Running Job 1 of 1 h2_3.60.inp qchem h2_3.60.inp_20046.0 /mnt/beegfs/tmpdir/qchem20046/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.60.inp_20046.0 /mnt/beegfs/tmpdir/qchem20046/ 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 16:35:31 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20046// 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 3.60 $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 -1.8000000000 2 H 0.0000000000 0.0000000000 1.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14699367 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) 3.600000 A cutoff of 1.0D-12 yielded 190 shell pairs There are 2245 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.0809546046 6.99e-04 2 -0.9738266792 7.94e-03 3 -0.9749235138 7.72e-03 4 -0.9955706410 1.55e-03 5 -0.9971823378 4.69e-05 6 -0.9971827223 2.67e-05 7 -0.9971832468 1.74e-06 8 -0.9971832485 2.83e-08 9 -0.9971832485 2.05e-09 10 -0.9971832485 2.60e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.21s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9971832485 Total energy in the final basis set = -0.9971832485 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.043915 0.004338 2 0 20 0.001391 0.000140 3 10 10 0.000024 0.000003 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8654 Total energy for state 1: -0.81838152 au : 0.0373 S( 1) --> S( 2) amplitude = 0.6172 alpha S( 1) --> V( 2) amplitude = -0.1715 alpha S( 2) --> S( 1) amplitude = 0.7383 alpha S( 2) --> V( 1) amplitude = -0.2040 alpha Excited state 2: excitation energy (eV) = 4.8944 Total energy for state 2: -0.81731790 au : 1.9623 S( 1) --> S( 1) amplitude = 0.7014 alpha S( 1) --> V( 1) amplitude = -0.1991 alpha S( 2) --> S( 2) amplitude = 0.6585 alpha S( 2) --> V( 2) amplitude = -0.1781 alpha Excited state 3: excitation energy (eV) = 9.6903 Total energy for state 3: -0.64107278 au : 0.2138 S( 1) --> S( 1) amplitude = -0.6974 alpha S( 2) --> S( 2) amplitude = 0.7115 alpha Excited state 4: excitation energy (eV) = 9.7290 Total energy for state 4: -0.63964855 au : 0.2086 S( 1) --> S( 2) amplitude = 0.7445 alpha S( 2) --> S( 1) amplitude = -0.6590 alpha Excited state 5: excitation energy (eV) = 14.5054 Total energy for state 5: -0.46412118 au : 0.9489 S( 1) --> S( 2) amplitude = 0.2525 alpha S( 1) --> V( 2) amplitude = 0.5729 alpha S( 2) --> V( 1) amplitude = 0.7581 alpha Excited state 6: excitation energy (eV) = 14.5421 Total energy for state 6: -0.46277049 au : 1.0189 S( 1) --> V( 1) amplitude = 0.7114 alpha S( 2) --> S( 2) amplitude = 0.2428 alpha S( 2) --> V( 2) amplitude = 0.6325 alpha Excited state 7: excitation energy (eV) = 17.6223 Total energy for state 7: -0.34957439 au : 0.8488 S( 1) --> V( 1) amplitude = -0.6238 alpha S( 1) --> V( 3) amplitude = 0.3133 alpha S( 2) --> V( 2) amplitude = 0.6834 alpha S( 2) --> V( 8) amplitude = -0.2121 alpha Excited state 8: excitation energy (eV) = 17.6378 Total energy for state 8: -0.34900735 au : 0.8597 S( 1) --> V( 2) amplitude = 0.7172 alpha S( 1) --> V( 8) amplitude = -0.2095 alpha S( 2) --> V( 1) amplitude = -0.5624 alpha S( 2) --> V( 3) amplitude = 0.3530 alpha Excited state 9: excitation energy (eV) = 19.2644 Total energy for state 9: -0.28922839 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6619 alpha S( 2) --> V( 4) amplitude = 0.7484 alpha Excited state 10: excitation energy (eV) = 19.2644 Total energy for state 10: -0.28922839 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6619 alpha S( 2) --> V( 5) amplitude = 0.7484 alpha Excited state 11: excitation energy (eV) = 19.2791 Total energy for state 11: -0.28868986 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7029 alpha S( 2) --> V( 6) amplitude = 0.7101 alpha Excited state 12: excitation energy (eV) = 19.2791 Total energy for state 12: -0.28868986 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7029 alpha S( 2) --> V( 7) amplitude = 0.7101 alpha Excited state 13: excitation energy (eV) = 19.8854 Total energy for state 13: -0.26640762 au : 0.9652 S( 1) --> V( 2) amplitude = -0.3453 alpha S( 1) --> V( 8) amplitude = -0.3904 alpha S( 2) --> V( 1) amplitude = 0.2229 alpha S( 2) --> V( 3) amplitude = 0.8224 alpha Excited state 14: excitation energy (eV) = 19.9913 Total energy for state 14: -0.26251686 au : 0.9690 S( 1) --> V( 1) amplitude = 0.2242 alpha S( 1) --> V( 3) amplitude = 0.8133 alpha S( 2) --> V( 2) amplitude = -0.3060 alpha S( 2) --> V( 8) amplitude = -0.4384 alpha Excited state 15: excitation energy (eV) = 23.3057 Total energy for state 15: -0.14071396 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7107 alpha S( 2) --> V( 6) amplitude = -0.7035 alpha Excited state 16: excitation energy (eV) = 23.3057 Total energy for state 16: -0.14071396 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7107 alpha S( 2) --> V( 7) amplitude = -0.7035 alpha Excited state 17: excitation energy (eV) = 23.3213 Total energy for state 17: -0.14014300 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7489 alpha S( 2) --> V( 4) amplitude = -0.6626 alpha Excited state 18: excitation energy (eV) = 23.3213 Total energy for state 18: -0.14014300 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7489 alpha S( 2) --> V( 5) amplitude = -0.6626 alpha Excited state 19: excitation energy (eV) = 23.8039 Total energy for state 19: -0.12240730 au : 0.9977 S( 1) --> V( 3) amplitude = 0.4823 alpha S( 2) --> V( 8) amplitude = 0.8707 alpha Excited state 20: excitation energy (eV) = 23.9468 Total energy for state 20: -0.11715418 au : 0.9967 S( 1) --> V( 8) amplitude = 0.8936 alpha S( 2) --> V( 3) amplitude = 0.4385 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.77s System time 0.00s Wall time 1.21s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3892 -0.3800 -- Virtual -- 0.1784 0.2172 0.3765 0.3989 0.3989 0.4067 0.4067 0.4615 1.0267 1.0327 1.6511 1.6962 1.6962 1.7097 1.7097 1.7860 1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9336 1.9336 1.9345 1.9411 2.8821 2.8961 4.2127 4.2575 4.2575 4.2715 4.2715 4.3527 5.8649 5.8650 5.8651 5.8651 5.8651 5.8651 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8856 7.8856 7.8858 7.8875 9.3260 9.3335 9.4304 9.4527 9.4527 9.4597 9.4597 9.5012 22.1024 22.2808 -------------------------------------------------------------- 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 -2.7579 XY 0.0000 YY -2.7579 XZ -0.0000 YZ -0.0000 ZZ -2.7826 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 -3.5928 XXXY 0.0000 XXYY -1.1976 XYYY 0.0000 YYYY -3.5928 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -10.1469 XYZZ 0.0000 YYZZ -10.1469 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -57.4030 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:342021FriJan2216:35:342021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.6\\\@ Total job time: 2.96s(wall), 2.09s(cpu) Fri Jan 22 16:35:34 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************