Running Job 1 of 1 h2_3.25.inp qchem h2_3.25.inp_16737.0 /mnt/beegfs/tmpdir/qchem16737/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.25.inp_16737.0 /mnt/beegfs/tmpdir/qchem16737/ 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 16:35:10 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem16737// 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 3.25 $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 -1.6250000000 2 H 0.0000000000 0.0000000000 1.6250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16282376 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) 3.250000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 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 ----------------------------------------------------------------------- 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 0.0954132967 7.14e-04 2 -0.9726155995 7.99e-03 3 -0.9737557731 7.77e-03 4 -0.9948887189 1.72e-03 5 -0.9969112613 3.20e-05 6 -0.9969112225 2.89e-05 7 -0.9969118767 1.74e-06 8 -0.9969118785 3.71e-08 9 -0.9969118785 3.71e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.16s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9969118785 Total energy in the final basis set = -0.9969118785 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 0.045306 0.004379 2 0 20 0.001452 0.000140 3 8 12 0.000026 0.000003 4 20 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8299 Total energy for state 1: -0.81941691 au : 0.0379 S( 1) --> S( 2) amplitude = 0.5802 alpha S( 1) --> V( 2) amplitude = -0.1708 alpha S( 2) --> S( 1) amplitude = 0.7697 alpha S( 2) --> V( 1) amplitude = -0.1982 alpha Excited state 2: excitation energy (eV) = 4.9013 Total energy for state 2: -0.81679325 au : 1.9619 S( 1) --> S( 1) amplitude = 0.7094 alpha S( 1) --> V( 1) amplitude = -0.1918 alpha S( 2) --> S( 2) amplitude = 0.6512 alpha S( 2) --> V( 2) amplitude = -0.1826 alpha Excited state 3: excitation energy (eV) = 9.5314 Total energy for state 3: -0.64664003 au : 0.2057 S( 1) --> S( 1) amplitude = -0.6886 alpha S( 2) --> S( 2) amplitude = 0.7192 alpha Excited state 4: excitation energy (eV) = 9.6221 Total energy for state 4: -0.64330535 au : 0.1993 S( 1) --> S( 2) amplitude = 0.7725 alpha S( 2) --> S( 1) amplitude = -0.6223 alpha Excited state 5: excitation energy (eV) = 14.6132 Total energy for state 5: -0.45988846 au : 0.9551 S( 1) --> S( 2) amplitude = 0.2533 alpha S( 1) --> V( 2) amplitude = 0.5885 alpha S( 2) --> V( 1) amplitude = 0.7475 alpha Excited state 6: excitation energy (eV) = 14.6357 Total energy for state 6: -0.45906023 au : 1.0265 S( 1) --> V( 1) amplitude = 0.6603 alpha S( 2) --> S( 2) amplitude = 0.2367 alpha S( 2) --> V( 2) amplitude = 0.6886 alpha Excited state 7: excitation energy (eV) = 17.5930 Total energy for state 7: -0.35038137 au : 0.8623 S( 1) --> V( 2) amplitude = 0.6666 alpha S( 1) --> V( 8) amplitude = -0.1865 alpha S( 2) --> V( 1) amplitude = -0.5552 alpha S( 2) --> V( 3) amplitude = 0.4601 alpha Excited state 8: excitation energy (eV) = 17.6421 Total energy for state 8: -0.34857717 au : 0.8425 S( 1) --> V( 1) amplitude = 0.6698 alpha S( 1) --> V( 3) amplitude = -0.3652 alpha S( 2) --> V( 2) amplitude = -0.6195 alpha S( 2) --> V( 8) amplitude = 0.1819 alpha Excited state 9: excitation energy (eV) = 19.2101 Total energy for state 9: -0.29095282 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6080 alpha S( 2) --> V( 4) amplitude = 0.7928 alpha Excited state 10: excitation energy (eV) = 19.2101 Total energy for state 10: -0.29095282 