Running Job 1 of 1 h2_2.35.inp qchem h2_2.35.inp_7239.0 /mnt/beegfs/tmpdir/qchem7239/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.35.inp_7239.0 /mnt/beegfs/tmpdir/qchem7239/ 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 16:34:08 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem7239// 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 2.35 $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 -1.1750000000 2 H 0.0000000000 0.0000000000 1.1750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.22518179 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) 2.350000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000030 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 0.1523685003 7.75e-04 2 -0.9635979634 8.17e-03 3 -0.9649364821 7.92e-03 4 -0.9874832866 2.67e-03 5 -0.9928469279 3.64e-05 6 -0.9928491452 3.44e-05 7 -0.9928504498 3.56e-07 8 -0.9928504501 1.60e-07 9 -0.9928504501 8.16e-09 10 -0.9928504501 9.16e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.50s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9928504501 Total energy in the final basis set = -0.9928504501 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 0.051918 0.004245 2 0 20 0.001841 0.000223 3 8 12 0.000039 0.000005 4 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.3320 Total energy for state 1: -0.83365362 au : 0.0413 S( 1) --> S( 2) amplitude = -0.3844 alpha S( 1) --> V( 2) amplitude = 0.1539 alpha S( 2) --> S( 1) amplitude = 0.8908 alpha S( 2) --> V( 1) amplitude = -0.1779 alpha Excited state 2: excitation energy (eV) = 4.9707 Total energy for state 2: -0.81018215 au : 1.9628 S( 1) --> S( 1) amplitude = 0.7190 alpha S( 1) --> V( 1) amplitude = -0.1690 alpha S( 2) --> S( 2) amplitude = -0.6382 alpha S( 2) --> V( 2) amplitude = 0.2079 alpha Excited state 3: excitation energy (eV) = 9.0668 Total energy for state 3: -0.65965039 au : 0.1738 S( 1) --> S( 1) amplitude = 0.6691 alpha S( 2) --> S( 2) amplitude = 0.7364 alpha Excited state 4: excitation energy (eV) = 9.7961 Total energy for state 4: -0.63285061 au : 0.1686 S( 1) --> S( 2) amplitude = 0.8799 alpha S( 2) --> S( 1) amplitude = 0.4294 alpha Excited state 5: excitation energy (eV) = 14.2340 Total energy for state 5: -0.46975998 au : 0.9597 S( 1) --> S( 2) amplitude = -0.2326 alpha S( 1) --> V( 2) amplitude = -0.4063 alpha S( 2) --> V( 1) amplitude = 0.8676 alpha Excited state 6: excitation energy (eV) = 14.4613 Total energy for state 6: -0.46140606 au : 1.0200 S( 1) --> S( 1) amplitude = -0.1788 alpha S( 1) --> V( 1) amplitude = -0.5498 alpha S( 2) --> S( 2) amplitude = 0.2072 alpha S( 2) --> V( 2) amplitude = 0.7838 alpha Excited state 7: excitation energy (eV) = 17.4925 Total energy for state 7: -0.35001355 au : 0.8838 S( 1) --> V( 1) amplitude = 0.8128 alpha S( 2) --> V( 2) amplitude = 0.5713 alpha Excited state 8: excitation energy (eV) = 17.7858 Total energy for state 8: -0.33923428 au : 0.8985 S( 1) --> V( 2) amplitude = 0.8539 alpha S( 2) --> V( 1) amplitude = 0.4402 alpha S( 2) --> V( 5) amplitude = -0.2385 alpha Excited state 9: excitation energy (eV) = 18.2045 Total energy for state 9: -0.32384729 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3022 alpha S( 2) --> V( 4) amplitude = 0.9526 alpha Excited state 10: excitation energy (eV) = 18.2045 Total energy for state 10: -0.32384729 au : 1.0000 S( 1) --> V( 6) amplitude = -0.3022 alpha S( 2) --> V( 3) amplitude = 0.9526 alpha Excited state 11: excitation energy (eV) = 18.6239 Total energy for state 11: -0.30843458 au : 0.9492 S( 1) --> V( 2) amplitude = 0.2279 alpha S( 2) --> V( 5) amplitude = 0.9543 alpha Excited state 12: excitation energy (eV) = 19.2053 Total energy for state 12: -0.28706770 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8259 alpha S( 2) --> V( 7) amplitude = 0.5625 alpha Excited state 13: excitation energy (eV) = 19.2053 Total energy for state 13: -0.28706770 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8259 alpha S( 2) --> V( 6) amplitude = -0.5625 alpha Excited state 14: excitation energy (eV) = 20.0560 Total energy for state 14: -0.25580485 au : 0.9708 S( 1) --> V( 5) amplitude = 0.9714 alpha S( 2) --> V( 8) amplitude = 0.1958 alpha Excited state 15: excitation energy (eV) = 22.5723 Total energy for state 15: -0.16333298 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5633 alpha S( 2) --> V( 7) amplitude = 0.8260 alpha Excited state 16: excitation energy (eV) = 22.5723 Total energy for state 16: -0.16333298 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5633 alpha S( 2) --> V( 6) amplitude = 0.8260 alpha Excited state 17: excitation energy (eV) = 23.6430 Total energy for state 17: -0.12398463 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9525 alpha S( 2) --> V( 4) amplitude = -0.3031 alpha Excited state 18: excitation energy (eV) = 23.6430 Total energy for state 18: -0.12398463 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9525 alpha S( 2) --> V( 3) amplitude = 0.3031 alpha Excited state 19: excitation energy (eV) = 27.3824 Total energy for state 19: 0.01343321 au : 0.9996 S( 1) --> V( 5) amplitude = -0.1933 alpha S( 2) --> V( 8) amplitude = 0.9775 alpha Excited state 20: excitation energy (eV) = 28.9645 Total energy for state 20: 0.07157376 au : 0.9995 S( 1) --> V( 8) amplitude = 0.9856 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.84s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4143 -0.3539 -- Virtual -- 0.1999 0.2123 0.3451 0.3575 0.3575 0.4542 0.4542 0.6612 0.9854 1.0732 1.6677 1.6677 1.7234 1.7234 1.7440 1.8024 1.8316 1.8875 1.8875 1.9262 1.9262 1.9399 1.9399 2.0332 2.0332 2.4349 2.9208 2.9249 4.2529 4.2529 4.2776 4.2957 4.2957 4.4609 5.8599 5.8633 5.8633 5.8649 5.8650 5.8657 5.8657 5.8657 5.8657 5.8659 5.8660 5.8733 5.8733 5.9187 7.8001 7.8455 7.8455 7.8821 7.8822 7.8914 7.8915 7.9456 7.9456 8.2233 9.3493 9.3522 9.4203 9.4505 9.4505 9.4751 9.4751 9.6023 22.1503 22.5514 -------------------------------------------------------------- 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 -2.7108 XY -0.0000 YY -2.7108 XZ 0.0000 YZ 0.0000 ZZ -3.0640 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 -3.4693 XXXY -0.0000 XXYY -1.1564 XYYY -0.0000 YYYY -3.4693 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.1025 XYZZ -0.0000 YYZZ -5.1025 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -27.7601 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:122021FriJan2216:34:122021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.35\\\@ Total job time: 3.89s(wall), 2.64s(cpu) Fri Jan 22 16:34:12 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************