2021-01-21 18:12:22 +01:00
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2021-01-22 16:55:53 +01:00
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Running Job 1 of 1 h2_2.00.inp
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qchem h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/ 0
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/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/
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2021-01-21 18:12:22 +01:00
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Welcome to Q-Chem
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A Quantum Leap Into The Future Of Chemistry
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Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
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J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
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M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
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Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
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H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
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S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
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K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
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A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
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A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
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S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
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J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
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J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
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P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
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E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
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Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
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D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
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Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
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S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
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E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
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Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
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T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
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S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
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J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
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S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
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T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
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T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
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M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
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J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
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Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
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Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
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W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
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A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
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A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
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T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
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WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
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J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
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P. M. W. Gill, M. Head-Gordon
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Contributors to earlier versions of Q-Chem not listed above:
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R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
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S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
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Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
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R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
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A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
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S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
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R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
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S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
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P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
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C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
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Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
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H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
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D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
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C. F. Williams, Q. Wu, X. Xu, W. Zhang
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Please cite Q-Chem as follows:
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Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
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DOI: 10.1080/00268976.2014.952696
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Q-Chem 5.2.1 for Intel X86 EM64T Linux
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Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
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http://arma.sourceforge.net/
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2021-01-22 16:55:53 +01:00
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Q-Chem begins on Fri Jan 22 16:43:33 2021
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2021-01-21 18:12:22 +01:00
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Host:
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0
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2021-01-22 16:55:53 +01:00
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Scratch files written to /mnt/beegfs/tmpdir/qchem47111//
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2021-01-21 18:12:22 +01:00
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
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Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
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MEM_TOTAL 5000
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NAlpha2: 4
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NElect 2
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Mult 3
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Checking the input file for inconsistencies... ...done.
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--------------------------------------------------------------
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User input:
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--------------------------------------------------------------
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$comment
