Running Job 1 of 1 h2_1.60.inp qchem h2_1.60.inp_16115.0 /mnt/beegfs/tmpdir/qchem16115/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_16115.0 /mnt/beegfs/tmpdir/qchem16115/ 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 16:25:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem16115// 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 1.60 $end $rem JOBTYPE = sp METHOD = BLYP 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 -0.8000000000 2 H 0.0000000000 0.0000000000 0.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.33073576 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) 1.600000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.07E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000014 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: B88 Correlation: 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 0.2400879097 8.65e-04 2 -0.9242007697 2.61e-03 3 -0.9191438382 2.79e-03 4 -0.9534300541 1.35e-03 5 -0.9657265715 2.50e-05 6 -0.9657310440 2.96e-07 7 -0.9657310439 2.26e-07 8 -0.9657310443 6.00e-09 9 -0.9657310443 3.13e-11 Convergence criterion met --------------------------------------- SCF time: CPU 0.94s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9657310443 Total energy in the final basis set = -0.9657310443 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 5.1491 Total energy for state 1: -0.77650501 au : 0.1344 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 8.5569 Total energy for state 2: -0.65126897 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 9.3822 Total energy for state 3: -0.62094098 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 12.7901 Total energy for state 4: -0.49570494 au : 0.2758 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 13.5474 Total energy for state 5: -0.46787182 au : 0.8806 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 16.0997 Total energy for state 6: -0.37407666 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 17.7806 Total energy for state 7: -0.31230779 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 17.9102 Total energy for state 8: -0.30754492 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 17.9102 Total energy for state 9: -0.30754492 au : 1.0000 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 20.3328 Total energy for state 10: -0.21851264 au : 0.7408 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 22.0360 Total energy for state 11: -0.15592158 au : 0.9983 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 22.1433 Total energy for state 12: -0.15198089 au : 1.0000 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 22.1433 Total energy for state 13: -0.15198089 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 23.2897 Total energy for state 14: -0.10985034 au : 1.0000 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 23.2897 Total energy for state 15: -0.10985034 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 26.2691 Total energy for state 16: -0.00035755 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 27.5228 Total energy for state 17: 0.04571369 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 27.5228 Total energy for state 18: 0.04571369 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 31.1526 Total energy for state 19: 0.17910456 au : 1.0000 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 35.3857 Total energy for state 20: 0.33466859 au : 0.9978 S( 1) --> V( 8) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.02s System time 0.00s Wall time 0.34s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3472 -0.1917 -- Virtual -- 0.1305 0.1696 0.2497 0.2497 0.3722 0.4404 0.4404 0.7170 0.9244 0.9792 1.3588 1.4916 1.4916 1.6413 1.6413 1.6414 1.6414 1.6974 1.6974 1.8907 1.8907 1.9196 2.1485 2.3237 2.3237 2.6846 2.7493 3.1626 4.0409 4.0409 4.1722 4.1722 4.2665 4.4486 5.3577 5.3577 5.4461 5.5296 5.5296 5.6526 5.6526 5.6820 5.6820 5.8149 5.8150 6.2883 6.2883 7.1615 7.5948 7.5953 7.6397 7.6397 7.7114 7.7119 8.0708 8.0708 8.1272 8.7219 8.9946 9.2108 9.2108 9.2383 9.2383 9.3621 9.4166 9.5103 22.1616 22.8593 -------------------------------------------------------------- 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 -2.6946 XY -0.0000 YY -2.6946 XZ 0.0000 YZ -0.0000 ZZ -3.9360 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 -3.5188 XXXY -0.0000 XXYY -1.1729 XYYY -0.0000 YYYY -3.5188 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.6183 XYZZ -0.0000 YYZZ -3.6183 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -19.2258 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:25:542021FriJan2216:25:542021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.6\\\@ Total job time: 1.86s(wall), 1.06s(cpu) Fri Jan 22 16:25:54 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************