|
|
||||||
37 4 2 3.427e-07 6.854e-07 0.1775 y y Converged.
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1775 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.2065 a.u. (converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep B3g ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.491e-01 3.566e-01 0.2245 n n Guess.
|
|
||||||
1 4 0 7.098e-02 1.027e-01 0.1413 n n
|
|
||||||
2 6 0 1.809e-02 2.722e-02 0.1361 n n
|
|
||||||
3 8 0 8.329e-03 1.284e-02 0.1346 n n
|
|
||||||
4 10 0 2.074e-03 3.462e-03 0.1345 n n
|
|
||||||
5 4 0 2.466e-03 4.869e-03 0.1345 n n Subspace collapsed.
|
|
||||||
6 6 0 4.599e-02 9.198e-02 0.1345 n n
|
|
||||||
7 8 0 3.265e-02 6.531e-02 0.1345 n n
|
|
||||||
8 10 0 1.170e-02 2.339e-02 0.1345 n n
|
|
||||||
9 4 0 5.107e-03 1.021e-02 0.1345 n n Subspace collapsed.
|
|
||||||
10 6 0 3.539e-03 7.078e-03 0.1345 n n
|
|
||||||
11 8 0 1.812e-03 3.624e-03 0.1345 n n
|
|
||||||
12 10 0 9.066e-04 1.813e-03 0.1345 n n
|
|
||||||
13 4 0 5.937e-04 1.187e-03 0.1345 n n Subspace collapsed.
|
|
||||||
14 6 1 4.737e-04 9.474e-04 0.1345 y n
|
|
||||||
15 8 1 2.662e-04 5.324e-04 0.1345 y n
|
|
||||||
16 10 1 2.020e-04 4.041e-04 0.1345 y n
|
|
||||||
17 4 1 9.501e-05 1.900e-04 0.1345 y n Subspace collapsed.
|
|
||||||
18 6 1 1.096e-04 2.191e-04 0.1345 y n
|
|
||||||
19 8 1 8.996e-05 1.799e-04 0.1345 y n
|
|
||||||
20 10 1 1.195e-04 2.390e-04 0.1345 y n
|
|
||||||
21 4 1 5.395e-05 1.079e-04 0.1345 y n Subspace collapsed.
|
|
||||||
22 6 1 5.636e-05 1.127e-04 0.1345 y n
|
|
||||||
23 8 1 3.434e-05 6.867e-05 0.1345 y n
|
|
||||||
24 10 1 6.658e-05 1.332e-04 0.1345 y n
|
|
||||||
25 4 1 2.246e-05 4.492e-05 0.1345 y n Subspace collapsed.
|
|
||||||
26 6 1 3.092e-05 6.185e-05 0.1345 y n
|
|
||||||
27 8 1 2.189e-05 4.379e-05 0.1345 y n
|
|
||||||
28 10 1 3.925e-05 7.850e-05 0.1345 y n
|
|
||||||
29 4 1 1.321e-05 2.642e-05 0.1345 y n Subspace collapsed.
|
|
||||||
30 6 1 1.551e-05 3.102e-05 0.1345 y n
|
|
||||||
31 8 1 9.851e-06 1.970e-05 0.1345 y n
|
|
||||||
32 10 1 1.995e-05 3.991e-05 0.1345 y n
|
|
||||||
33 4 1 5.017e-06 1.003e-05 0.1345 y n Subspace collapsed.
|
|
||||||
34 5 1 7.820e-06 1.564e-05 0.1345 y n
|
|
||||||
35 6 1 6.878e-06 1.376e-05 0.1345 y n
|
|
||||||
36 7 1 5.155e-06 1.031e-05 0.1345 y n
|
|
||||||
37 8 1 6.739e-06 1.348e-05 0.1345 y n
|
|
||||||
38 9 1 3.159e-06 6.318e-06 0.1345 y n
|
|
||||||
39 10 1 1.849e-06 3.697e-06 0.1345 y n
|
|
||||||
40 3 1 8.326e-07 1.665e-06 0.1345 y n Subspace collapsed.
|
|
||||||
41 4 1 5.247e-07 1.049e-06 0.1345 y n
|
|
||||||
42 5 2 4.249e-07 8.498e-07 0.1345 y y Converged.
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1345 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.1916 a.u. (converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep Au ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.505e-01 3.562e-01 0.2372 n n Guess.
|
|
||||||
1 4 0 1.064e-01 1.937e-01 0.1521 n n
|
|
||||||
2 6 0 2.880e-02 5.101e-02 0.1480 n n
|
|
||||||
3 8 0 3.788e-02 7.297e-02 0.1457 n n
|
|
||||||
4 10 0 1.299e-02 2.528e-02 0.1454 n n
|
|
||||||
5 4 0 3.704e-02 7.354e-02 0.1454 n n Subspace collapsed.
|
|
||||||
6 6 0 4.574e-02 9.121e-02 0.1452 n n
|
|
||||||
7 8 0 2.454e-02 4.880e-02 0.1452 n n
|
|
||||||
8 10 0 1.446e-02 2.877e-02 0.1451 n n
|
|
||||||
9 4 0 6.318e-03 1.257e-02 0.1451 n n Subspace collapsed.
|
|
||||||
10 6 0 3.239e-03 6.446e-03 0.1451 n n
|
|
||||||
11 8 0 1.218e-03 2.424e-03 0.1451 n n
|
|
||||||
12 10 0 5.167e-04 1.029e-03 0.1451 n n
|
|
||||||
13 4 0 3.388e-04 6.755e-04 0.1451 n n Subspace collapsed.
|
|
||||||
14 6 0 2.225e-04 4.441e-04 0.1451 n n
|
|
||||||
15 8 0 1.127e-04 2.251e-04 0.1451 n n
|
|
||||||
16 10 0 6.231e-05 1.244e-04 0.1451 n n
|
|
||||||
17 4 0 2.822e-05 5.634e-05 0.1451 n n Subspace collapsed.
|
|
||||||
18 6 0 2.277e-05 4.547e-05 0.1451 n n
|
|
||||||
19 8 1 9.904e-06 1.979e-05 0.1451 y n
|
|
||||||
20 10 1 5.481e-06 1.095e-05 0.1451 y n
|
|
||||||
21 4 1 3.834e-06 7.662e-06 0.1451 y n Subspace collapsed.
|
|
||||||
22 6 1 2.713e-06 5.423e-06 0.1451 y n
|
|
||||||
23 8 1 1.241e-06 2.480e-06 0.1451 y n
|
|
||||||
24 10 1 9.953e-07 1.990e-06 0.1451 y n
|
|
||||||
25 4 2 4.262e-07 8.521e-07 0.1451 y y Converged.
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1451 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.1620 a.u. (converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep B1u ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.464e-01 3.486e-01 0.2369 n n Guess.
|
|
||||||
1 4 0 5.747e-02 9.048e-02 0.1549 n n
|
|
||||||
2 6 0 1.509e-02 2.245e-02 0.1521 n n
|
|
||||||
3 8 0 8.816e-03 1.430e-02 0.1509 n n
|
|
||||||
4 10 0 2.542e-03 4.285e-03 0.1508 n n
|
|
||||||
5 4 0 2.313e-03 4.464e-03 0.1508 n n Subspace collapsed.
|
|
||||||
6 6 0 4.433e-03 8.839e-03 0.1508 n n
|
|
||||||
7 8 0 2.865e-02 5.729e-02 0.1508 n n
|
|
||||||
8 10 0 2.380e-02 4.760e-02 0.1508 n n
|
|
||||||
9 4 0 1.373e-02 2.746e-02 0.1508 n n Subspace collapsed.
|
|
||||||
10 6 0 1.081e-02 2.163e-02 0.1508 n n
|
|
||||||
11 8 0 6.722e-03 1.344e-02 0.1508 n n
|
|
||||||
12 10 0 6.478e-03 1.296e-02 0.1508 n n
|
|
||||||
13 4 0 3.932e-03 7.865e-03 0.1508 n n Subspace collapsed.
|
|
||||||
14 6 0 3.390e-03 6.781e-03 0.1508 n n
|
|
||||||
15 8 0 2.458e-03 4.916e-03 0.1508 n n
|
|
||||||
16 10 0 2.733e-03 5.465e-03 0.1508 n n
|
|
||||||
17 4 0 1.935e-03 3.869e-03 0.1508 n n Subspace collapsed.
|
|
||||||
18 6 1 2.224e-03 4.447e-03 0.1508 y n
|
|
||||||
19 8 1 1.875e-03 3.751e-03 0.1508 y n
|
|
||||||
20 10 1 2.492e-03 4.985e-03 0.1508 y n
|
|
||||||
21 4 1 1.322e-03 2.645e-03 0.1508 y n Subspace collapsed.
|
|
||||||
22 6 1 1.218e-03 2.437e-03 0.1508 y n
|
|
||||||
23 8 1 9.024e-04 1.805e-03 0.1508 y n
|
|
||||||
24 10 1 1.181e-03 2.363e-03 0.1508 y n
|
|
||||||
25 4 1 7.260e-04 1.452e-03 0.1508 y n Subspace collapsed.
|
|
||||||
26 6 1 8.218e-04 1.644e-03 0.1508 y n
|
|
||||||
27 8 1 7.072e-04 1.414e-03 0.1508 y n
|
|
||||||
28 10 1 1.151e-03 2.302e-03 0.1508 y n
|
|
||||||
29 4 1 4.748e-04 9.496e-04 0.1508 y n Subspace collapsed.
|
|
||||||
30 6 1 4.900e-04 9.800e-04 0.1508 y n
|
|
||||||
31 8 1 3.605e-04 7.210e-04 0.1508 y n
|
|
||||||
32 10 1 4.596e-04 9.192e-04 0.1508 y n
|
|
||||||
33 4 1 2.885e-04 5.769e-04 0.1508 y n Subspace collapsed.