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SF-CIS
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$end
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$molecule
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0 3
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H 0 0 0
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H 0 0 2.00
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$end
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$rem
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JOBTYPE = sp
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METHOD = HF
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BASIS = CC-PVQZ
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PURECART = 2222
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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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 H 0.0000000000 0.0000000000 -1.0000000000
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2 H 0.0000000000 0.0000000000 1.0000000000
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----------------------------------------------------------------
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Molecular Point Group D*h NOp =***
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Largest Abelian Subgroup D2h NOp = 1
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Nuclear Repulsion Energy = 0.26458861 hartrees
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There are 2 alpha and 0 beta electrons
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Q-Chem warning in module forms1/BasisType.C, line 1983:
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You are not using the predefined 5D/6D in this basis set.
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Requested basis set is cc-pVQZ
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There are 20 shells and 70 basis functions
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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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H ( 1)
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H ( 2) 2.000000
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A cutoff of 1.0D-12 yielded 210 shell pairs
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There are 2653 function pairs
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Smallest overlap matrix eigenvalue = 1.50E-03
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Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
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Standard Electronic Orientation quadrupole field applied
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Nucleus-field energy = -0.0000000021 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 0.090382 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 0.1980763779 8.58e-04
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2 24.8862635472 2.04e-01
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3 24.8234800714 2.04e-01
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4 24.8253249244 2.04e-01
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5 24.8195954083 2.04e-01
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6 24.8197609751 2.04e-01
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7 24.8203261618 2.04e-01
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8 24.8202573104 2.04e-01
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9 24.8138256834 2.04e-01
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10 24.8104268289 2.04e-01
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11 24.8221240229 2.04e-01
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12 24.8030626393 2.04e-01
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13 24.8095241622 2.04e-01
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14 24.8095025913 2.04e-01
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15 24.8128354161 2.04e-01
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16 24.8140251672 2.04e-01
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17 -0.9675481494 2.35e-03
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18 -0.9883052368 4.86e-04
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19 -0.9895702388 6.38e-05
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20 -0.9895953674 6.76e-06
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21 -0.9895957669 1.49e-06
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22 -0.9895957859 1.10e-07
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23 -0.9895957860 2.01e-08
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24 -0.9895957860 4.34e-09
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25 -0.9895957860 2.02e-10 Convergence criterion met
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---------------------------------------
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2021-01-22 16:55:53 +01:00
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SCF time: CPU 2.26s wall 2.00s
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2021-01-21 18:12:22 +01:00
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<S^2> = 2.000000000
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SCF energy in the final basis set = -0.9895957860
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Total energy in the final basis set = -0.9895957860
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Spin-flip UCIS calculation will be performed
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CIS energy converged when residual is below 10e- 6
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---------------------------------------------------
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Iter Rts Conv Rts Left Ttl Dev Max Dev
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---------------------------------------------------
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1 0 20 0.109403 0.008445
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2 0 20 0.009378 0.001765
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3 0 20 0.000383 0.000041
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4 16 4 0.000006 0.000001
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5 20 0 0.000002 0.000000 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-CIS Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -0.7264
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Total energy for state 1: -1.01628871 au
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<S**2> : 0.0025
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S( 1) --> S( 2) amplitude = -0.3972 alpha
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S( 1) --> V( 2) amplitude = -0.2677 alpha
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S( 2) --> S( 1) amplitude = 0.8138 alpha
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S( 2) --> V( 1) amplitude = -0.3017 alpha
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Excited state 2: excitation energy (eV) = -0.0000
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Total energy for state 2: -0.98959579 au
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<S**2> : 2.0000
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S( 1) --> S( 1) amplitude = 0.6455 alpha
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S( 1) --> V( 1) amplitude = -0.2691 alpha
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S( 2) --> S( 2) amplitude = -0.6030 alpha
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S( 2) --> V( 2) amplitude = -0.3597 alpha
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Excited state 3: excitation energy (eV) = 8.5670
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Total energy for state 3: -0.67476326 au
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<S**2> : 0.1631
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S( 1) --> S( 1) amplitude = 0.6674 alpha
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S( 1) --> V( 5) amplitude = 0.1587 alpha
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S( 2) --> S( 2) amplitude = 0.7073 alpha
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Excited state 4: excitation energy (eV) = 9.4707
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Total energy for state 4: -0.64155471 au
