Running Job 1 of 1 h2_2,85.inp qchem h2_2,85.inp_38650.0 /mnt/beegfs/tmpdir/qchem38650/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,85.inp_38650.0 /mnt/beegfs/tmpdir/qchem38650/ 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 Dec 3 11:49:05 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38650// 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 2.85 $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 -1.4250000000 2 H 0.0000000000 0.0000000000 1.4250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.18567621 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) 2.850000 A cutoff of 1.0D-12 yielded 202 shell pairs There are 2589 function pairs Smallest overlap matrix eigenvalue = 1.75E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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 0.1260014716 7.88e-04 2 24.8129483361 2.04e-01 3 24.7522668660 2.04e-01 4 24.7564111641 2.04e-01 5 24.7458070734 2.04e-01 6 24.7452362420 2.04e-01 7 24.7489698364 2.04e-01 8 24.7446114418 2.04e-01 9 24.7373629126 2.04e-01 10 24.7717980886 2.04e-01 11 24.7779354950 2.04e-01 12 24.7838495500 2.04e-01 13 24.8522918121 2.03e-01 14 24.8964854448 2.03e-01 15 24.9641933007 2.03e-01 16 25.0534987866 2.03e-01 17 -0.9619751050 2.72e-03 18 -0.9943050184 8.56e-04 19 -0.9988668415 9.17e-05 20 -0.9989467786 1.16e-05 21 -0.9989480075 1.97e-07 22 -0.9989480076 4.27e-08 23 -0.9989480077 6.94e-09 24 -0.9989480077 5.55e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.04s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9989480077 Total energy in the final basis set = -0.9989480077 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.094251 0.008319 2 0 20 0.006547 0.000650 3 2 18 0.000278 0.000033 4 20 0 0.000004 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0642 Total energy for state 1: -1.00130584 au : 0.0002 S( 1) --> S( 2) amplitude = 0.5665 alpha S( 1) --> V( 2) amplitude = 0.2911 alpha S( 2) --> S( 1) amplitude = 0.6907 alpha S( 2) --> V( 1) amplitude = -0.3179 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99894801 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6326 alpha S( 1) --> V( 1) amplitude = -0.3007 alpha S( 2) --> S( 2) amplitude = 0.6287 alpha S( 2) --> V( 2) amplitude = 0.3134 alpha Excited state 3: excitation energy (eV) = 9.8121 Total energy for state 3: -0.63836076 au : 0.2298 S( 1) --> S( 1) amplitude = 0.7334 alpha S( 1) --> V( 3) amplitude = 0.1815 alpha S( 2) --> S( 2) amplitude = -0.6425 alpha Excited state 4: excitation energy (eV) = 9.8712 Total energy for state 4: -0.63618646 au : 0.2663 S( 1) --> S( 2) amplitude = -0.6508 alpha S( 1) --> V( 2) amplitude = -0.1753 alpha S( 2) --> S( 1) amplitude = 0.6981 alpha S( 2) --> V( 3) amplitude = 0.1817 alpha Excited state 5: excitation energy (eV) = 12.9112 Total energy for state 5: -0.52447034 au : 0.9951 S( 1) --> S( 1) amplitude = -0.2295 alpha S( 1) --> V( 1) amplitude = -0.5797 alpha S( 2) --> S( 2) amplitude = -0.3930 alpha S( 2) --> V( 2) amplitude = 0.6505 alpha Excited state 6: excitation energy (eV) = 13.0084 Total energy for state 6: -0.52089897 au : 0.9576 S( 1) --> S( 2) amplitude = 0.4557 alpha S( 1) --> V( 2) amplitude = -0.5354 alpha S( 2) --> S( 1) amplitude = 0.1726 alpha S( 2) --> V( 1) amplitude = 0.6612 alpha Excited state 7: excitation energy (eV) = 16.0029 Total energy for state 7: -0.41085189 au : 0.9110 S( 1) --> S( 2) amplitude = 0.1967 alpha S( 1) --> V( 8) amplitude = -0.3481 alpha S( 2) --> V( 1) amplitude = 0.1639 alpha S( 2) --> V( 3) amplitude = 0.8858 alpha Excited state 8: excitation energy (eV) = 16.1585 Total energy for state 8: -0.40513286 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5943 alpha S( 2) --> V( 4) amplitude = 0.7996 alpha Excited state 9: excitation energy (eV) = 