|
|
||||||
34 6 1 3.309e-04 6.618e-04 0.1508 y n
|
|
||||||
35 8 1 2.577e-04 5.153e-04 0.1508 y n
|
|
||||||
36 10 1 5.011e-04 1.002e-03 0.1508 y n
|
|
||||||
37 4 1 1.541e-04 3.082e-04 0.1508 y n Subspace collapsed.
|
|
||||||
38 6 1 1.864e-04 3.728e-04 0.1508 y n
|
|
||||||
39 8 1 1.338e-04 2.676e-04 0.1508 y n
|
|
||||||
40 10 1 1.597e-04 3.193e-04 0.1508 y n
|
|
||||||
41 4 1 1.153e-04 2.306e-04 0.1508 y n Subspace collapsed.
|
|
||||||
42 6 1 1.180e-04 2.361e-04 0.1508 y n
|
|
||||||
43 8 1 9.899e-05 1.980e-04 0.1508 y n
|
|
||||||
44 10 1 1.750e-04 3.500e-04 0.1508 y n
|
|
||||||
45 2 1 1.750e-04 3.500e-04 0.1508 y n Subspace collapsed.
|
|
||||||
46 2 1 1.750e-04 3.500e-04 0.1508 y n
|
|
||||||
47 4 1 6.450e-05 1.290e-04 0.1508 y n
|
|
||||||
48 5 1 7.418e-05 1.484e-04 0.1508 y n
|
|
||||||
49 6 1 5.433e-05 1.087e-04 0.1508 y n
|
|
||||||
50 7 1 5.657e-05 1.131e-04 0.1508 y n
|
|
||||||
51 8 1 8.199e-05 1.640e-04 0.1508 y n
|
|
||||||
52 9 1 4.629e-05 9.258e-05 0.1508 y n
|
|
||||||
53 10 1 2.469e-05 4.938e-05 0.1508 y n
|
|
||||||
54 3 1 1.613e-05 3.226e-05 0.1508 y n Subspace collapsed.
|
|
||||||
55 4 1 1.752e-05 3.504e-05 0.1508 y n
|
|
||||||
56 5 1 1.590e-05 3.179e-05 0.1508 y n
|
|
||||||
57 6 1 1.860e-05 3.721e-05 0.1508 y n
|
|
||||||
58 7 1 1.058e-05 2.116e-05 0.1508 y n
|
|
||||||
59 8 1 7.535e-06 1.507e-05 0.1508 y n
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1508 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.2158 a.u. (not converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep B2u ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.669e-01 3.936e-01 0.2605 n n Guess.
|
|
||||||
1 4 0 1.341e-01 2.638e-01 0.1822 n n
|
|
||||||
2 6 0 5.255e-02 1.035e-01 0.1808 n n
|
|
||||||
3 8 0 4.957e-02 9.885e-02 0.1804 n n
|
|
||||||
4 10 0 1.763e-02 3.510e-02 0.1804 n n
|
|
||||||
5 4 0 1.000e-02 1.993e-02 0.1803 n n Subspace collapsed.
|
|
||||||
6 6 0 1.107e-02 2.211e-02 0.1803 n n
|
|
||||||
7 8 0 4.700e-03 9.389e-03 0.1803 n n
|
|
||||||
8 10 0 2.870e-03 5.737e-03 0.1803 n n
|
|
||||||
9 4 0 1.202e-03 2.403e-03 0.1803 n n Subspace collapsed.
|
|
||||||
10 6 0 8.838e-04 1.767e-03 0.1803 n n
|
|
||||||
11 8 0 2.864e-04 5.726e-04 0.1803 n n
|
|
||||||
12 10 0 1.951e-04 3.901e-04 0.1803 n n
|
|
||||||
13 4 0 1.101e-04 2.202e-04 0.1803 n n Subspace collapsed.
|
|
||||||
14 6 0 1.324e-04 2.647e-04 0.1803 n n
|
|
||||||
15 8 1 6.277e-05 1.255e-04 0.1803 y n
|
|
||||||
16 10 1 3.881e-05 7.762e-05 0.1803 y n
|
|
||||||
17 4 1 1.526e-05 3.053e-05 0.1803 y n Subspace collapsed.
|
|
||||||
18 6 1 1.128e-05 2.255e-05 0.1803 y n
|
|
||||||
19 8 1 5.058e-06 1.012e-05 0.1803 y n
|
|
||||||
20 10 1 3.346e-06 6.691e-06 0.1803 y n
|
|
||||||
21 4 1 2.298e-06 4.595e-06 0.1803 y n Subspace collapsed.
|
|
||||||
22 6 1 2.405e-06 4.810e-06 0.1803 y n
|
|
||||||
23 8 1 1.177e-06 2.354e-06 0.1803 y n
|
|
||||||
24 10 1 7.515e-07 1.503e-06 0.1803 y n
|
|
||||||
25 4 2 3.303e-07 6.606e-07 0.1803 y y Converged.
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1803 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.2387 a.u. (converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
Starting Davidson for excited states of irrep B3u ...
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
2 0 2.664e-01 3.978e-01 0.3249 n n Guess.
|
|
||||||
1 4 0 1.328e-01 2.405e-01 0.2304 n n
|
|
||||||
2 6 0 5.483e-02 1.072e-01 0.1955 n n
|
|
||||||
3 8 0 3.840e-02 6.365e-02 0.1679 n n
|
|
||||||
4 10 0 2.998e-02 5.459e-02 0.1652 n n
|
|
||||||
5 4 0 1.870e-02 3.560e-02 0.1647 n n Subspace collapsed.
|
|
||||||
6 6 0 1.310e-02 2.551e-02 0.1646 n n
|
|
||||||
7 8 0 1.605e-02 3.185e-02 0.1645 n n
|
|
||||||
8 10 0 1.142e-02 2.281e-02 0.1645 n n
|
|
||||||
9 4 0 8.024e-03 1.603e-02 0.1645 n n Subspace collapsed.
|
|
||||||
10 6 0 7.523e-03 1.504e-02 0.1645 n n
|
|
||||||
11 8 0 3.855e-03 7.709e-03 0.1645 n n
|
|
||||||
12 10 0 4.568e-03 9.136e-03 0.1645 n n
|
|
||||||
13 4 0 2.345e-03 4.691e-03 0.1645 n n Subspace collapsed.
|
|
||||||
14 6 0 3.247e-03 6.494e-03 0.1645 n n
|
|
||||||
15 8 0 1.610e-03 3.221e-03 0.1645 n n
|
|
||||||
16 10 0 1.216e-03 2.432e-03 0.1645 n n
|
|
||||||
17 4 0 9.535e-04 1.907e-03 0.1645 n n Subspace collapsed.
|
|
||||||
18 6 1 9.887e-04 1.977e-03 0.1645 y n
|
|
||||||
19 8 1 4.619e-04 9.237e-04 0.1645 y n
|
|
||||||
20 10 1 4.147e-04 8.294e-04 0.1645 y n
|
|
||||||
21 4 1 2.500e-04 5.000e-04 0.1645 y n Subspace collapsed.
|
|
||||||
22 6 1 4.116e-04 8.231e-04 0.1645 y n
|
|
||||||
23 8 1 2.145e-04 4.291e-04 0.1645 y n
|
|
||||||
24 10 1 1.544e-04 3.088e-04 0.1645 y n
|
|
||||||
25 4 1 1.134e-04 2.268e-04 0.1645 y n Subspace collapsed.
|
|
||||||
26 6 1 1.163e-04 2.327e-04 0.1645 y n
|
|
||||||
27 8 1 5.420e-05 1.084e-04 0.1645 y n
|
|
||||||
28 10 1 6.079e-05 1.216e-04 0.1645 y n
|
|
||||||
29 4 1 2.860e-05 5.720e-05 0.1645 y n Subspace collapsed.
|
|
||||||
30 6 1 4.547e-05 9.093e-05 0.1645 y n
|
|
||||||
31 8 1 2.503e-05 5.007e-05 0.1645 y n
|
|
||||||
32 10 1 1.273e-05 2.545e-05 0.1645 y n
|
|
||||||
33 4 1 1.539e-05 3.078e-05 0.1645 y n Subspace collapsed.
|
|
||||||
34 6 1 1.130e-05 2.259e-05 0.1645 y n
|
|
||||||
35 8 1 6.399e-06 1.280e-05 0.1645 y n
|
|
||||||
36 10 1 8.432e-06 1.686e-05 0.1645 y n
|
|
||||||
37 3 1 2.122e-06 4.243e-06 0.1645 y n Subspace collapsed.
|
|
||||||
38 4 1 3.963e-06 7.926e-06 0.1645 y n
|
|
||||||
39 5 1 2.867e-06 5.735e-06 0.1645 y n
|
|
||||||
40 6 1 1.945e-06 3.891e-06 0.1645 y n
|
|
||||||
41 7 1 1.714e-06 3.428e-06 0.1645 y n
|
|
||||||
42 8 1 1.190e-06 2.380e-06 0.1645 y n
|
|
||||||
43 9 1 8.234e-07 1.647e-06 0.1645 y n
|
|
||||||
44 10 2 3.266e-07 6.531e-07 0.1645 y y Converged.
