Running Job 1 of 1 h2_3.40.inp qchem h2_3.40.inp_18134.0 /mnt/beegfs/tmpdir/qchem18134/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.40.inp_18134.0 /mnt/beegfs/tmpdir/qchem18134/ 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 16:35:19 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem18134// 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 3.40 $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 -1.7000000000 2 H 0.0000000000 0.0000000000 1.7000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15564036 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) 3.400000 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 0.0888521658 7.07e-04 2 -0.9732210590 7.97e-03 3 -0.9743408877 7.74e-03 4 -0.9952455476 1.63e-03 5 -0.9970540381 3.86e-05 6 -0.9970541618 2.79e-05 7 -0.9970547518 1.76e-06 8 -0.9970547536 3.60e-08 9 -0.9970547536 1.01e-09 10 -0.9970547536 3.02e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.28s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9970547536 Total energy in the final basis set = -0.9970547536 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 0.044679 0.004363 2 0 20 0.001422 0.000140 3 10 10 0.000025 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) = 4.8490 Total energy for state 1: -0.81885711 au : 0.0376 S( 1) --> S( 2) amplitude = 0.5980 alpha S( 1) --> V( 2) amplitude = 0.1712 alpha S( 2) --> S( 1) amplitude = 0.7550 alpha S( 2) --> V( 1) amplitude = -0.2007 alpha Excited state 2: excitation energy (eV) = 4.8976 Total energy for state 2: -0.81707094 au : 1.9621 S( 1) --> S( 1) amplitude = 0.7060 alpha S( 1) --> V( 1) amplitude = -0.1949 alpha S( 2) --> S( 2) amplitude = 0.6544 alpha S( 2) --> V( 2) amplitude = 0.1804 alpha Excited state 3: excitation energy (eV) = 9.6002 Total energy for state 3: -0.64425343 au : 0.2097 S( 1) --> S( 1) amplitude = -0.6925 alpha S( 2) --> S( 2) amplitude = 0.7157 alpha Excited state 4: excitation energy (eV) = 9.6634 Total energy for state 4: -0.64193104 au : 0.2039 S( 1) --> S( 2) amplitude = 0.7592 alpha S( 2) --> S( 1) amplitude = -0.6400 alpha Excited state 5: excitation energy (eV) = 14.5695 Total energy for state 5: -0.46163488 au : 0.9523 S( 1) --> S( 2) amplitude = 0.2535 alpha S( 1) --> V( 2) amplitude = -0.5830 alpha S( 2) --> V( 1) amplitude = 0.7508 alpha Excited state 6: excitation energy (eV) = 14.6008 Total energy for state 6: -0.46048403 au : 1.0235 S( 1) --> V( 1) amplitude = 0.6833 alpha S( 2) --> S( 2) amplitude = 0.2402 alpha S( 2) --> V( 2) amplitude = -0.6640 alpha Excited state 7: excitation energy (eV) = 17.5902 Total energy for state 7: -0.35062702 au : 0.8602 S( 1) --> V( 2) amplitude = 0.6930 alpha S( 1) --> V( 8) amplitude = -0.1956 alpha S( 2) --> V( 1) amplitude = 0.5657 alpha S( 2) --> V( 3) amplitude = 0.4007 alpha Excited state 8: excitation energy (eV) = 17.6019 Total energy for state 8: -0.35019595 au : 0.8451 S( 1) --> V( 1) amplitude = 0.6526 alpha S( 1) --> V( 3) amplitude = 0.3375 alpha S( 2) --> V( 2) amplitude = 0.6489 alpha S( 2) --> V( 8) amplitude = -0.1959 alpha Excited state 9: excitation energy (eV) = 19.2424 Total energy for state 9: -0.28991061 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6360 alpha S( 2) --> V( 4) amplitude = 0.7706 alpha Excited state 10: excitation energy (eV) = 19.2424 Total energy for state 10: -0.28991061 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6360 alpha S( 2) --> V( 5) amplitude = 