Running Job 1 of 1 h2_2,60.inp qchem h2_2,60.inp_31231.0 /mnt/beegfs/tmpdir/qchem31231/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,60.inp_31231.0 /mnt/beegfs/tmpdir/qchem31231/ 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 Wed Jan 20 11:51:02 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31231// 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 2.60 $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 -1.3000000000 2 H 0.0000000000 0.0000000000 1.3000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.20352970 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) 2.600000 A cutoff of 1.0D-12 yielded 207 shell pairs There are 2646 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000036 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 0.1239031649 7.44e-04 2 -0.9670138280 2.08e-03 3 -0.9612469748 2.33e-03 4 -0.9871555735 9.21e-04 5 -0.9926667260 4.73e-05 6 -0.9926818760 1.58e-06 7 -0.9926818937 2.14e-08 8 -0.9926818937 1.62e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.80s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9926818937 Total energy in the final basis set = -0.9926818937 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) = 7.4289 Total energy for state 1: -0.71967519 au : 0.1646 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 8.4138 Total energy for state 2: -0.68347911 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 9.0672 Total energy for state 3: -0.65946784 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 10.0522 Total energy for state 4: -0.62327175 au : 0.1992 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 16.3624 Total energy for state 5: -0.39137597 au : 0.8587 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 16.6877 Total energy for state 6: -0.37941994 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 17.3473 Total energy for state 7: -0.35517988 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 17.6727 Total energy for state 8: -0.34322385 au : 0.8152 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 19.8512 Total energy for state 9: -0.26316276 au : 0.9916 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 20.6176 Total energy for state 10: -0.23500047 au : 1.0000 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 20.6176 Total energy for state 11: -0.23500047 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 20.8362 Total energy for state 12: -0.22696667 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 21.6025 Total energy for state 13: -0.19880438 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 21.6025 Total energy for state 14: -0.19880438 au : 1.0000 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 22.6762 Total energy for state 15: -0.15934747 au : 1.0000 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 22.6762 Total energy for state 16: -0.15934747 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 23.6611 Total energy for state 17: -0.12315138 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 23.6611 Total energy for state 18: -0.12315138 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 27.5682 Total energy for state 19: 0.02042938 au : 1.0000 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 28.5531 Total energy for state 20: 0.05662547 au : 1.0000 S( 1) --> V( 8) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.02s System time 0.00s Wall time 0.07s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.2883 -0.2521 -- Virtual -- 0.1518 0.1634 0.2567 0.2953 0.2953 0.3602 0.3602 0.5299 0.8807 0.9674 1.5444 1.5444 1.5886 1.6067 1.6067 1.6126 1.7779 1.7837 1.7837 1.7963 1.7968 1.8002 1.8006 1.8379 1.8379 2.1242 2.7289 2.7577 4.0820 4.0820 4.1259 4.1259 4.1850 4.2148 5.6764 5.6764 5.6765 5.6765 5.6766 5.6766 5.6766 5.6767 5.6769 5.6769 5.6778 5.6778 5.6834 5.7002 7.6107 7.6365 7.6365 7.6498 7.6502 7.6524 7.6527 7.6713 7.6713 7.8072 9.0225 9.0379 9.2075 9.2075 9.2266 9.2266 9.2684 9.2724 22.0444 22.0975 -------------------------------------------------------------- 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 -2.8098 XY -0.0000 YY -2.8098 XZ -0.0000 YZ -0.0000 ZZ -3.0615 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 -3.7915 XXXY -0.0000 XXYY -1.2638 XYYY -0.0000 YYYY -3.7915 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -6.1635 XYZZ -0.0000 YYZZ -6.1635 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.7548 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\WedJan2011:51:032021WedJan2011:51:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.6\\\@ Total job time: 1.17s(wall), 0.92s(cpu) Wed Jan 20 11:51:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************