Running Job 1 of 1 h2_3.65.inp qchem h2_3.65.inp_20514.0 /mnt/beegfs/tmpdir/qchem20514/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.65.inp_20514.0 /mnt/beegfs/tmpdir/qchem20514/ 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 16:35:35 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20514// 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 3.65 $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 -1.8250000000 2 H 0.0000000000 0.0000000000 1.8250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14498006 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) 3.650000 A cutoff of 1.0D-12 yielded 188 shell pairs There are 2227 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 0.0791155146 6.97e-04 2 -0.9739653117 7.93e-03 3 -0.9750563486 7.71e-03 4 -0.9956357201 1.53e-03 5 -0.9972080090 4.90e-05 6 -0.9972084701 2.64e-05 7 -0.9972089799 1.72e-06 8 -0.9972089816 2.54e-08 9 -0.9972089816 2.26e-09 10 -0.9972089816 2.56e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.18s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9972089816 Total energy in the final basis set = -0.9972089816 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 0.043730 0.004333 2 0 20 0.001384 0.000140 3 10 10 0.000024 0.000003 4 20 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8684 Total energy for state 1: -0.81829735 au : 0.0373 S( 1) --> S( 2) amplitude = 0.6213 alpha S( 1) --> V( 2) amplitude = -0.1715 alpha S( 2) --> S( 1) amplitude = 0.7346 alpha S( 2) --> V( 1) amplitude = -0.2048 alpha Excited state 2: excitation energy (eV) = 4.8938 Total energy for state 2: -0.81736388 au : 1.9624 S( 1) --> S( 1) amplitude = 0.7003 alpha S( 1) --> V( 1) amplitude = -0.2001 alpha S( 2) --> S( 2) amplitude = 0.6595 alpha S( 2) --> V( 2) amplitude = -0.1776 alpha Excited state 3: excitation energy (eV) = 9.7125 Total energy for state 3: -0.64028180 au : 0.2145 S( 1) --> S( 1) amplitude = -0.6985 alpha S( 2) --> S( 2) amplitude = 0.7106 alpha Excited state 4: excitation energy (eV) = 9.7467 Total energy for state 4: -0.63902297 au : 0.2096 S( 1) --> S( 2) amplitude = 0.7413 alpha S( 2) --> S( 1) amplitude = -0.6630 alpha Excited state 5: excitation energy (eV) = 14.4901 Total energy for state 5: -0.46470606 au : 0.9482 S( 1) --> S( 2) amplitude = 0.2520 alpha S( 1) --> V( 2) amplitude = 0.5704 alpha S( 2) --> V( 1) amplitude = 0.7600 alpha Excited state 6: excitation energy (eV) = 14.5272 Total energy for state 6: -0.46334577 au : 1.0178 S( 1) --> V( 1) amplitude = 0.7176 alpha S( 2) --> S( 2) amplitude = 0.2431 alpha S( 2) --> V( 2) amplitude = 0.6253 alpha Excited state 7: excitation energy (eV) = 17.6392 Total energy for state 7: -0.34897973 au : 0.8498 S( 1) --> V( 1) amplitude = -0.6165 alpha S( 1) --> V( 3) amplitude = 0.3095 alpha S( 2) --> V( 2) amplitude = 0.6905 alpha S( 2) --> V( 8) amplitude = -0.2161 alpha Excited state 8: excitation energy (eV) = 17.6583 Total energy for state 8: -0.34827719 au : 0.8599 S( 1) --> V( 2) amplitude = 0.7216 alpha S( 1) --> V( 8) amplitude = -0.2133 alpha S( 2) --> V( 1) amplitude = -0.5602 alpha S( 2) --> V( 3) amplitude = 0.3453 alpha Excited state 9: excitation energy (eV) = 19.2677 Total energy for state 9: -0.28913442 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6668 alpha S( 2) --> V( 4) amplitude = 0.7441 alpha Excited state 10: excitation energy (eV) = 19.2677 Total energy for state 10: -0.28913442 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6668 alpha S( 2) --> V( 5) amplitude = 0.7441 alpha Excited state 11: excitation energy (eV) = 19.2794 Total energy for state 11: -0.28870581 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7018 alpha S( 2) --> V( 6) amplitude = 0.7112 alpha Excited state 12: excitation energy (eV) = 19.2794 Total energy for state 12: -0.28870581 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7018 alpha S( 2) --> V( 7) amplitude = 0.7112 alpha Excited state 13: excitation energy (eV) = 19.9310 Total energy for state 13: -0.26475986 au : 0.9647 S( 1) --> V( 2) amplitude = -0.3403 alpha S( 1) --> V( 8) amplitude = -0.4157 alpha S( 2) --> V( 1) amplitude = 0.2223 alpha S( 2) --> V( 3) amplitude = 0.8122 alpha Excited state 14: excitation energy (eV) = 20.0205 Total energy for state 14: -0.26146953 au : 0.9680 S( 1) --> V( 1) amplitude = 0.2246 alpha S( 1) --> V( 3) amplitude = 0.8005 alpha S( 2) --> V( 2) amplitude = -0.3046 alpha S( 2) --> V( 8) amplitude = -0.4621 alpha Excited state 15: excitation energy (eV) = 23.3313 Total energy for state 15: -0.13979807 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7118 alpha S( 2) --> V( 6) amplitude = -0.7024 alpha Excited state 16: excitation energy (eV) = 23.3313 Total energy for state 16: -0.13979807 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7118 alpha S( 2) --> V( 7) amplitude = -0.7024 alpha Excited state 17: excitation energy (eV) = 23.3437 Total energy for state 17: -0.13934359 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7446 alpha S( 2) --> V( 4) amplitude = -0.6675 alpha Excited state 18: excitation energy (eV) = 23.3437 Total energy for state 18: -0.13934359 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7446 alpha S( 2) --> V( 5) amplitude = -0.6675 alpha Excited state 19: excitation energy (eV) = 23.7458 Total energy for state 19: -0.12456605 au : 0.9979 S( 1) --> V( 3) amplitude = 0.5058 alpha S( 2) --> V( 8) amplitude = 0.8572 alpha Excited state 20: excitation energy (eV) = 23.8672 Total energy for state 20: -0.12010378 au : 0.9969 S( 1) --> V( 8) amplitude = 0.8810 alpha S( 2) --> V( 3) amplitude = 0.4631 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.75s System time 0.00s Wall time 1.22s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3889 -0.3803 -- Virtual -- 0.1775 0.2175 0.3797 0.3995 0.3995 0.4062 0.4062 0.4560 1.0263 1.0326 1.6560 1.6971 1.6971 1.7088 1.7088 1.7791 1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9335 1.9344 1.9394 2.8841 2.8941 4.2165 4.2584 4.2584 4.2705 4.2705 4.3447 5.8648 5.8649 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 7.8872 9.3269 9.3321 9.4321 9.4531 9.4531 9.4592 9.4592 9.4974 22.1188 22.2624 -------------------------------------------------------------- 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 -2.7583 XY 0.0000 YY -2.7583 XZ 0.0000 YZ -0.0000 ZZ -2.7797 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 -3.5940 XXXY 0.0000 XXYY -1.1980 XYYY 0.0000 YYYY -3.5940 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -10.3967 XYZZ 0.0000 YYZZ -10.3967 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -58.8894 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:382021FriJan2216:35:382021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.65\\\@ Total job time: 2.75s(wall), 2.05s(cpu) Fri Jan 22 16:35:38 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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