|
|
||||||
--------------------------------------------------------------------------------
|
|
||||||
Davidson Summary:
|
|
||||||
------------------------------------------------------------
|
|
||||||
State 0: excitation energy = 0.1645 a.u. (converged)
|
|
||||||
State 1: excitation energy = 0.2369 a.u. (converged)
|
|
||||||
------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
--------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------
|
||||||
Excited State Summary
|
Excited State Summary
|
||||||
@ -785,281 +480,8 @@ $end
|
|||||||
----------------------------------------------------------------------------
|
----------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
Excited state 5 (B3g) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) B2g R^2 = 3.38095e-13
|
|
||||||
|
|
||||||
Total energy: -154.0296131763 a.u.
|
|
||||||
Excitation energy: 3.660085 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 = 0.9454, V2^2 = 0.0546
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 5 (Ag ) B 0.9149
|
|
||||||
1 (B3g) A 8 (Ag ) B 0.3119
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 6 (Au) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) B1u R^2 = 2.19194e-08
|
|
||||||
|
|
||||||
Total energy: -154.0189934231 a.u.
|
|
||||||
Excitation energy: 3.949063 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 = 0.9432, V2^2 = 0.0568
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 4 (B3u) B 0.8027
|
|
||||||
1 (B3g) A 5 (B3u) B -0.3884
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 7 (B1u) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) Au R^2 = 9.20791e-14
|
|
||||||
|
|
||||||
Total energy: -154.0133191982 a.u.
|
|
||||||
Excitation energy: 4.103466 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 = 0.9443, V2^2 = 0.0557
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 4 (B2u) B 0.8747
|
|
||||||
1 (B3g) A 5 (B2u) B -0.3331
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 8 (Au) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) B1u R^2 = 8.52122e-07
|
|
||||||
|
|
||||||
Total energy: -154.0020834076 a.u.
|
|
||||||
Excitation energy: 4.409208 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 = 0.9383, V2^2 = 0.0617
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
3 (B2u) A 1 (B2g) B -0.8769
|
|
||||||
3 (B2u) A 2 (B2g) B 0.3036
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 9 (B3u) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) B2u R^2 = 3.93578e-13
|
|
||||||
|
|
||||||
Total energy: -153.9995903140 a.u.
|
|
||||||
Excitation energy: 4.477048 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 = 0.9450, V2^2 = 0.0550
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 2 (Au ) B -0.6051
|
|
||||||
1 (B1u) A 1 (B2g) B 0.5447
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 10 (B2g) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) B3g R^2 = 3.57233e-09
|
|
||||||
|
|
||||||
Total energy: -153.9866642872 a.u.
|
|
||||||
Excitation energy: 4.828783 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 = 0.9428, V2^2 = 0.0572
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 3 (B1g) B 0.8678
|
|
||||||
1 (B3g) A 4 (B1g) B -0.3816
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 11 (B2u) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 1 (-) B3u R^2 = 3.94744e-10
|
|
||||||
|
|
||||||
Total energy: -153.9837814912 a.u.
|
|
||||||
Excitation energy: 4.907228 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 = 0.9518, V2^2 = 0.0482
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 2 (B1u) B 0.9652
|
|
||||||
1 (B3g) A 6 (B1u) B -0.0729
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 12 (B3g) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) B2g R^2 = 8.49756e-07
|
|
||||||
|
|
||||||
Total energy: -153.9725387832 a.u.
|
|
||||||
Excitation energy: 5.213158 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 = 0.9519, V2^2 = 0.0481
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 7 (Ag ) B 0.8764
|
|
||||||
1 (B3g) A 8 (Ag ) B 0.2627
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 13 (B2g) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) B3g R^2 = 6.85396e-07
|
|
||||||
|
|
||||||
Total energy: -153.9575944926 a.u.
|
|
||||||
Excitation energy: 5.619813 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 = 0.9251, V2^2 = 0.0749
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B2g) A 5 (Ag ) B -0.8957
|
|
||||||
1 (B2g) A 8 (Ag ) B -0.2995
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 14 (B1u) [not converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) Au R^2 = 1.50690e-05
|
|
||||||
|
|
||||||
Total energy: -153.9483377621 a.u.
|
|
||||||
Excitation energy: 5.871701 eV
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
V1^2 = 0.9257, V2^2 = 0.0743
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B2g) A 4 (B3u) B -0.8059
|
|
||||||
1 (B2g) A 5 (B3u) B 0.3914
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 15 (B3u) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) B2u R^2 = 6.53108e-07
|
|
||||||
|
|
||||||
Total energy: -153.9272135990 a.u.
|
|
||||||
Excitation energy: 6.446519 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 = 0.9277, V2^2 = 0.0723
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B3g) A 1 (Au ) B 0.6098
|
|
||||||
1 (B1u) A 1 (B2g) B 0.6004
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
Excited state 16 (B2u) [converged]
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
Term symbol: 2 (-) B3u R^2 = 6.60603e-07
|
|
||||||
|
|
||||||
Total energy: -153.9254685599 a.u.
|
|
||||||
Excitation energy: 6.494004 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 = 0.9470, V2^2 = 0.0530
|
|
||||||
|
|
||||||
Important amplitudes:
|
|
||||||
occ i occ j vir a vir b v
|
|
||||||
-------------------------------------------------------------
|
|
||||||
1 (B2g) A 2 (Au ) B -0.6065
|
|
||||||
1 (B1u) A 1 (B3g) B -0.4620
|
|
||||||
-------------------------------------------------------------
|
|
||||||
----------------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
--------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------
|
||||||
Time of ADC calculation: CPU 650.69 s wall 674.86 s
|
Time of ADC calculation: CPU 106.21 s wall 136.34 s
|
||||||
================================================================================
|
================================================================================
|
||||||
|
|
||||||
--------------------------------------------------------------
|
--------------------------------------------------------------
|
||||||
@ -1183,10 +605,10 @@ $end
|
|||||||
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||||||
-----------------------------------------------------------------
|
-----------------------------------------------------------------
|
||||||
Archival summary:
|
Archival summary:
|
||||||
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueJan2608:59:502021TueJan2608:59:502021\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\\@
|
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: 681.92s(wall), 656.74s(cpu)
|
Total job time: 142.89s(wall), 112.19s(cpu)
|
||||||
Tue Jan 26 08:59:50 2021
|
Thu Jan 28 10:26:44 2021
|
||||||
|
|
||||||
*************************************************************
|
*************************************************************
|
||||||
* *
|
* *
|
||||||
|
|||||||
28
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp
Normal file
28
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_16177.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_16177.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,1,1,1,1,1,1]
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_26982.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_26982.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_27609.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_27609.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_28669.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_28669.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_29538.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_29538.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_9066.0
Normal file
29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_9066.0
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = 2
|
||||||
|
PURECART = 1111
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
767
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log
Normal file
767
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log
Normal file
@ -0,0 +1,767 @@
|
|||||||
|
|
||||||
|
Running Job 1 of 1 AVTZ/CBD_sf_adc2_avtz.inp
|
||||||
|
qchem AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/ 0
|
||||||
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/
|
||||||
|
Welcome to Q-Chem
|
||||||
|
A Quantum Leap Into The Future Of Chemistry
|
||||||
|
|
||||||
|
|
||||||
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||||
|
|
||||||
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||||||
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||||||
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||||
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||||
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||||
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||||
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||||
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||||
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||||||
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||||||
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||||
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||||
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||||
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||||
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||||
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||||
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||||
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||||
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||||
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||||||
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||||||
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||||||
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||||||
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||||||
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||||||
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||||||
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||||||
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||||||
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||||||
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||||||
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||||
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||||
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||||
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||||
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||||
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||||
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||||
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||||
|
P. M. W. Gill, M. Head-Gordon
|
||||||
|
|
||||||
|
Contributors to earlier versions of Q-Chem not listed above:
|
||||||
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||||
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||||
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||||
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||||
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||||
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||||
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||||
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||||
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||||
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||||
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||||
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||||
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||||
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||||
|
|
||||||
|
Please cite Q-Chem as follows:
|
||||||
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||||||
|
DOI: 10.1080/00268976.2014.952696
|
||||||
|
|
||||||
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||||||
|
|
||||||
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||||
|
http://arma.sourceforge.net/
|
||||||
|
|
||||||
|
Q-Chem begins on Thu Jan 28 10:29:19 2021
|
||||||
|
|
||||||
|
Host:
|
||||||
|
0
|
||||||
|
|
||||||
|
Scratch files written to /mnt/beegfs/tmpdir/qchem30436//
|
||||||
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||||
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||||
|
MEM_TOTAL 5000
|
||||||
|
NAlpha2: 30
|
||||||
|
NElect 28
|
||||||
|
Mult 3
|
||||||
|
|
||||||
|
Checking the input file for inconsistencies... ...done.
