Running Job 1 of 1 h2_1.70.inp qchem h2_1.70.inp_47720.0 /mnt/beegfs/tmpdir/qchem47720/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.70.inp_47720.0 /mnt/beegfs/tmpdir/qchem47720/ 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 16:33:21 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47720// 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 1.70 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -0.8500000000 2 H 0.0000000000 0.0000000000 0.8500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.31128071 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) 1.700000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.21E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000015 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.2310071009 8.56e-04 2 -0.9353667115 8.76e-03 3 -0.9370563368 8.49e-03 4 -0.9561334115 5.10e-03 5 -0.9735918721 6.51e-04 6 -0.9742744474 3.49e-05 7 -0.9742769383 7.40e-07 8 -0.9742769399 3.83e-07 9 -0.9742769401 3.41e-09 10 -0.9742769401 5.69e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.53s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9742769401 Total energy in the final basis set = -0.9742769401 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 20 0.056660 0.004070 2 0 20 0.003118 0.001180 3 6 14 0.000055 0.000011 4 20 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.6837 Total energy for state 1: -0.87565237 au : 0.0432 S( 1) --> S( 2) amplitude = 0.1865 alpha S( 2) --> S( 1) amplitude = 0.9593 alpha S( 2) --> V( 1) amplitude = 0.1731 alpha Excited state 2: excitation energy (eV) = 5.0981 Total energy for state 2: -0.78692518 au : 1.9636 S( 1) --> S( 1) amplitude = 0.6784 alpha S( 1) --> V( 1) amplitude = 0.1596 alpha S( 2) --> S( 2) amplitude = 0.6726 alpha S( 2) --> V( 2) amplitude = -0.2422 alpha Excited state 3: excitation energy (eV) = 8.5604 Total energy for state 3: -0.65968723 au : 0.1730 S( 1) --> S( 1) amplitude = -0.6924 alpha S( 2) --> S( 2) amplitude = 0.7109 alpha Excited state 4: excitation energy (eV) = 11.2080 Total energy for state 4: -0.56239082 au : 0.2321 S( 1) --> S( 2) amplitude = 0.8795 alpha S( 1) --> V( 2) amplitude = -0.2344 alpha S( 2) --> S( 1) amplitude = -0.2577 alpha S( 2) --> V( 1) amplitude = 0.3045 alpha Excited state 5: excitation energy (eV) = 12.6159 Total energy for state 5: -0.51065200 au : 0.8802 S( 1) --> S( 2) amplitude = -0.3702 alpha S( 2) --> V( 1) amplitude = 0.9136 alpha Excited state 6: excitation energy (eV) = 14.0840 Total energy for state 6: -0.45669775 au : 0.9626 S( 1) --> S( 1) amplitude = 0.2157 alpha S( 1) --> V( 1) amplitude = -0.3629 alpha S( 2) --> S( 2) amplitude = 0.1931 alpha S( 2) --> V( 2) amplitude = 0.8811 alpha Excited state 7: excitation energy (eV) = 16.2680 Total energy for state 7: -0.37643853 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9907 alpha Excited state 8: excitation energy (eV) = 16.2680 Total energy for state 8: -0.37643853 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9907 alpha Excited state 9: excitation energy (eV) = 17.1740 Total energy for state 9: -0.34314447 au : 0.9263 S( 1) --> V( 1) amplitude = 0.9075 alpha S( 2) --> V( 2) amplitude = 0.3934 alpha Excited state 10: excitation energy (eV) = 18.7698 Total energy for state 10: -0.28450008 au : 0.9120 S( 1) --> S( 2) amplitude = 0.2281 alpha S( 1) --> V( 2) amplitude = 0.9054 alpha S( 2) --> V( 1) amplitude = 0.1802 alpha S( 2) --> V( 5) amplitude = -0.2980 alpha Excited state 11: excitation energy (eV) = 19.5641 Total energy for state 11: -0.25530984 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8454 alpha S( 2) --> V( 7) amplitude = 0.5326 alpha Excited state 12: excitation energy (eV) = 19.5641 Total energy for state 12: -0.25530984 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8454 alpha S( 2) --> V( 6) amplitude = -0.5326 alpha Excited state 13: excitation energy (eV) = 19.9359 Total energy for state 13: -0.24164668 au : 0.9483 S( 1) --> V( 2) amplitude = 0.3036 alpha S( 2) --> V( 5) amplitude = 0.9420 alpha Excited state 14: excitation energy (eV) = 22.3441 Total energy for state 14: -0.15314721 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5331 alpha S( 2) --> V( 7) amplitude = 0.8456 alpha Excited state 15: excitation energy (eV) = 22.3441 Total energy for state 15: -0.15314721 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5331 alpha S( 2) --> V( 6) amplitude = 0.8456 alpha Excited state 16: excitation energy (eV) = 23.7765 Total energy for state 16: -0.10050522 au : 0.9840 S( 1) --> V( 5) amplitude = 0.9703 alpha S( 2) --> V( 8) amplitude = -0.2153 alpha Excited state 17: excitation energy (eV) = 25.8616 Total energy for state 17: -0.02388193 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9903 alpha Excited state 18: excitation energy (eV) = 25.8616 Total energy for state 18: -0.02388193 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9903 alpha Excited state 19: excitation energy (eV) = 29.3425 Total energy for state 19: 0.10403951 au : 1.0002 S( 1) --> V( 5) amplitude = 0.2126 alpha S( 2) --> V( 8) amplitude = 0.9725 alpha Excited state 20: excitation energy (eV) = 33.3544 Total energy for state 20: 0.25147428 au : 0.9998 S( 1) --> V( 8) amplitude = 0.9719 alpha S( 2) --> V( 9) amplitude = 0.1964 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.10s System time 0.00s Wall time 1.33s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4623 -0.3073 -- Virtual -- 0.1835 0.2174 0.3285 0.3285 0.4314 0.5111 0.5111 0.7866 1.0249 1.0782 1.4710 1.6398 1.6398 1.7492 1.7492 1.7555 1.7555 1.8533 1.8533 2.0011 2.0060 2.0060 2.2075 2.3887 2.3887 2.8487 2.9107 3.1820 4.2032 4.2032 4.3393 4.3393 4.4215 4.5619 5.6284 5.6284 5.6887 5.7782 5.7782 5.8535 5.8535 5.8681 5.8681 5.9448 5.9448 6.2623 6.2623 6.9762 7.8328 7.8328 7.8402 7.8405 7.9368 7.9371 8.2087 8.2461 8.2461 8.9571 9.3072 9.4546 9.4546 9.4848 9.4848 9.5127 9.7030 9.7150 22.4834 22.9833 -------------------------------------------------------------- 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 -2.6251 XY 0.0000 YY -2.6251 XZ -0.0000 YZ -0.0000 ZZ -3.6275 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 -3.2674 XXXY 0.0000 XXYY -1.0891 XYYY 0.0000 YYYY -3.2674 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.5382 XYZZ 0.0000 YYZZ -3.5382 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.8918 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:242021FriJan2216:33:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.7\\\@ Total job time: 3.16s(wall), 2.74s(cpu) Fri Jan 22 16:33:24 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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