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6080 alpha S( 2) --> V( 5) amplitude = 0.7928 alpha Excited state 11: excitation energy (eV) = 19.2169 Total energy for state 11: -0.29070525 au : 0.9655 S( 1) --> V( 2) amplitude = -0.4117 alpha S( 1) --> V( 8) amplitude = -0.2257 alpha S( 2) --> V( 1) amplitude = 0.2772 alpha S( 2) --> V( 3) amplitude = 0.8363 alpha Excited state 12: excitation energy (eV) = 19.2748 Total energy for state 12: -0.28857458 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7191 alpha S( 2) --> V( 6) amplitude = 0.6937 alpha Excited state 13: excitation energy (eV) = 19.2748 Total energy for state 13: -0.28857458 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7191 alpha S( 2) --> V( 7) amplitude = 0.6937 alpha Excited state 14: excitation energy (eV) = 19.4569 Total energy for state 14: -0.28188265 au : 0.9769 S( 1) --> V( 1) amplitude = 0.2568 alpha S( 1) --> V( 3) amplitude = 0.8664 alpha S( 2) --> V( 2) amplitude = -0.3182 alpha S( 2) --> V( 8) amplitude = -0.2806 alpha Excited state 15: excitation energy (eV) = 23.1082 Total energy for state 15: -0.14770144 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6943 alpha S( 2) --> V( 6) amplitude = 0.7196 alpha Excited state 16: excitation energy (eV) = 23.1082 Total energy for state 16: -0.14770144 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6943 alpha S( 2) --> V( 7) amplitude = 0.7196 alpha Excited state 17: excitation energy (eV) = 23.1768 Total energy for state 17: -0.14518006 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7933 alpha S( 2) --> V( 4) amplitude = -0.6088 alpha Excited state 18: excitation energy (eV) = 23.1768 Total energy for state 18: -0.14518006 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7933 alpha S( 2) --> V( 5) amplitude = -0.6088 alpha Excited state 19: excitation energy (eV) = 24.4994 Total energy for state 19: -0.09657586 au : 0.9970 S( 1) --> V( 3) amplitude = 0.3287 alpha S( 2) --> V( 8) amplitude = 0.9409 alpha Excited state 20: excitation energy (eV) = 24.8497 Total energy for state 20: -0.08370075 au : 0.9964 S( 1) --> V( 8) amplitude = 0.9544 alpha S( 2) --> V( 3) amplitude = 0.2871 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.84s System time 0.00s Wall time 1.06s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3924 -0.3766 -- Virtual -- 0.1865 0.2152 0.3484 0.3930 0.3930 0.4128 0.4128 0.5080 1.0192 1.0370 1.6289 1.6873 1.6873 1.7193 1.7193 1.8168 1.9329 1.9329 1.9331 1.9331 1.9334 1.9335 1.9345 1.9345 1.9356 1.9817 2.8610 2.9161 4.2124 4.2493 4.2493 4.2808 4.2808 4.4045 5.8646 5.8649 5.8653 5.8653 5.8653 5.8653 5.8654 5.8654 5.8654 5.8654 5.8655 5.8655 5.8655 5.8655 7.8849 7.8853 7.8853 7.8855 7.8855 7.8858 7.8858 7.8862 7.8862 7.8948 9.3112 9.3480 9.4343 9.4488 9.4488 9.4644 9.4644 9.5224 21.9650 22.4245 -------------------------------------------------------------- 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 -2.7534 XY 0.0000 YY -2.7534 XZ -0.0000 YZ 0.0000 ZZ -2.8119 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 -3.5805 XXXY 0.0000 XXYY -1.1935 XYYY 0.0000 YYYY -3.5805 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -8.4983 XYZZ 0.0000 YYZZ -8.4983 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.6128 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:132021FriJan2216:35:132021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.25\\\@ Total job time: 2.53s(wall), 2.12s(cpu) Fri Jan 22 16:35:13 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************