|
||||||
|
|
||||||
|
--------------------------------------------------------------
|
||||||
|
User input:
|
||||||
|
--------------------------------------------------------------
|
||||||
|
$comment
|
||||||
|
SF-ADC2
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -0.78248546 -0.67208001 0.00000000
|
||||||
|
C 0.78248546 -0.67208001 0.00000000
|
||||||
|
C -0.78248546 0.67208001 0.00000000
|
||||||
|
C 0.78248546 0.67208001 0.00000000
|
||||||
|
H -1.54227765 -1.43404123 -0.00000000
|
||||||
|
H 1.54227765 -1.43404123 0.00000000
|
||||||
|
H -1.54227765 1.43404123 0.00000000
|
||||||
|
H 1.54227765 1.43404123 -0.00000000
|
||||||
|
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = ADC(2)
|
||||||
|
BASIS = aug-cc-pVTZ
|
||||||
|
MEM_TOTAL = 4000
|
||||||
|
MEM_STATIC = 100
|
||||||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
|
--------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------
|
||||||
|
Standard Nuclear Orientation (Angstroms)
|
||||||
|
I Atom X Y Z
|
||||||
|
----------------------------------------------------------------
|
||||||
|
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||||||
|
2 C -0.7824854600 0.6720800100 0.0000000000
|
||||||
|
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||||||
|
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||||||
|
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||||||
|
6 H -1.5422776500 1.4340412300 0.0000000000
|
||||||
|
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||||||
|
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||||||
|
----------------------------------------------------------------
|
||||||
|
Molecular Point Group D2h NOp = 8
|
||||||
|
Largest Abelian Subgroup D2h NOp = 8
|
||||||
|
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||||||
|
There are 15 alpha and 13 beta electrons
|
||||||
|
Requested basis set is aug-cc-pVTZ
|
||||||
|
There are 92 shells and 276 basis functions
|
||||||
|
Total memory of 4000 MB is distributed as follows:
|
||||||
|
MEM_STATIC is set to 100 MB
|
||||||
|
QALLOC/CCMAN JOB total memory use is 3900 MB
|
||||||
|
Warning: actual memory use might exceed 4000 MB
|
||||||
|
|
||||||
|
Total QAlloc Memory Limit 4000 MB
|
||||||
|
Mega-Array Size 98 MB
|
||||||
|
MEM_STATIC part 100 MB
|
||||||
|
|
||||||
|
Distance Matrix (Angstroms)
|
||||||
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||||
|
C ( 2) 1.564971
|
||||||
|
C ( 3) 1.344160 2.062983
|
||||||
|
C ( 4) 2.062983 1.344160 1.564971
|
||||||
|
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||||||
|
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||||||
|
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||||||
|
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||||||
|
H ( 7)
|
||||||
|
H ( 8) 3.084555
|
||||||
|
|
||||||
|
A cutoff of 1.0D-11 yielded 4260 shell pairs
|
||||||
|
There are 38516 function pairs ( 51904 Cartesian)
|
||||||
|
Smallest overlap matrix eigenvalue = 3.19E-06
|
||||||
|
|
||||||
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||||
|
|
||||||
|
Standard Electronic Orientation quadrupole field applied
|
||||||
|
Nucleus-field energy = 0.0000000022 hartrees
|
||||||
|
Guess from superposition of atomic densities
|
||||||
|
Warning: Energy on first SCF cycle will be non-variational
|
||||||
|
SAD guess density has 28.000000 electrons
|
||||||
|
An unrestricted Hartree-Fock SCF calculation will be
|
||||||
|
performed using Pulay DIIS extrapolation
|
||||||
|
SCF converges when DIIS error is below 1.0E-08
|
||||||
|
---------------------------------------
|
||||||
|
Cycle Energy DIIS Error
|
||||||
|
---------------------------------------
|
||||||
|
1 -155.1267750153 2.56E-02
|
||||||
|
2 -153.6210268922 1.66E-03
|
||||||
|
3 -153.6648050807 4.22E-04
|
||||||
|
4 -153.6686470796 1.28E-04
|
||||||
|
5 -153.6689108919 1.98E-05
|
||||||
|
6 -153.6689525176 4.59E-06
|
||||||
|
7 -153.6689642905 1.66E-06
|
||||||
|
8 -153.6689690780 6.55E-07
|
||||||
|
9 -153.6689701375 1.53E-07
|
||||||
|
10 -153.6689702010 3.44E-08
|
||||||
|
11 -153.6689701919 1.03E-08
|
||||||
|
12 -153.6689701680 4.63E-09 Convergence criterion met
|
||||||
|
---------------------------------------
|
||||||
|
<S^2> = 2.0192
|
||||||
|
SCF time: CPU 74.30 s wall 75.56 s
|
||||||
|
SCF energy in the final basis set = -153.66897017
|
||||||
|
Total energy in the final basis set = -153.66897017
|
||||||
|
================================================================================
|
||||||
|
| |
|
||||||
|
| A D C M A N |
|
||||||
|
| |
|
||||||
|
------------------------------------------------------------------------------
|
||||||
|
| |
|
||||||
|
| Components: |
|
||||||
|
| |
|
||||||
|
| - libvmm - 1.3-trunk |
|
||||||
|
| Authors: |
|
||||||
|
| Evgeny Epifanovsky, Ilya Kaliman |
|
||||||
|
| |
|
||||||
|
| - libtensor - 2.5-trunk |
|
||||||
|
| Authors: |
|
||||||
|
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
||||||
|
| Ilya Kaliman |
|
||||||
|
| |
|
||||||
|
| - libwfa - 1.1-beta |
|
||||||
|
| Authors: |
|
||||||
|
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
|
||||||
|
| |
|
||||||
|
| - libadc - 1.1-trunk |
|
||||||
|
| Authors: |
|
||||||
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
||||||
|
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
|
||||||
|
| |
|
||||||
|
| - adcman - 2.6-trunk |
|
||||||
|
| Authors: |
|
||||||
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
||||||
|
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
|
||||||
|
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
|
||||||
|
| |
|
||||||
|
| Authors of earlier versions of ADCMAN: |
|
||||||
|
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
|
||||||
|
| |
|
||||||
|
================================================================================
|
||||||
|
|
||||||
|
|
||||||
|
Alpha MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||||
|
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
||||||
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||||
|
-- Virtual --
|
||||||
|
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
||||||
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
||||||
|
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
||||||
|
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||||||
|
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
||||||
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
||||||
|
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
||||||
|
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
||||||
|
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
||||||
|
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
||||||
|
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
||||||
|
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
||||||
|
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
||||||
|
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
||||||
|
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
||||||
|
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
||||||
|
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
||||||
|
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||||
|
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
||||||
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
||||||
|
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
||||||
|
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
||||||
|
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
||||||
|
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
||||||
|
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
||||||
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
||||||
|
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
||||||
|
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||||||
|
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
||||||
|
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
||||||
|
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
||||||
|
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
||||||
|
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
||||||
|
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
||||||
|
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
||||||
|
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
||||||
|
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
||||||
|
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
||||||
|
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
||||||
|
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
||||||
|
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
||||||
|
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||||
|
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
||||||
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||||||
|
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
||||||
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||||||
|
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
||||||
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
||||||
|
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
||||||
|
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
||||||
|
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
||||||
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
||||||
|
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
||||||
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
||||||
|
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
||||||
|
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
||||||
|
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
||||||
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||||||
|
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
||||||
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
||||||
|
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
||||||
|
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||||||
|
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
||||||
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||||||
|
7.705 14.797 17.069 17.531 17.566
|
||||||
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||||
|
|
||||||
|
Beta MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||||
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
||||||
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||||
|
-- Virtual --
|
||||||
|
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
||||||
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
||||||
|
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
||||||
|
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
||||||
|
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
||||||
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
||||||
|
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
||||||
|
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
||||||
|
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
||||||
|
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
||||||
|
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
||||||
|
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
||||||
|
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
||||||
|
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
||||||
|
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
||||||
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
||||||
|
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
||||||
|
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||||
|
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
||||||
|
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
||||||
|
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
||||||
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
||||||
|
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
||||||
|
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
||||||
|
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
||||||
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
||||||
|
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
||||||
|
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
||||||
|
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
||||||
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
||||||
|
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
||||||
|
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||||||
|
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
||||||
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
||||||
|
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
||||||
|
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
||||||
|
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
||||||
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
||||||
|
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
||||||
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
||||||
|
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
||||||
|
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
||||||
|
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
||||||
|
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
||||||
|
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
||||||
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||||||
|
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
||||||
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||||||
|
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
||||||
|
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
||||||
|
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
||||||
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
||||||
|
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
||||||
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||||||
|
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
||||||
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
||||||
|
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
||||||
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
||||||
|
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
||||||
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||||||
|
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
||||||
|
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||||||
|
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
||||||
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||||||
|
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
||||||
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||||
|
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
HF Summary
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Energy: -153.6689701680 a.u.
|
||||||
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||||||
|
Total dipole [Debye]: 0.000000
|
||||||
|
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
|
||||||
|
Total <r^2> [a.u.]: 207.613477
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
MP(2) Summary
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
MP energy contribution: -0.6925097413 a.u.
|
||||||
|
Total energy: -154.3614799093 a.u.
|
||||||
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
||||||
|
Total dipole [Debye]: 0.000000
|
||||||
|
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
|
||||||
|
Total <r^2> [a.u.]: 207.200476
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Starting Davidson for excited states of irrep Ag ...
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
2 0 3.528e-01 5.134e-01 0.1840 n n Guess.
|
||||||
|
1 4 0 2.245e-01 3.880e-01 0.0395 n n
|
||||||
|
2 6 0 4.369e-02 6.451e-02 0.0126 n n
|
||||||
|
3 8 0 1.972e-02 3.212e-02 0.0087 n n
|
||||||
|
4 10 0 2.882e-03 4.552e-03 0.0084 n n
|
||||||
|
5 4 0 7.106e-04 1.069e-03 0.0084 n n Subspace collapsed.
|
||||||
|
6 6 0 2.569e-04 3.921e-04 0.0084 n n
|
||||||
|
7 8 0 8.224e-05 1.404e-04 0.0084 n n
|
||||||
|
8 10 0 3.570e-05 6.342e-05 0.0084 n n
|
||||||
|
9 4 0 1.417e-05 2.608e-05 0.0084 n n Subspace collapsed.
|
||||||
|
10 6 0 6.375e-06 1.183e-05 0.0084 n n
|
||||||
|
11 8 1 1.948e-06 3.778e-06 0.0084 y n
|
||||||
|
12 10 1 7.677e-07 1.495e-06 0.0084 y n
|
||||||
|
13 4 2 2.001e-07 3.864e-07 0.0084 y y Converged.