16.1585 Total energy for state 9: -0.40513286 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5943 alpha S( 2) --> V( 5) amplitude = 0.7996 alpha Excited state 10: excitation energy (eV) = 16.3000 Total energy for state 10: -0.39993252 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7245 alpha S( 2) --> V( 6) amplitude = 0.6837 alpha Excited state 11: excitation energy (eV) = 16.3000 Total energy for state 11: -0.39993252 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7245 alpha S( 2) --> V( 7) amplitude = 0.6837 alpha Excited state 12: excitation energy (eV) = 16.5514 Total energy for state 12: -0.39069698 au : 0.9116 S( 1) --> V( 1) amplitude = 0.1912 alpha S( 1) --> V( 3) amplitude = 0.8622 alpha S( 2) --> S( 2) amplitude = 0.1821 alpha S( 2) --> V( 8) amplitude = -0.3983 alpha Excited state 13: excitation energy (eV) = 18.9280 Total energy for state 13: -0.30335714 au : 0.8841 S( 1) --> V( 1) amplitude = 0.7178 alpha S( 1) --> V( 3) amplitude = -0.2224 alpha S( 2) --> V( 2) amplitude = 0.6538 alpha Excited state 14: excitation energy (eV) = 18.9659 Total energy for state 14: -0.30196318 au : 0.8855 S( 1) --> V( 2) amplitude = 0.7439 alpha S( 2) --> V( 1) amplitude = 0.6281 alpha S( 2) --> V( 3) amplitude = -0.2055 alpha Excited state 15: excitation energy (eV) = 23.5890 Total energy for state 15: -0.13206945 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6870 alpha S( 2) --> V( 6) amplitude = 0.7263 alpha Excited state 16: excitation energy (eV) = 23.5890 Total energy for state 16: -0.13206945 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6870 alpha S( 2) --> V( 7) amplitude = 0.7263 alpha Excited state 17: excitation energy (eV) = 23.7602 Total energy for state 17: -0.12577727 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8011 alpha S( 2) --> V( 4) amplitude = -0.5979 alpha Excited state 18: excitation energy (eV) = 23.7602 Total energy for state 18: -0.12577727 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8011 alpha S( 2) --> V( 5) amplitude = -0.5979 alpha Excited state 19: excitation energy (eV) = 25.3544 Total energy for state 19: -0.06719240 au : 0.9923 S( 1) --> V( 3) amplitude = 0.4022 alpha S( 2) --> V( 8) amplitude = 0.9063 alpha Excited state 20: excitation energy (eV) = 26.0250 Total energy for state 20: -0.04254732 au : 0.9924 S( 1) --> V( 8) amplitude = 0.9273 alpha S( 2) --> V( 3) amplitude = 0.3479 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.98s System time 0.00s Wall time 2.20s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5162 -0.4842 -- Virtual -- 0.2409 0.2600 0.3941 0.4540 0.4540 0.5031 0.5031 0.6550 1.0840 1.1622 1.7959 1.7959 1.7967 1.8539 1.8539 1.8818 2.0633 2.0633 2.0680 2.0680 2.0684 2.0690 2.0690 2.0805 2.0805 2.2591 3.0342 3.0995 4.4103 4.4103 4.4573 4.4573 4.4819 4.5383 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0558 6.0558 6.0584 6.0625 8.1086 8.1175 8.1175 8.1216 8.1216 8.1222 8.1222 8.1273 8.1273 8.1791 9.6248 9.6677 9.6919 9.6919 9.7132 9.7132 9.7380 9.7463 22.3343 22.6197 -------------------------------------------------------------- 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 -2.6718 XY 0.0000 YY -2.6718 XZ -0.0000 YZ 0.0000 ZZ -2.7898 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 -3.3165 XXXY 0.0000 XXYY -1.1055 XYYY 0.0000 YYYY -3.3165 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -6.5995 XYZZ 0.0000 YYZZ -6.5995 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.5630 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:122020ThuDec311:49:122020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.85\\HF=-0.998948008\\@ Total job time: 7.37s(wall), 3.15s(cpu) Thu Dec 3 11:49:12 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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