0.7706 alpha Excited state 11: excitation energy (eV) = 19.2775 Total energy for state 11: -0.28862025 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7101 alpha S( 2) --> V( 6) amplitude = 0.7029 alpha Excited state 12: excitation energy (eV) = 19.2775 Total energy for state 12: -0.28862025 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7101 alpha S( 2) --> V( 7) amplitude = 0.7029 alpha Excited state 13: excitation energy (eV) = 19.5693 Total energy for state 13: -0.27789509 au : 0.9662 S( 1) --> V( 2) amplitude = -0.3757 alpha S( 1) --> V( 8) amplitude = -0.2905 alpha S( 2) --> V( 1) amplitude = -0.2408 alpha S( 2) --> V( 3) amplitude = 0.8448 alpha Excited state 14: excitation energy (eV) = 19.7500 Total energy for state 14: -0.27125722 au : 0.9730 S( 1) --> V( 1) amplitude = -0.2340 alpha S( 1) --> V( 3) amplitude = 0.8525 alpha S( 2) --> V( 2) amplitude = -0.3137 alpha S( 2) --> V( 8) amplitude = -0.3423 alpha Excited state 15: excitation energy (eV) = 23.1967 Total energy for state 15: -0.14459258 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7036 alpha S( 2) --> V( 6) amplitude = 0.7106 alpha Excited state 16: excitation energy (eV) = 23.1967 Total energy for state 16: -0.14459258 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7036 alpha S( 2) --> V( 7) amplitude = 0.7106 alpha Excited state 17: excitation energy (eV) = 23.2339 Total energy for state 17: -0.14322472 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7711 alpha S( 2) --> V( 4) amplitude = -0.6367 alpha Excited state 18: excitation energy (eV) = 23.2339 Total energy for state 18: -0.14322472 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7711 alpha S( 2) --> V( 5) amplitude = -0.6367 alpha Excited state 19: excitation energy (eV) = 24.1408 Total energy for state 19: -0.10989674 au : 0.9971 S( 1) --> V( 3) amplitude = 0.3884 alpha S( 2) --> V( 8) amplitude = 0.9170 alpha Excited state 20: excitation energy (eV) = 24.3906 Total energy for state 20: -0.10071831 au : 0.9963 S( 1) --> V( 8) amplitude = 0.9345 alpha S( 2) --> V( 3) amplitude = 0.3443 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 1.06s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3908 -0.3783 -- Virtual -- 0.1826 0.2159 0.3612 0.3961 0.3961 0.4096 0.4096 0.4865 1.0280 1.0309 1.6341 1.6917 1.6917 1.7146 1.7146 1.8102 1.9331 1.9332 1.9333 1.9333 1.9334 1.9334 1.9339 1.9339 1.9350 1.9560 2.8704 2.9065 4.2054 4.2532 4.2532 4.2764 4.2764 4.3862 5.8646 5.8647 5.8652 5.8652 5.8652 5.8652 5.8653 5.8653 5.8653 5.8653 5.8654 5.8654 5.8654 5.8654 7.8854 7.8854 7.8855 7.8855 7.8857 7.8857 7.8858 7.8858 7.8859 7.8905 9.3186 9.3413 9.4282 9.4506 9.4506 9.4622 9.4622 9.5158 22.0184 22.3676 -------------------------------------------------------------- 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 -2.7557 XY 0.0000 YY -2.7557 XZ -0.0000 YZ -0.0000 ZZ -2.7964 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 -3.5867 XXXY 0.0000 XXYY -1.1956 XYYY 0.0000 YYYY -3.5867 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -9.1830 XYZZ 0.0000 YYZZ -9.1830 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -51.6705 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:212021FriJan2216:35:212021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.4\\\@ Total job time: 2.66s(wall), 2.22s(cpu) Fri Jan 22 16:35:21 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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