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Davidson Summary:
|
||||||
|
------------------------------------------------------------
|
||||||
|
State 0: excitation energy = 0.0084 a.u. (converged)
|
||||||
|
State 1: excitation energy = 0.0661 a.u. (converged)
|
||||||
|
------------------------------------------------------------
|
||||||
|
|
||||||
|
Starting Davidson for excited states of irrep B1g ...
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
2 0 3.487e-01 5.889e-01 0.0941 n n Guess.
|
||||||
|
1 4 0 1.120e-01 1.828e-01 -0.0396 n n
|
||||||
|
2 6 0 4.262e-02 7.593e-02 -0.0467 n n
|
||||||
|
3 8 0 7.252e-02 1.447e-01 -0.0478 n n
|
||||||
|
4 10 0 2.110e-02 4.211e-02 -0.0478 n n
|
||||||
|
5 4 0 1.096e-02 2.188e-02 -0.0478 n n Subspace collapsed.
|
||||||
|
6 6 0 6.964e-03 1.392e-02 -0.0478 n n
|
||||||
|
7 8 0 2.199e-03 4.397e-03 -0.0478 n n
|
||||||
|
8 10 0 6.893e-04 1.378e-03 -0.0478 n n
|
||||||
|
9 4 0 3.761e-04 7.523e-04 -0.0478 n n Subspace collapsed.
|
||||||
|
10 6 0 1.870e-04 3.739e-04 -0.0478 n n
|
||||||
|
11 8 1 1.380e-04 2.761e-04 -0.0478 y n
|
||||||
|
12 10 1 5.892e-05 1.178e-04 -0.0478 y n
|
||||||
|
13 4 1 2.075e-05 4.149e-05 -0.0478 y n Subspace collapsed.
|
||||||
|
14 6 1 1.562e-05 3.124e-05 -0.0478 y n
|
||||||
|
15 8 1 7.415e-06 1.483e-05 -0.0478 y n
|
||||||
|
16 10 1 3.754e-06 7.508e-06 -0.0478 y n
|
||||||
|
17 4 1 1.732e-06 3.465e-06 -0.0478 y n Subspace collapsed.
|
||||||
|
18 6 1 1.075e-06 2.151e-06 -0.0478 y n
|
||||||
|
19 8 1 6.986e-07 1.397e-06 -0.0478 y n
|
||||||
|
20 10 2 3.346e-07 6.692e-07 -0.0478 y y Converged.
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Davidson Summary:
|
||||||
|
------------------------------------------------------------
|
||||||
|
State 0: excitation energy = -0.0478 a.u. (converged)
|
||||||
|
State 1: excitation energy = 0.1040 a.u. (converged)
|
||||||
|
------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Excited State Summary
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Performing a spin-flip ADC calculation
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Excited state 1 (B1g) [converged]
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
Term symbol: 2 (-) Ag R^2 = 4.40731e-11
|
||||||
|
|
||||||
|
Total energy: -154.4092987964 a.u.
|
||||||
|
Excitation energy: -1.301218 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 = 0.9553, V2^2 = 0.0447
|
||||||
|
|
||||||
|
Important amplitudes:
|
||||||
|
occ i occ j vir a vir b v
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1 (B3g) A 1 (B2g) B 0.8692
|
||||||
|
1 (B3g) A 2 (B2g) B 0.3514
|
||||||
|
-------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Excited state 2 (Ag) [converged]
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
Term symbol: 1 (-) B1g R^2 = 1.03893e-07
|
||||||
|
|
||||||
|
Total energy: -154.3530483805 a.u.
|
||||||
|
Excitation energy: 0.229434 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 = 0.9537, V2^2 = 0.0463
|
||||||
|
|
||||||
|
Important amplitudes:
|
||||||
|
occ i occ j vir a vir b v
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1 (B2g) A 1 (B2g) B 0.6243
|
||||||
|
1 (B3g) A 1 (B3g) B -0.4804
|
||||||
|
-------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Excited state 3 (Ag) [converged]
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
Term symbol: 2 (-) B1g R^2 = 3.86424e-07
|
||||||
|
|
||||||
|
Total energy: -154.2954249623 a.u.
|
||||||
|
Excitation energy: 1.797447 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 = 0.9416, V2^2 = 0.0584
|
||||||
|
|
||||||
|
Important amplitudes:
|
||||||
|
occ i occ j vir a vir b v
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1 (B2g) A 1 (B2g) B -0.6349
|
||||||
|
1 (B3g) A 1 (B3g) B -0.5151
|
||||||
|
-------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Excited state 4 (B1g) [converged]
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
Term symbol: 3 (-) Ag R^2 = 6.69240e-07
|
||||||
|
|
||||||
|
Total energy: -154.2574978322 a.u.
|
||||||
|
Excitation energy: 2.829496 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 = 0.9276, V2^2 = 0.0724
|
||||||
|
|
||||||
|
Important amplitudes:
|
||||||
|
occ i occ j vir a vir b v
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1 (B2g) A 1 (B3g) B 0.6658
|
||||||
|
1 (B2g) A 2 (B3g) B -0.6291
|
||||||
|
-------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Time of ADC calculation: CPU 3562.98 s wall 56127.77 s
|
||||||
|
================================================================================
|
||||||
|
|
||||||
|
--------------------------------------------------------------
|
||||||
|
Orbital Energies (a.u.) and Symmetries
|
||||||
|
--------------------------------------------------------------
|
||||||
|
|
||||||
|
Alpha MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||||
|
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
||||||
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||||||
|
-- Virtual --
|
||||||
|
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
||||||
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
||||||
|
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
||||||
|
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
||||||
|
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
||||||
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
||||||
|
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
||||||
|
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
||||||
|
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
||||||
|
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
||||||
|
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
||||||
|
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
||||||
|
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
||||||
|
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
||||||
|
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
||||||
|
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
||||||
|
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
||||||
|
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
||||||
|
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
||||||
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
||||||
|
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
||||||
|
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
||||||
|
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
||||||
|
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
||||||
|
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
||||||
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
||||||
|
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
||||||
|
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
||||||
|
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
||||||
|
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
||||||
|
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
||||||
|
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
||||||
|
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
||||||
|
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
||||||
|
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
||||||
|
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
||||||
|
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
||||||
|
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
||||||
|
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
||||||
|
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
||||||
|
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
||||||
|
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
||||||
|
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
||||||
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
||||||
|
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
||||||
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
||||||
|
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
||||||
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
||||||
|
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
||||||
|
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
||||||
|
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
||||||
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
||||||
|
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
||||||
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
||||||
|
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
||||||
|
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
||||||
|
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
||||||
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
||||||
|
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
||||||
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
||||||
|
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
||||||
|
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
||||||
|
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
||||||
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
||||||
|
7.705 14.797 17.069 17.531 17.566
|
||||||
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||||
|
|
||||||
|
Beta MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||||||
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
||||||
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||||||
|
-- Virtual --
|
||||||
|
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
||||||
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
||||||
|
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
||||||
|
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
||||||
|
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
||||||
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
||||||
|
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
||||||
|
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
||||||
|
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
||||||
|
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
||||||
|
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
||||||
|
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
||||||
|
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
||||||
|
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
||||||
|
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
||||||
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
||||||
|
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
||||||
|
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
||||||
|
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
||||||
|
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
||||||
|
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
||||||
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
||||||
|
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
||||||
|
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
||||||
|
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
||||||
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
||||||
|
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
||||||
|
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
||||||
|
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
||||||
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
||||||
|
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
||||||
|
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
||||||
|
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
||||||
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
||||||
|
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
||||||
|
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
||||||
|
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
||||||
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
||||||
|
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
||||||
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
||||||
|
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
||||||
|
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
||||||
|
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
||||||
|
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
||||||
|
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
||||||
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
||||||
|
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
||||||
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
||||||
|
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
||||||
|
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
||||||
|
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
||||||
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
||||||
|
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
||||||
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
||||||
|
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
||||||
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
||||||
|
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
||||||
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
||||||
|
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
||||||
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
||||||
|
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
||||||
|
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
||||||
|
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
||||||
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
||||||
|
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
||||||
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
||||||
|
--------------------------------------------------------------
|
||||||
|
|
||||||
|
Ground-State Mulliken Net Atomic Charges
|
||||||
|
|
||||||
|
Atom Charge (a.u.) Spin (a.u.)
