Running Job 1 of 1 h2_4.00.inp qchem h2_4.00.inp_23765.0 /mnt/beegfs/tmpdir/qchem23765/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4.00.inp_23765.0 /mnt/beegfs/tmpdir/qchem23765/ 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 16:35:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem23765// 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 4.00 $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 -2.0000000000 2 H 0.0000000000 0.0000000000 2.0000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13229430 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) 4.000000 A cutoff of 1.0D-12 yielded 174 shell pairs There are 2045 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000009 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 0.0675290119 6.85e-04 2 -0.9745381106 7.89e-03 3 -0.9756025192 7.67e-03 4 -0.9958747474 1.49e-03 5 -0.9973173861 6.35e-05 6 -0.9973184614 2.51e-05 7 -0.9973189094 1.62e-06 8 -0.9973189108 1.33e-08 9 -0.9973189108 3.05e-09 10 -0.9973189108 2.42e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.11s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9973189108 Total energy in the final basis set = -0.9973189108 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.042515 0.004313 2 0 20 0.001341 0.000140 3 12 8 0.000021 0.000003 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) = 4.8814 Total energy for state 1: -0.81793136 au : 0.0369 S( 1) --> S( 2) amplitude = -0.6437 alpha S( 1) --> V( 2) amplitude = -0.1722 alpha S( 2) --> S( 1) amplitude = 0.7137 alpha S( 2) --> V( 1) amplitude = -0.2090 alpha Excited state 2: excitation energy (eV) = 4.8915 Total energy for state 2: -0.81755916 au : 1.9628 S( 1) --> S( 1) amplitude = 0.6932 alpha S( 1) --> V( 1) amplitude = -0.2057 alpha S( 2) --> S( 2) amplitude = -0.6658 alpha S( 2) --> V( 2) amplitude = -0.1757 alpha Excited state 3: excitation energy (eV) = 9.8636 Total energy for state 3: -0.63483909 au : 0.2172 S( 1) --> S( 1) amplitude = 0.7049 alpha S( 2) --> S( 2) amplitude = 0.7053 alpha Excited state 4: excitation energy (eV) = 9.8778 Total energy for state 4: -0.63431521 au : 0.2136 S( 1) --> S( 2) amplitude = 0.7238 alpha S( 2) --> S( 1) amplitude = 0.6845 alpha Excited state 5: excitation energy (eV) = 14.4052 Total energy for state 5: -0.46793647 au : 0.9453 S( 1) --> S( 2) amplitude = -0.2470 alpha S( 1) --> V( 2) amplitude = 0.5585 alpha S( 2) --> V( 1) amplitude = 0.7698 alpha Excited state 6: excitation energy (eV) = 14.4363 Total energy for state 6: -0.46679424 au : 1.0126 S( 1) --> V( 1) amplitude = 0.7479 alpha S( 2) --> S( 2) amplitude = -0.2422 alpha S( 2) --> V( 2) amplitude = 0.5890 alpha Excited state 7: excitation energy (eV) = 17.8554 Total energy for state 7: -0.34114624 au : 0.8556 S( 1) --> V( 1) amplitude = -0.5752 alpha S( 1) --> V( 3) amplitude = 0.2978 alpha S( 2) --> V( 2) amplitude = 0.7219 alpha S( 2) --> V( 8) amplitude = 0.2421 alpha Excited state 8: excitation energy (eV) = 17.8810 Total energy for state 8: -0.34020387 au : 0.8610 S( 1) --> V( 2) amplitude = 0.7380 alpha S( 1) --> V( 8) amplitude = 0.2402 alpha S( 2) --> V( 1) amplitude = -0.5444 alpha S( 2) --> V( 3) amplitude = 0.3168 alpha Excited state 9: excitation energy (eV) = 19.2784 Total energy for state 9: -0.28884906 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6886 alpha S( 2) --> V( 4) amplitude = 0.7240 alpha Excited state 10: excitation energy (eV) = 19.2784 Total energy for state 10: -0.28884906 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6886 