Running Job 1 of 1 h2_1.05.inp qchem h2_1.05.inp_45525.0 /mnt/beegfs/tmpdir/qchem45525/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.05.inp_45525.0 /mnt/beegfs/tmpdir/qchem45525/ 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 Fri Jan 22 16:42:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45525// 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: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS $end $molecule 0 3 H 0 0 0 H 0 0 1.05 $end $rem JOBTYPE = sp METHOD = HF BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.5250000000 2 H 0.0000000000 0.0000000000 0.5250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.50397830 hartrees There are 2 alpha and 0 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 1.050000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 2.24E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.4166999860 1.07e-03 2 26.4523594294 1.74e-01 3 26.4255228981 1.74e-01 4 26.4188424184 1.74e-01 5 26.4212527556 1.74e-01 6 26.4218346425 1.74e-01 7 26.4225431080 1.74e-01 8 26.4231518706 1.74e-01 9 26.4146697517 1.74e-01 10 26.4132054150 1.74e-01 11 26.4117016189 1.74e-01 12 26.4056832184 1.74e-01 13 26.4082212388 1.74e-01 14 26.4329859832 1.74e-01 15 26.4224152526 1.74e-01 16 26.2977692586 1.74e-01 17 -0.8085789534 3.78e-03 18 -0.8841987508 1.00e-03 19 -0.8903577523 9.41e-05 20 -0.8904176966 1.80e-05 21 -0.8904203801 3.74e-06 22 -0.8904205123 4.22e-07 23 -0.8904205141 1.14e-07 24 -0.8904205143 3.58e-08 25 -0.8904205143 2.20e-09 26 -0.8904205143 3.24e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.34s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.8904205143 Total energy in the final basis set = -0.8904205143 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.122468 0.008413 2 0 20 0.009355 0.001052 3 0 20 0.000386 0.000059 4 16 4 0.000009 0.000002 5 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -6.0489 Total energy for state 1: -1.11271310 au : 0.0123 S( 2) --> S( 1) amplitude = 0.9531 alpha S( 2) --> V( 1) amplitude = -0.2396 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.89042052 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6654 alpha S( 1) --> V( 1) amplitude = -0.2256 alpha S( 2) --> S( 2) amplitude = -0.5813 alpha S( 2) --> V( 4) amplitude = -0.3920 alpha Excited state 3: excitation energy (eV) = 5.4170 Total energy for state 3: -0.69135020 au : 0.1824 S( 1) --> S( 1) amplitude = 0.5952 alpha S( 1) --> V( 1) amplitude = -0.2350 alpha S( 2) --> S( 2) amplitude = 0.7581 alpha Excited state 4: excitation energy (eV) = 7.1092 Total energy for state 4: -0.62916339 au : 0.9933 S( 2) --> S( 1) amplitude = 0.2576 alpha S( 2) --> V( 1) amplitude = 0.9538 alpha Excited state 5: excitation energy (eV) = 10.3240 Total energy for state 5: -0.51102007 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9932 alpha Excited state 6: excitation energy (eV) = 10.3240 Total energy for state 6: -0.51102007 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9932 alpha Excited state 7: excitation energy (eV) = 11.4617 Total energy for state 7: -0.46920914 au : 0.8434 S( 1) --> S( 1) amplitude = 0.3188 alpha S( 2) --> S( 2) amplitude = -0.2801 alpha S( 2) --> V( 4) amplitude = 0.8943 alpha Excited state 8: excitation energy (eV) = 13.7853 Total energy for state 8: -0.38381934 au : 0.2051 S( 1) --> S( 2) amplitude = 0.7798 alpha S( 1) --> V( 4) amplitude = 0.4171 alpha S( 2) --> V( 5) amplitude = 0.4301 alpha Excited state 9: excitation energy (eV) = 17.3036 Total energy for state 9: -0.25452581 au : 1.0000 S( 1) --> V( 3) amplitude = -0.4646 alpha S( 2) --> V( 7) amplitude = 0.8816 alpha Excited state 10: excitation energy (eV) = 17.3036 Total energy for state 10: -0.25452581 au : 1.0000 S( 1) --> V( 2) amplitude = 0.4646 alpha S( 2) --> V( 6) amplitude = 0.8816 alpha Excited state 11: excitation energy (eV) = 18.2377 Total energy for state 11: -0.22019819 au : 0.8207 S( 1) --> S( 2) amplitude = -0.4114 alpha S( 2) --> V( 5) amplitude = 0.8910 alpha Excited state 12: excitation energy (eV) = 18.5825 Total energy for state 12: -0.20752748 au : 0.9998 S( 1) --> S( 1) amplitude = 0.3125 alpha S( 1) --> V( 1) amplitude = 0.9164 alpha Excited state 13: excitation energy (eV) = 21.8448 Total energy for state 13: -0.08763904 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8795 alpha S( 2) --> V( 7) amplitude = 0.4681 alpha Excited state 14: excitation energy (eV) = 21.8448 Total energy for state 14: -0.08763904 au : 1.0000 S( 1) --> V( 2) amplitude = 0.8795 alpha S( 2) --> V( 6) amplitude = -0.4681 alpha Excited state 15: excitation energy (eV) = 22.5103 Total energy for state 15: -0.06318351 au : 0.9812 S( 1) --> S( 2) amplitude = -0.4592 alpha S( 1) --> V( 4) amplitude = 0.8486 alpha S( 1) --> V( 10) amplitude = 0.1506 alpha Excited state 16: excitation energy (eV) = 26.1731 Total energy for state 16: 0.07142481 au : 0.9890 S( 1) --> V( 5) amplitude = -0.4666 alpha S( 2) --> V( 8) amplitude = 0.8682 alpha Excited state 17: excitation energy (eV) = 28.0695 Total energy for state 17: 0.14111492 au : 0.9928 S( 1) --> V( 4) amplitude = -0.1547 alpha S( 2) --> V( 9) amplitude = 0.9753 alpha Excited state 18: excitation energy (eV) = 29.8964 Total energy for state 18: 0.20825206 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9905 alpha Excited state 19: excitation energy (eV) = 29.8964 Total energy for state 19: 0.20825206 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9905 alpha Excited state 20: excitation energy (eV) = 30.3601 Total energy for state 20: 0.22529341 au : 0.9941 S( 1) --> V( 5) amplitude = 0.8655 alpha S( 2) --> V( 8) amplitude = 0.4633 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.19s System time 0.00s Wall time 1.64s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7413 -0.2978 -- Virtual -- 0.1888 0.2943 0.3803 0.3803 0.6220 0.6634 0.6634 0.9902 1.0318 1.1874 1.6178 1.6178 1.7989 1.8387 1.8387 2.0188 2.0188 2.1883 2.1883 2.3460 2.3460 2.4117 2.8713 3.0580 3.0580 3.1159 3.1828 4.2290 4.3028 4.3028 4.4555 4.5667 4.5667 5.5726 5.5726 5.7703 5.7703 5.7857 6.2153 6.2153 6.2652 6.2652 7.2666 7.2666 7.3755 8.0063 8.0063 8.1160 8.1160 8.2080 8.2080 8.3645 8.3645 8.6719 8.8954 9.2558 9.2558 9.4282 9.6183 9.6404 9.6404 9.9589 9.9784 9.9784 10.6364 12.7232 22.4454 26.0593 -------------------------------------------------------------- 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 -2.5905 XY -0.0000 YY -2.5905 XZ -0.0000 YZ 0.0000 ZZ -4.9864 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 -3.2999 XXXY 0.0000 XXYY -1.1000 XYYY 0.0000 YYYY -3.2999 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.1581 XYZZ -0.0000 YYZZ -3.1581 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -16.4915 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:112021FriJan2216:42:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.05\\HF=-0.890420514\\@ Total job time: 4.68s(wall), 3.64s(cpu) Fri Jan 22 16:42:11 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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