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 C -0.560237 0.559616
|
||||||
|
2 C -0.560237 0.559616
|
||||||
|
3 C -0.560237 0.559616
|
||||||
|
4 C -0.560237 0.559616
|
||||||
|
5 H 0.560237 -0.059616
|
||||||
|
6 H 0.560237 -0.059616
|
||||||
|
7 H 0.560237 -0.059616
|
||||||
|
8 H 0.560237 -0.059616
|
||||||
|
--------------------------------------------------------
|
||||||
|
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 -20.6961 XY -0.0000 YY -22.7421
|
||||||
|
XZ 0.0000 YZ -0.0000 ZZ -27.9466
|
||||||
|
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 -133.4626 XXXY -0.0000 XXYY -32.2192
|
||||||
|
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
|
||||||
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||||
|
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
|
||||||
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
|
||||||
|
-----------------------------------------------------------------
|
||||||
|
Archival summary:
|
||||||
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2902:06:052021FriJan2902:06:052021\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=-153.66897\\@
|
||||||
|
|
||||||
|
Total job time: 56205.23s(wall), 3638.77s(cpu)
|
||||||
|
Fri Jan 29 02:06:05 2021
|
||||||
|
|
||||||
|
*************************************************************
|
||||||
|
* *
|
||||||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||||
|
* *
|
||||||
|
*************************************************************
|
||||||
|
|
||||||
|
|
||||||
@ -1,11 +1,10 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
#SBATCH --job-name=cbutadiene
|
#SBATCH --job-name=cbutadiene
|
||||||
#SBATCH --nodes=1
|
#SBATCH --nodes=1
|
||||||
#SBATCH -n 16
|
#SBATCH -n 8
|
||||||
#SBATCH -p q-chem
|
#SBATCH -p q-chem
|
||||||
|
|
||||||
#g09 cbutadiene_opt.com
|
#g09 cbutadiene_opt.com
|
||||||
|
|
||||||
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_6_31G_d.log
|
qchem AVTZ/CBD_sf_adc2_avtz.inp AVTZ/CBD_sf_adc2_avtz.log
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -45,7 +45,7 @@ MAX_SCF_CYCLES = 100
|
|||||||
MAX_CIS_CYCLES = 100
|
MAX_CIS_CYCLES = 100
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
CIS_N_ROOTS = 20
|
CIS_N_ROOTS = 10
|
||||||
CIS_SINGLETS = TRUE
|
CIS_SINGLETS = TRUE
|
||||||
CIS_TRIPLETS = TRUE
|
CIS_TRIPLETS = TRUE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
|
|||||||
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
|
|||||||
MAX_CIS_CYCLES = 100
|
MAX_CIS_CYCLES = 100
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
CIS_N_ROOTS = 20
|
CIS_N_ROOTS = 10
|
||||||
CIS_SINGLETS = TRUE
|
CIS_SINGLETS = TRUE
|
||||||
CIS_TRIPLETS = TRUE
|
CIS_TRIPLETS = TRUE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
|
|||||||
@ -1,5 +1,5 @@
|
|||||||
$comment
|
$comment
|
||||||
SF-PBE0
|
SF-CAM-B3LYP
|
||||||
$end
|
$end
|
||||||
|
|
||||||
$molecule
|
$molecule
|
||||||
@ -16,7 +16,7 @@ $end
|
|||||||
|
|
||||||
$rem
|
$rem
|
||||||
JOBTYPE = sp
|
JOBTYPE = sp
|
||||||
METHOD = PBE0
|
METHOD = CAM-B3LYP
|
||||||
BASIS = aug-cc-pVQZ
|
BASIS = aug-cc-pVQZ
|
||||||
SCF_CONVERGENCE = 9
|
SCF_CONVERGENCE = 9
|
||||||
THRESH = 12
|
THRESH = 12
|
||||||
@ -24,8 +24,9 @@ MAX_SCF_CYCLES = 100
|
|||||||
MAX_CIS_CYCLES = 100
|
MAX_CIS_CYCLES = 100
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
CIS_N_ROOTS = 20
|
CIS_N_ROOTS = 10
|
||||||
CIS_SINGLETS = TRUE
|
CIS_SINGLETS = TRUE
|
||||||
CIS_TRIPLETS = TRUE
|
CIS_TRIPLETS = TRUE
|
||||||
|
SCF_GUESS = CORE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
$end
|
$end
|
||||||
636
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log
Normal file
636
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log
Normal file
@ -0,0 +1,636 @@
|
|||||||
|
|
||||||
|
Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
|
||||||
|
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0
|
||||||
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/
|
||||||
|
Welcome to Q-Chem
|
||||||
|
A Quantum Leap Into The Future Of Chemistry
|
||||||
|
|
||||||
|
|
||||||
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
||||||
|
|
||||||
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
||||||
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
||||||
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
||||||
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
||||||
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
||||||
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
||||||
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
||||||
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
||||||
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
||||||
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
||||||
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
||||||
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
||||||
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
||||||
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
||||||
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
||||||
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
||||||
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
||||||
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
||||||
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
||||||
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
||||||
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
||||||
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
||||||
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
||||||
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
||||||
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
||||||
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
||||||
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
||||||
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
||||||
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
||||||
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
||||||
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
||||||
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
||||||
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
||||||
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
||||||
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
||||||
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
||||||
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
||||||
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
||||||
|
P. M. W. Gill, M. Head-Gordon
|
||||||
|
|
||||||
|
Contributors to earlier versions of Q-Chem not listed above:
|
||||||
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
||||||
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
||||||
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
||||||
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
||||||
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
||||||
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
||||||
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
||||||
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
||||||
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
||||||
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
||||||
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
||||||
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
||||||
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
||||||
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
||||||
|
|
||||||
|
Please cite Q-Chem as follows:
|
||||||
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
||||||
|
DOI: 10.1080/00268976.2014.952696
|
||||||
|
|
||||||
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
||||||
|
|
||||||
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
||||||
|
http://arma.sourceforge.net/
|
||||||
|
|
||||||
|
Q-Chem begins on Thu Jan 28 13:58:53 2021
|
||||||
|
|
||||||
|
Host:
|
||||||
|
0
|
||||||
|
|
||||||
|
Scratch files written to /mnt/beegfs/tmpdir/qchem31785//
|
||||||
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
||||||
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
||||||
|
MEM_TOTAL 5000
|
||||||
|
NAlpha2: 30
|
||||||
|
NElect 28
|
||||||
|
Mult 3
|
||||||
|
|
||||||
|
Checking the input file for inconsistencies... ...done.
|
||||||
|
|
||||||
|
--------------------------------------------------------------
|
||||||
|
User input:
|
||||||
|
--------------------------------------------------------------
|
||||||
|
$comment
|
||||||
|
SF-CAM-B3LYP
|
||||||
|
$end
|
||||||
|
|
||||||
|
$molecule
|
||||||
|
0 3
|
||||||
|
C -1.47868321 -1.27004715 0.00000000
|
||||||
|
C 1.47868321 -1.27004715 0.00000000
|
||||||
|
C -1.47868321 1.27004715 0.00000000
|
||||||
|
C 1.47868321 1.27004715 0.00000000
|
||||||
|
H -2.91448237 -2.70994518 -0.00000000
|
||||||
|
H 2.91448237 -2.70994518 0.00000000
|
||||||
|
H -2.91448237 2.70994518 0.00000000
|
||||||
|
H 2.91448237 2.70994518 -0.00000000
|
||||||
|
$end
|
||||||
|
|
||||||
|
$rem
|
||||||
|
JOBTYPE = sp
|
||||||
|
METHOD = CAM-B3LYP
|
||||||
|
BASIS = aug-cc-pVQZ
|
||||||
|
SCF_CONVERGENCE = 9
|
||||||
|
THRESH = 12
|
||||||
|
MAX_SCF_CYCLES = 100
|
||||||
|
MAX_CIS_CYCLES = 100
|
||||||
|
SPIN_FLIP = TRUE
|
||||||
|
UNRESTRICTED = TRUE
|
||||||
|
CIS_N_ROOTS = 10
|
||||||
|
CIS_SINGLETS = TRUE
|
||||||
|
CIS_TRIPLETS = TRUE
|
||||||
|
SCF_GUESS = CORE
|
||||||
|
RPA = FALSE
|
||||||
|
$end
|
||||||
|
--------------------------------------------------------------
|
||||||
|
----------------------------------------------------------------
|
||||||
|
Standard Nuclear Orientation (Angstroms)
|
||||||
|
I Atom X Y Z
|
||||||
|
----------------------------------------------------------------
|
||||||
|
1 C 1.4786832100 1.2700471500 -0.0000000000
|
||||||
|
2 C -1.4786832100 1.2700471500 0.0000000000
|
||||||
|
3 C 1.4786832100 -1.2700471500 -0.0000000000
|
||||||
|
4 C -1.4786832100 -1.2700471500 0.0000000000
|
||||||
|
5 H 2.9144823700 2.7099451800 -0.0000000000
|
||||||
|
6 H -2.9144823700 2.7099451800 0.0000000000
|
||||||
|
7 H 2.9144823700 -2.7099451800 -0.0000000000
|
||||||
|
8 H -2.9144823700 -2.7099451800 0.0000000000
|
||||||
|
----------------------------------------------------------------
|
||||||
|
Molecular Point Group D2h NOp = 8
|
||||||
|
Largest Abelian Subgroup D2h NOp = 8
|
||||||
|
Nuclear Repulsion Energy = 52.30311973 hartrees
|
||||||
|
There are 15 alpha and 13 beta electrons
|
||||||
|
Requested basis set is aug-cc-pVQZ
|
||||||
|
There are 136 shells and 504 basis functions
|
||||||
|
|
||||||
|
Total QAlloc Memory Limit 5000 MB
|
||||||
|
Mega-Array Size 188 MB
|
||||||
|
MEM_STATIC part 192 MB
|
||||||
|
|
||||||
|
Distance Matrix (Angstroms)
|
||||||
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||||
|
C ( 2) 2.957366
|
||||||
|
C ( 3) 2.540094 3.898473
|
||||||
|
C ( 4) 3.898473 2.540094 2.957366
|
||||||
|
H ( 5) 2.033427 4.623117 4.231059 5.927921
|
||||||
|
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
|
||||||
|
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
|
||||||
|
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
|
||||||
|
H ( 7)
|
||||||
|
H ( 8) 5.828965
|
||||||
|
|
||||||
|
A cutoff of 1.0D-12 yielded 7720 shell pairs
|
||||||
|
There are 105568 function pairs ( 171016 Cartesian)
|
||||||
|
Smallest overlap matrix eigenvalue = 3.74E-05
|
||||||
|
|
||||||
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||||
|
|
||||||
|
Standard Electronic Orientation quadrupole field applied
|
||||||
|
Nucleus-field energy = 0.0000000080 hartrees
|
||||||
|
Guess MOs from core Hamiltonian diagonalization
|
||||||
|
|
||||||
|
-----------------------------------------------------------------------
|
||||||
|
General SCF calculation program by
|
||||||
|
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
|
||||||
|
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
|
||||||
|
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
|
||||||
|
Bang C. Huynh
|
||||||
|
-----------------------------------------------------------------------
|
||||||
|
Exchange: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
|
||||||
|
Correlation: 0.1900 VWN5 + 0.8100 LYP
|
||||||
|
Using SG-1 standard quadrature grid
|
||||||
|
A unrestricted SCF calculation will be
|
||||||
|
performed using DIIS
|
||||||
|
SCF converges when DIIS error is below 1.0e-09
|
||||||
|
---------------------------------------
|
||||||
|
Cycle Energy DIIS error
|
||||||
|
---------------------------------------
|
||||||
|
1 -125.8553427316 1.91e-02
|
||||||
|
2 -129.6801735928 5.26e-03
|
||||||
|
3 -145.4875783591 5.93e-03
|
||||||
|
4 -150.2632443811 3.13e-03
|
||||||
|
5 -152.6962619099 1.26e-03
|
||||||
|
6 -153.3152433276 3.09e-04
|
||||||
|
7 -153.3587085779 1.23e-04