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<S**2> : 0.2268
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S( 1) --> S( 2) amplitude = 0.7277 alpha
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S( 1) --> V( 2) amplitude = 0.3009 alpha
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S( 2) --> S( 1) amplitude = 0.5469 alpha
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S( 2) --> V( 1) amplitude = 0.1709 alpha
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S( 2) --> V( 5) amplitude = 0.2091 alpha
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Excited state 5: excitation energy (eV) = 12.1952
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Total energy for state 5: -0.54142920 au
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<S**2> : 0.9371
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S( 1) --> S( 2) amplitude = -0.4199 alpha
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S( 1) --> V( 2) amplitude = 0.2669 alpha
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S( 2) --> S( 1) amplitude = 0.1928 alpha
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S( 2) --> V( 1) amplitude = 0.8219 alpha
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Excited state 6: excitation energy (eV) = 12.6376
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Total energy for state 6: -0.52517339 au
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<S**2> : 0.9737
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S( 1) --> S( 1) amplitude = 0.3412 alpha
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S( 1) --> V( 1) amplitude = 0.4854 alpha
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|
|
|
S( 2) --> S( 2) amplitude = -0.3137 alpha
|
|
|
|
|
S( 2) --> V( 2) amplitude = 0.7214 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 7: excitation energy (eV) = 14.9319
|
|
|
|
|
Total energy for state 7: -0.44085819 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 7) amplitude = 0.3346 alpha
|
|
|
|
|
S( 2) --> V( 4) amplitude = 0.9393 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 8: excitation energy (eV) = 14.9319
|
|
|
|
|
Total energy for state 8: -0.44085819 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 6) amplitude = -0.3346 alpha
|
|
|
|
|
S( 2) --> V( 3) amplitude = 0.9393 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 9: excitation energy (eV) = 16.4044
|
|
|
|
|
Total energy for state 9: -0.38674438 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 4) amplitude = 0.7776 alpha
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.6227 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 10: excitation energy (eV) = 16.4044
|
|
|
|
|
Total energy for state 10: -0.38674438 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 3) amplitude = 0.7776 alpha
|
|
|
|
|
S( 2) --> V( 6) amplitude = -0.6227 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 11: excitation energy (eV) = 17.1697
|
|
|
|
|
Total energy for state 11: -0.35862192 au
|
|
|
|
|
<S**2> : 0.9689
|
|
|
|
|
S( 1) --> S( 2) amplitude = -0.3268 alpha
|
|
|
|
|
S( 1) --> V( 2) amplitude = 0.2463 alpha
|
|
|
|
|
S( 1) --> V( 8) amplitude = 0.1675 alpha
|
|
|
|
|
S( 2) --> V( 5) amplitude = 0.8869 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 12: excitation energy (eV) = 17.3105
|
|
|
|
|
Total energy for state 12: -0.35344551 au
|
|
|
|
|
<S**2> : 0.9592
|
|
|
|
|
S( 1) --> V( 1) amplitude = 0.7753 alpha
|
|
|
|
|
S( 1) --> V( 5) amplitude = -0.2580 alpha
|
|
|
|
|
S( 2) --> V( 2) amplitude = -0.5321 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 13: excitation energy (eV) = 18.3073
|
|
|
|
|
Total energy for state 13: -0.31681583 au
|
|
|
|
|
<S**2> : 0.8805
|
|
|
|
|
S( 1) --> S( 2) amplitude = -0.1696 alpha
|
|
|
|
|
S( 1) --> V( 2) amplitude = 0.8163 alpha
|
|
|
|
|
S( 2) --> V( 1) amplitude = -0.4307 alpha
|
|
|
|
|
S( 2) --> V( 5) amplitude = -0.3042 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 14: excitation energy (eV) = 19.7945
|
|
|
|
|
Total energy for state 14: -0.26216192 au
|
|
|
|
|
<S**2> : 0.9191
|
|
|
|
|
S( 1) --> V( 1) amplitude = 0.2352 alpha
|
|
|
|
|
S( 1) --> V( 5) amplitude = 0.8818 alpha
|
|
|
|
|
S( 2) --> V( 2) amplitude = -0.1698 alpha
|
|
|
|
|
S( 2) --> V( 8) amplitude = 0.3367 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 15: excitation energy (eV) = 22.2769
|
|
|
|
|
Total energy for state 15: -0.17093453 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 4) amplitude = -0.6259 alpha
|
|
|
|
|
S( 2) --> V( 7) amplitude = 0.7785 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 16: excitation energy (eV) = 22.2769
|
|
|
|
|
Total energy for state 16: -0.17093453 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 3) amplitude = 0.6259 alpha
|
|
|
|
|
S( 2) --> V( 6) amplitude = 0.7785 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 17: excitation energy (eV) = 24.0159
|
|
|
|
|
Total energy for state 17: -0.10702899 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 7) amplitude = 0.9382 alpha
|
|
|
|
|
S( 2) --> V( 4) amplitude = -0.3388 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 18: excitation energy (eV) = 24.0159
|
|
|
|
|
Total energy for state 18: -0.10702899 au
|
|
|
|
|
<S**2> : 1.0000
|
|
|
|
|
S( 1) --> V( 6) amplitude = 0.9382 alpha
|
|
|
|
|
S( 2) --> V( 3) amplitude = 0.3388 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 19: excitation energy (eV) = 27.5093
|
|
|
|
|
Total energy for state 19: 0.02135125 au
|
|
|
|
|
<S**2> : 0.9975
|
|
|
|
|
S( 1) --> V( 5) amplitude = -0.3276 alpha
|
|
|
|
|
S( 2) --> V( 8) amplitude = 0.9204 alpha
|
|
|
|
|
|
|
|
|
|
Excited state 20: excitation energy (eV) = 30.1306
|
|
|
|
|
Total energy for state 20: 0.11768285 au
|
|
|
|
|
<S**2> : 0.9970
|
|
|
|
|
S( 1) --> V( 8) amplitude = 0.9264 alpha
|
|
|
|
|
S( 2) --> V( 5) amplitude = -0.1833 alpha
|
|
|
|
|
S( 2) --> V( 9) amplitude = 0.2651 alpha
|
|
|
|
|
|
|
|
|
|
---------------------------------------------------
|
|
|
|
|
SETman timing summary (seconds)
|
2021-01-22 16:55:53 +01:00
|
|
|
CPU time 1.19s
|
2021-01-21 18:12:22 +01:00
|
|
|
System time 0.00s
|
2021-01-22 16:55:53 +01:00
|
|
|
Wall time 2.18s
|
2021-01-21 18:12:22 +01:00
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Orbital Energies (a.u.)
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Alpha MOs
|
|
|
|
|
-- Occupied --
|
|
|
|
|
-0.5581 -0.4451
|
|
|
|
|
-- Virtual --
|
|
|
|
|
0.2386 0.2594 0.4139 0.4139 0.4576 0.5609 0.5609 0.8146
|
|
|
|
|
1.1143 1.1767 1.6252 1.8069 1.8069 1.8537 1.8537 1.9119
|
|
|
|
|
1.9119 1.9949 2.0373 2.0373 2.0974 2.0974 2.1453 2.3266
|
|
|
|
|
2.3266 2.9107 3.0389 3.1017 4.3293 4.3932 4.3932 4.4944
|
|
|
|
|
4.4944 4.7617 5.9985 5.9985 6.0245 6.0443 6.0443 6.0555
|
|
|
|
|
6.0555 6.0568 6.0568 6.0661 6.0661 6.1314 6.1314 6.3425
|
|
|
|
|
8.0285 8.0285 8.1038 8.1038 8.1306 8.1446 8.1446 8.3080
|
|
|
|
|
8.3080 8.8427 9.6069 9.6747 9.6814 9.6814 9.7382 9.7382
|
|
|
|
|
9.7829 9.9491 22.3062 23.0842
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 H 0.000000 1.000000
|
|
|
|
|
2 H -0.000000 1.000000
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
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 -2.5968 XY -0.0000 YY -2.5968
|
|
|
|
|
XZ -0.0000 YZ -0.0000 ZZ -3.1856
|
|
|
|
|
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 -3.1277 XXXY -0.0000 XXYY -1.0426
|
|
|
|
|
XYYY -0.0000 YYYY -3.1277 XXXZ -0.0000
|
|
|
|
|
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
|
|
|
|
|
XXZZ -3.9545 XYZZ -0.0000 YYZZ -3.9545
|
|
|
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -21.3398
|
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
|
Archival summary:
|
2021-01-22 16:55:53 +01:00
|
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:382021FriJan2216:43:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2\\HF=-0.989595786\\@
|
2021-01-21 18:12:22 +01:00
|
|
|
|
2021-01-22 16:55:53 +01:00
|
|
|
Total job time: 4.80s(wall), 3.56s(cpu)
|
|
|
|
|
Fri Jan 22 16:43:38 2021
|
2021-01-21 18:12:22 +01:00
|
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
|
* *
|
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
|
* *
|
|
|
|
|
*************************************************************
|
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|
