Running Job 1 of 1 h2_0.80.inp qchem h2_0.80.inp_14773.0 /mnt/beegfs/tmpdir/qchem14773/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.80.inp_14773.0 /mnt/beegfs/tmpdir/qchem14773/ 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 16:25:24 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem14773// 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-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 0.80 $end $rem JOBTYPE = sp METHOD = BLYP 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 -0.4000000000 2 H 0.0000000000 0.0000000000 0.4000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.66147151 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) 0.800000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.57E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 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 ----------------------------------------------------------------------- Exchange: B88 Correlation: 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 0.5420668312 1.01e-03 2 -0.7236125486 3.77e-03 3 -0.7143948095 4.00e-03 4 -0.7585224805 2.81e-03 5 -0.7947464053 1.46e-03 6 -0.8095494285 9.13e-05 7 -0.8096100240 2.84e-06 8 -0.8096100831 2.22e-07 9 -0.8096100835 7.17e-09 10 -0.8096100835 7.44e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.17s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.8096100835 Total energy in the final basis set = -0.8096100835 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.0433 Total energy for state 1: -0.84794993 au : 0.0812 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 6.5769 Total energy for state 2: -0.56791442 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 8.3995 Total energy for state 3: -0.50093532 au : 0.9338 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 12.2940 Total energy for state 4: -0.35781429 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 13.9455 Total energy for state 5: -0.29712206 au : 1.0000 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 13.9455 Total energy for state 6: -0.29712206 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 15.7038 Total energy for state 7: -0.23250646 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 19.9141 Total energy for state 8: -0.07777877 au : 0.1985 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 21.7367 Total energy for state 9: -0.01079967 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 22.3214 Total energy for state 10: 0.01068794 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 22.3214 Total energy for state 11: 0.01068794 au : 1.0000 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 22.4862 Total energy for state 12: 0.01674206 au : 0.9999 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 27.2828 Total energy for state 13: 0.19301359 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 27.2828 Total energy for state 14: 0.19301359 au : 1.0000 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 29.0411 Total energy for state 15: 0.25762918 au : 0.8127 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 30.1205 Total energy for state 16: 0.29729872 au : 0.9864 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 31.1121 Total energy for state 17: 0.33374024 au : 1.0000 S( 2) --> V( 9) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 35.6587 Total energy for state 18: 0.50082358 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 35.6587 Total energy for state 19: 0.50082358 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 35.8235 Total energy for state 20: 0.50687771 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.02s System time 0.00s Wall time 0.10s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5708 -0.0807 -- Virtual -- 0.0635 0.2093 0.2093 0.2105 0.4988 0.5192 0.5192 0.7811 0.8421 0.9880 1.3292 1.3292 1.5449 1.5449 1.6492 1.8085 1.8085 2.0801 2.0801 2.1561 2.1561 2.2123 2.4940 2.8060 2.8781 2.8781 3.0109 3.8105 3.8105 3.9670 4.3754 4.3754 4.4853 5.1840 5.1840 5.5108 5.5108 6.1351 6.1351 6.7918 6.7918 6.8976 6.8976 7.0773 7.1214 7.1800 7.1801 7.3824 7.3827 7.7648 7.7648 8.0659 8.2091 8.2093 8.7449 8.7755 9.1255 9.1309 9.1309 9.1761 9.1761 11.2863 11.4310 11.4310 11.8118 14.5003 23.9885 24.9556 -------------------------------------------------------------- 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 -3.0138 XY 0.0000 YY -3.0138 XZ 0.0000 YZ 0.0000 ZZ -6.9688 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 -4.8120 XXXY 0.0000 XXYY -1.6040 XYYY 0.0000 YYYY -4.8120 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -4.7079 XYZZ 0.0000 YYZZ -4.7079 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -24.3536 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:25:262021FriJan2216:25:262021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.8\\\@ Total job time: 1.61s(wall), 1.29s(cpu) Fri Jan 22 16:25:26 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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