|
||||||
|
8 -153.3757279597 8.18e-05
|
||||||
|
9 -153.3857196038 7.06e-05
|
||||||
|
10 -153.3967043428 5.13e-05
|
||||||
|
11 -153.4042171953 2.23e-05
|
||||||
|
12 -153.4044349719 5.97e-06
|
||||||
|
13 -153.4045037489 1.67e-06
|
||||||
|
14 -153.4045068887 6.87e-07
|
||||||
|
15 -153.4045075264 4.77e-07
|
||||||
|
16 -153.4045077884 3.41e-07
|
||||||
|
17 -153.4045079999 6.32e-08
|
||||||
|
18 -153.4045080067 3.99e-08
|
||||||
|
19 -153.4045080096 1.41e-08
|
||||||
|
20 -153.4045080099 2.87e-09
|
||||||
|
21 -153.4045080100 9.70e-10 Convergence criterion met
|
||||||
|
---------------------------------------
|
||||||
|
SCF time: CPU 1609.16s wall 1611.00s
|
||||||
|
<S^2> = 4.289909747
|
||||||
|
SCF energy in the final basis set = -153.4045080100
|
||||||
|
Total energy in the final basis set = -153.4045080100
|
||||||
|
|
||||||
|
Spin-flip DFT calculation will be performed
|
||||||
|
CIS energy converged when residual is below 10e- 6
|
||||||
|
---------------------------------------------------
|
||||||
|
Iter Rts Conv Rts Left Ttl Dev Max Dev
|
||||||
|
---------------------------------------------------
|
||||||
|
1 0 10 0.002987 0.000374
|
||||||
|
2 0 10 0.001305 0.000211
|
||||||
|
3 0 10 0.000504 0.000085
|
||||||
|
4 0 10 0.000471 0.000284
|
||||||
|
5 1 9 0.001138 0.000738
|
||||||
|
6 1 9 0.000310 0.000233
|
||||||
|
7 4 6 0.000518 0.000401
|
||||||
|
8 6 4 0.000326 0.000271
|
||||||
|
9 8 2 0.000107 0.000090
|
||||||
|
10 8 2 0.000029 0.000021
|
||||||
|
11 8 2 0.000009 0.000006
|
||||||
|
12 9 1 0.000004 0.000001
|
||||||
|
13 10 0 0.000003 0.000001 Roots Converged
|
||||||
|
---------------------------------------------------
|
||||||
|
|
||||||
|
---------------------------------------------------
|
||||||
|
SF-DFT Excitation Energies
|
||||||
|
(The first "excited" state might be the ground state)
|
||||||
|
---------------------------------------------------
|
||||||
|
|
||||||
|
Excited state 1: excitation energy (eV) = 0.4947
|
||||||
|
Total energy for state 1: -153.38632652 au
|
||||||
|
<S**2> : 3.1165
|
||||||
|
D( 10) --> V( 6) amplitude = -0.2559
|
||||||
|
D( 12) --> S( 2) amplitude = -0.3371
|
||||||
|
S( 2) --> S( 1) amplitude = 0.8921 alpha
|
||||||
|
|
||||||
|
Excited state 2: excitation energy (eV) = 0.9143
|
||||||
|
Total energy for state 2: -153.37090983 au
|
||||||
|
<S**2> : 4.0490
|
||||||
|
D( 13) --> V( 6) amplitude = 0.1648
|
||||||
|
S( 1) --> S( 1) amplitude = 0.9732 alpha
|
||||||
|
|
||||||
|
Excited state 3: excitation energy (eV) = 1.1326
|
||||||
|
Total energy for state 3: -153.36288454 au
|
||||||
|
<S**2> : 3.6815
|
||||||
|
D( 9) --> V( 6) amplitude = -0.1659
|
||||||
|
D( 13) --> S( 1) amplitude = 0.9524
|
||||||
|
S( 1) --> V( 6) amplitude = 0.1634 alpha
|
||||||
|
|
||||||
|
Excited state 4: excitation energy (eV) = 1.2153
|
||||||
|
Total energy for state 4: -153.35984649 au
|
||||||
|
<S**2> : 3.0954
|
||||||
|
D( 12) --> S( 1) amplitude = 0.8007
|
||||||
|
S( 2) --> S( 2) amplitude = -0.5758 alpha
|
||||||
|
|
||||||
|
Excited state 5: excitation energy (eV) = 1.3062
|
||||||
|
Total energy for state 5: -153.35650563 au
|
||||||
|
<S**2> : 2.4459
|
||||||
|
D( 10) --> V( 4) amplitude = -0.3664
|
||||||
|
D( 12) --> V( 7) amplitude = -0.3306
|
||||||
|
S( 2) --> V( 1) amplitude = 0.8484 alpha
|
||||||
|
|
||||||
|
Excited state 6: excitation energy (eV) = 1.4204
|
||||||
|
Total energy for state 6: -153.35230752 au
|
||||||
|
<S**2> : 5.6250
|
||||||
|
D( 10) --> V( 1) amplitude = -0.5872
|
||||||
|
D( 12) --> V( 3) amplitude = 0.5650
|
||||||
|
S( 2) --> V( 4) amplitude = 0.5517 alpha
|
||||||
|
|
||||||
|
Excited state 7: excitation energy (eV) = 1.4702
|
||||||
|
Total energy for state 7: -153.35047887 au
|
||||||
|
<S**2> : 2.5212
|
||||||
|
D( 10) --> V( 3) amplitude = -0.4844
|
||||||
|
D( 12) --> V( 1) amplitude = 0.7336
|
||||||
|
S( 2) --> V( 7) amplitude = -0.4357 alpha
|
||||||
|
|
||||||
|
Excited state 8: excitation energy (eV) = 1.7247
|
||||||
|
Total energy for state 8: -153.34112552 au
|
||||||
|
<S**2> : 2.4639
|
||||||
|
D( 10) --> V( 7) amplitude = 0.3936
|
||||||
|
D( 12) --> V( 4) amplitude = 0.4755
|
||||||
|
S( 2) --> V( 3) amplitude = 0.7693 alpha
|
||||||
|
|
||||||
|
Excited state 9: excitation energy (eV) = 1.7945
|
||||||
|
Total energy for state 9: -153.33856212 au
|
||||||
|
<S**2> : 3.9631
|
||||||
|
D( 13) --> V( 2) amplitude = 0.1835
|
||||||
|
S( 1) --> S( 2) amplitude = 0.9598 alpha
|
||||||
|
|
||||||
|
Excited state 10: excitation energy (eV) = 1.7996
|
||||||
|
Total energy for state 10: -153.33837220 au
|
||||||
|
<S**2> : 2.9084
|
||||||
|
D( 10) --> V( 2) amplitude = -0.3640
|
||||||
|
D( 12) --> S( 1) amplitude = 0.5086
|
||||||
|
D( 12) --> V( 5) amplitude = -0.2453
|
||||||
|
S( 2) --> S( 2) amplitude = 0.7050 alpha
|
||||||
|
S( 2) --> V( 8) amplitude = 0.1726 alpha
|
||||||
|
|
||||||
|
---------------------------------------------------
|
||||||
|
SETman timing summary (seconds)
|
||||||
|
CPU time 11052.80s
|
||||||
|
System time 0.00s
|
||||||
|
Wall time 11067.78s
|
||||||
|
|
||||||
|
--------------------------------------------------------------
|
||||||
|
Orbital Energies (a.u.) and Symmetries
|
||||||
|
--------------------------------------------------------------
|
||||||
|
|
||||||
|
Alpha MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634
|
||||||
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||||
|
-0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296
|
||||||
|
3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g
|
||||||
|
-- Virtual --
|
||||||
|
-0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023
|
||||||
|
1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
|
||||||
|
-0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070
|
||||||
|
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
|
||||||
|
0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129
|
||||||
|
7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
|
||||||
|
0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194
|
||||||
|
8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
|
||||||
|
0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246
|
||||||
|
10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au
|
||||||
|
0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270
|
||||||
|
10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u
|
||||||
|
0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349
|
||||||
|
13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g
|
||||||
|
0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419
|
||||||
|
5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
|
||||||
|
0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532
|
||||||
|
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
|
||||||
|
0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586
|
||||||
|
16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
|
||||||
|
0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624
|
||||||
|
18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag
|
||||||
|
0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687
|
||||||
|
9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
|
||||||
|
0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729
|
||||||
|
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u
|
||||||
|
0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770
|
||||||
|
21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u
|
||||||
|
0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827
|
||||||
|
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
|
||||||
|
0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893
|
||||||
|
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
|
||||||
|
0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981
|
||||||
|
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
|
||||||
|
1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106
|
||||||
|
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
|
||||||
|
1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219
|
||||||
|
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
|
||||||
|
1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379
|
||||||
|
30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u
|
||||||
|
1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486
|
||||||
|
15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au
|
||||||
|
1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549
|
||||||
|
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
|
||||||
|
1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708
|
||||||
|
32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u
|
||||||
|
1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842
|
||||||
|
17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
|
||||||
|
1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883
|
||||||
|
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u
|
||||||
|
1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938
|
||||||
|
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
|
||||||
|
1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012
|
||||||
|
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
|
||||||
|
2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099
|
||||||
|
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
|
||||||
|
2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153
|
||||||
|
20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u
|
||||||
|
2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197
|
||||||
|
23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u
|
||||||
|
2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252
|
||||||
|
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
|
||||||
|
2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309
|
||||||
|
44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag
|
||||||
|
2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381
|
||||||
|
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
|
||||||
|
2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448
|
||||||
|
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
|
||||||
|
2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509
|
||||||
|
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
|
||||||
|
2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668
|
||||||
|
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
|
||||||
|
2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765
|
||||||
|
29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g
|
||||||
|
2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944
|
||||||
|
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
|
||||||
|
2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087
|
||||||
|
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g
|
||||||
|
3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357
|
||||||
|
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
|
||||||
|
3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392
|
||||||
|
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
|
||||||
|
5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666
|
||||||
|
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
|
||||||
|
5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750
|
||||||
|
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
|
||||||
|
5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815
|
||||||
|
34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u
|
||||||
|
5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896
|
||||||
|
60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g
|
||||||
|
5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016
|
||||||
|
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
|
||||||
|
6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135
|
||||||
|
61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u
|
||||||
|
6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192
|
||||||
|
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g
|
||||||
|
6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247
|
||||||
|
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
|
||||||
|
6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310
|
||||||
|
40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
|
||||||
|
6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408
|
||||||
|
65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u
|
||||||
|
6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426
|
||||||
|
68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g
|
||||||
|
6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507
|
||||||
|