alpha S( 2) --> V( 5) amplitude = 0.7240 alpha Excited state 11: excitation energy (eV) = 19.2806 Total energy for state 11: -0.28877056 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6991 alpha S( 2) --> V( 6) amplitude = 0.7138 alpha Excited state 12: excitation energy (eV) = 19.2806 Total energy for state 12: -0.28877056 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6991 alpha S( 2) --> V( 7) amplitude = 0.7138 alpha Excited state 13: excitation energy (eV) = 19.9405 Total energy for state 13: -0.26452019 au : 0.9613 S( 1) --> V( 2) amplitude = -0.3220 alpha S( 1) --> V( 8) amplitude = 0.5584 alpha S( 2) --> V( 1) amplitude = 0.2339 alpha S( 2) --> V( 3) amplitude = 0.7265 alpha Excited state 14: excitation energy (eV) = 19.9576 Total energy for state 14: -0.26389128 au : 0.9632 S( 1) --> V( 1) amplitude = 0.2373 alpha S( 1) --> V( 3) amplitude = 0.7106 alpha S( 2) --> V( 2) amplitude = -0.3022 alpha S( 2) --> V( 8) amplitude = 0.5877 alpha Excited state 15: excitation energy (eV) = 23.4934 Total energy for state 15: -0.13395086 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7144 alpha S( 2) --> V( 6) amplitude = 0.6998 alpha Excited state 16: excitation energy (eV) = 23.4934 Total energy for state 16: -0.13395086 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7144 alpha S( 2) --> V( 7) amplitude = 0.6998 alpha Excited state 17: excitation energy (eV) = 23.4957 Total energy for state 17: -0.13386756 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7246 alpha S( 2) --> V( 4) amplitude = 0.6892 alpha Excited state 18: excitation energy (eV) = 23.4957 Total energy for state 18: -0.13386756 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7246 alpha S( 2) --> V( 5) amplitude = 0.6892 alpha Excited state 19: excitation energy (eV) = 23.5675 Total energy for state 19: -0.13122770 au : 0.9992 S( 1) --> V( 3) amplitude = -0.6334 alpha S( 2) --> V( 8) amplitude = 0.7683 alpha Excited state 20: excitation energy (eV) = 23.5969 Total energy for state 20: -0.13014758 au : 0.9985 S( 1) --> V( 8) amplitude = 0.7903 alpha S( 2) --> V( 3) amplitude = -0.6058 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.67s System time 0.00s Wall time 1.07s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3871 -0.3822 -- Virtual -- 0.1735 0.2198 0.3948 0.4018 0.4018 0.4039 0.4039 0.4269 1.0238 1.0292 1.6842 1.7009 1.7009 1.7047 1.7047 1.7377 1.9332 1.9332 1.9332 1.9332 1.9333 1.9333 1.9333 1.9333 1.9334 1.9342 2.8858 2.8886 4.2438 4.2623 4.2623 4.2662 4.2662 4.3002 5.8647 5.8647 5.8650 5.8650 5.8650 5.8650 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 7.8852 7.8852 7.8854 7.8854 7.8854 7.8854 7.8854 7.8854 7.8856 7.8858 9.3242 9.3282 9.4472 9.4550 9.4550 9.4570 9.4570 9.4765 22.1454 22.2018 -------------------------------------------------------------- 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 -2.7605 XY -0.0000 YY -2.7605 XZ 0.0000 YZ -0.0000 ZZ -2.7680 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 -3.6009 XXXY -0.0000 XXYY -1.2003 XYYY -0.0000 YYYY -3.6009 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -12.2461 XYZZ -0.0000 YYZZ -12.2461 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -69.9289 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:36:012021FriJan2216:36:012021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,4\\\@ Total job time: 2.69s(wall), 1.91s(cpu) Fri Jan 22 16:36:01 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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