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u
|
||||||
|
6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599
|
||||||
|
42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
|
||||||
|
6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717
|
||||||
|
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g
|
||||||
|
6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017
|
||||||
|
72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
|
||||||
|
7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946
|
||||||
|
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
|
||||||
|
7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241
|
||||||
|
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
|
||||||
|
8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392
|
||||||
|
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
|
||||||
|
8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511
|
||||||
|
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
|
||||||
|
8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494
|
||||||
|
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
|
||||||
|
20.605
|
||||||
|
80 B1g
|
||||||
|
|
||||||
|
Beta MOs, Unrestricted
|
||||||
|
-- Occupied --
|
||||||
|
-10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565
|
||||||
|
1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||||||
|
-0.397 -0.387 -0.376 -0.361 -0.267
|
||||||
|
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
|
||||||
|
-- Virtual --
|
||||||
|
-0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027
|
||||||
|
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g
|
||||||
|
-0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067
|
||||||
|
1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
|
||||||
|
0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110
|
||||||
|
2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
|
||||||
|
0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186
|
||||||
|
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
|
||||||
|
0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235
|
||||||
|
3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u
|
||||||
|
0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262
|
||||||
|
11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g
|
||||||
|
0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351
|
||||||
|
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u
|
||||||
|
0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408
|
||||||
|
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
|
||||||
|
0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503
|
||||||
|
14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g
|
||||||
|
0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582
|
||||||
|
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au
|
||||||
|
0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621
|
||||||
|
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g
|
||||||
|
0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672
|
||||||
|
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
|
||||||
|
0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716
|
||||||
|
22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g
|
||||||
|
0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761
|
||||||
|
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g
|
||||||
|
0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820
|
||||||
|
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u
|
||||||
|
0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887
|
||||||
|
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
|
||||||
|
0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963
|
||||||
|
22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u
|
||||||
|
0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049
|
||||||
|
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g
|
||||||
|
1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204
|
||||||
|
27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag
|
||||||
|
1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370
|
||||||
|
27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u
|
||||||
|
1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479
|
||||||
|
14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u
|
||||||
|
1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541
|
||||||
|
30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u
|
||||||
|
1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636
|
||||||
|
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u
|
||||||
|
1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817
|
||||||
|
17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u
|
||||||
|
1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875
|
||||||
|
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u
|
||||||
|
1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933
|
||||||
|
36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u
|
||||||
|
1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000
|
||||||
|
38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g
|
||||||
|
2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104
|
||||||
|
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
|
||||||
|
2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156
|
||||||
|
21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g
|
||||||
|
2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193
|
||||||
|
24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u
|
||||||
|
2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248
|
||||||
|
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u
|
||||||
|
2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303
|
||||||
|
40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u
|
||||||
|
2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353
|
||||||
|
47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u
|
||||||
|
2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422
|
||||||
|
25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u
|
||||||
|
2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495
|
||||||
|
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u
|
||||||
|
2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578
|
||||||
|
47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g
|
||||||
|
2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720
|
||||||
|
28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au
|
||||||
|
2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904
|
||||||
|
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g
|
||||||
|
2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089
|
||||||
|
52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u
|
||||||
|
3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232
|
||||||
|
53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u
|
||||||
|
3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404
|
||||||
|
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
|
||||||
|
5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659
|
||||||
|
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
|
||||||
|
5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753
|
||||||
|
32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g
|
||||||
|
5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851
|
||||||
|
58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u
|
||||||
|
5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903
|
||||||
|
33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
|
||||||
|
5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008
|
||||||
|
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
|
||||||
|
6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157
|
||||||
|
61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g
|
||||||
|
6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237
|
||||||
|
62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
|
||||||
|
6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277
|
||||||
|
37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag
|
||||||
|
6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322
|
||||||
|
38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u
|
||||||
|
6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351
|
||||||
|
65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g
|
||||||
|
6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410
|
||||||
|
41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
|
||||||
|
6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461
|
||||||
|
67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
|
||||||
|
6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533
|
||||||
|
67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g
|
||||||
|
6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667
|
||||||
|
70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
|
||||||
|
6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985
|
||||||
|
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
|
||||||
|
7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744
|
||||||
|
73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
|
||||||
|
7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114
|
||||||
|
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
|
||||||
|
8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210
|
||||||
|
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
|
||||||
|
8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371
|
||||||
|
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
|
||||||
|
8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241
|
||||||
|
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
|
||||||
|
20.368 20.517 20.628
|
||||||
|
80 B2u 80 B3u 80 B1g
|
||||||
|
--------------------------------------------------------------
|
||||||
|
|
||||||
|
Ground-State Mulliken Net Atomic Charges
|
||||||
|
|
||||||
|
Atom Charge (a.u.) Spin (a.u.)
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 C -0.048898 1.210424
|
||||||
|
2 C -0.048898 1.210424
|
||||||
|
3 C -0.048898 1.210424
|
||||||
|
4 C -0.048898 1.210424
|
||||||
|
5 H 0.048898 -0.710424
|
||||||
|
6 H 0.048898 -0.710424
|
||||||
|
7 H 0.048898 -0.710424
|
||||||
|
8 H 0.048898 -0.710424
|
||||||
|
--------------------------------------------------------
|
||||||
|
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 -26.2163 XY 0.0000 YY -27.2843
|
||||||
|
XZ 0.0000 YZ 0.0000 ZZ -32.1712
|
||||||
|
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 -600.9897 XXXY 0.0000 XXYY -139.4722
|
||||||
|
XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000
|
||||||
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||||
|
XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995
|
||||||
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872
|
||||||
|
-----------------------------------------------------------------
|
||||||
|
Archival summary:
|
||||||
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
|
||||||
|
|
||||||
|
Total job time: 12681.83s(wall), 12664.59s(cpu)
|
||||||
|
Thu Jan 28 17:30:15 2021
|
||||||
|
|
||||||
|
*************************************************************
|
||||||
|
* *
|
||||||
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||||
|
* *
|
||||||
|
*************************************************************
|
||||||
|
|
||||||
|
|
||||||
@ -1,11 +1,11 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
#SBATCH --job-name=cbutadiene
|
#SBATCH --job-name=cbutadiene
|
||||||
#SBATCH --nodes=1
|
#SBATCH --nodes=1
|
||||||
#SBATCH -n 4
|
#SBATCH -n 8
|
||||||
#SBATCH -p q-chem
|
#SBATCH -p q-chem
|
||||||
|
|
||||||
#g09 cbutadiene_opt.com
|
#g09 cbutadiene_opt.com
|
||||||
|
|
||||||
qchem AVQZ/CBD_sf_td_pbe0_avqz.inp AVQZ/CBD_sf_td_pbe0_avqz.log
|
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp AVQZ/CBD_sf_td_cam_b3lyp_avqz.log
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
|
|||||||
MAX_CIS_CYCLES = 100
|
MAX_CIS_CYCLES = 100
|
||||||
SPIN_FLIP = TRUE
|
SPIN_FLIP = TRUE
|
||||||
UNRESTRICTED = TRUE
|
UNRESTRICTED = TRUE
|
||||||
CIS_N_ROOTS = 20
|
CIS_N_ROOTS = 10
|
||||||
CIS_SINGLETS = TRUE
|
CIS_SINGLETS = TRUE
|
||||||
CIS_TRIPLETS = TRUE
|
CIS_TRIPLETS = TRUE
|
||||||
RPA = FALSE
|
RPA = FALSE
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
#SBATCH --job-name=cbutadiene
|
#SBATCH --job-name=cbutadiene
|
||||||
#SBATCH --nodes=1
|
#SBATCH --nodes=1
|
||||||
#SBATCH -n 4
|
#SBATCH -n 8
|
||||||
#SBATCH -p q-chem
|
#SBATCH -p q-chem
|
||||||
|
|
||||||
#g09 cbutadiene_opt.com
|
#g09 cbutadiene_opt.com
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user