Running Job 1 of 1 h2_2.20.inp qchem h2_2.20.inp_46612.0 /mnt/beegfs/tmpdir/qchem46612/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.20.inp_46612.0 /mnt/beegfs/tmpdir/qchem46612/ 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 16:16:00 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46612// 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 2.20 $end $rem JOBTYPE = sp METHOD = B3LYP 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 -1.1000000000 2 H 0.0000000000 0.0000000000 1.1000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.24053510 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) 2.200000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.66E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000026 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 0.1607400751 7.78e-04 2 -0.9753085030 2.63e-03 3 -0.9747443870 2.67e-03 4 -0.9958674950 6.83e-04 5 -0.9980317778 3.50e-05 6 -0.9980381396 3.32e-07 7 -0.9980381402 9.77e-08 8 -0.9980381402 5.93e-09 9 -0.9980381402 1.88e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.34s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9980381402 Total energy in the final basis set = -0.9980381402 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 0.021284 0.001808 2 0 20 0.000306 0.000043 3 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) = 6.1676 Total energy for state 1: -0.77138149 au : 0.1060 S( 1) --> S( 2) amplitude = -0.1609 alpha S( 2) --> S( 1) amplitude = 0.9832 alpha Excited state 2: excitation energy (eV) = 7.5983 Total energy for state 2: -0.71880738 au : 1.8617 S( 1) --> S( 1) amplitude = 0.7926 alpha S( 2) --> S( 2) amplitude = -0.5980 alpha Excited state 3: excitation energy (eV) = 9.0795 Total energy for state 3: -0.66437221 au : 0.2073 S( 1) --> S( 1) amplitude = 0.6037 alpha S( 2) --> S( 2) amplitude = 0.7961 alpha Excited state 4: excitation energy (eV) = 10.5707 Total energy for state 4: -0.60957314 au : 0.1798 S( 1) --> S( 2) amplitude = 0.9803 alpha S( 2) --> S( 1) amplitude = 0.1686 alpha Excited state 5: excitation energy (eV) = 15.1426 Total energy for state 5: -0.44155848 au : 0.9112 S( 1) --> V( 2) amplitude = 0.2003 alpha S( 2) --> V( 1) amplitude = 0.9737 alpha Excited state 6: excitation energy (eV) = 15.8074 Total energy for state 6: -0.41712768 au : 1.0571 S( 1) --> V( 1) amplitude = 0.4079 alpha S( 2) --> V( 2) amplitude = 0.9046 alpha Excited state 7: excitation energy (eV) = 17.3929 Total energy for state 7: -0.35886007 au : 0.8871 S( 1) --> V( 1) amplitude = 0.9096 alpha S( 2) --> V( 2) amplitude = -0.4129 alpha Excited state 8: excitation energy (eV) = 18.0973 Total energy for state 8: -0.33297373 au : 0.8383 S( 1) --> V( 2) amplitude = 0.9723 alpha S( 2) --> V( 1) amplitude = -0.2084 alpha Excited state 9: excitation energy (eV) = 19.2076 Total energy for state 9: -0.29217216 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9937 alpha Excited state 10: excitation energy (eV) = 19.2076 Total energy for state 10: -0.29217216 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9937 alpha Excited state 11: excitation energy (eV) = 20.1310 Total energy for state 11: -0.25823932 au : 0.9871 S( 2) --> V( 5) amplitude = 0.9953 alpha Excited state 12: excitation energy (eV) = 20.9136 Total energy for state 12: -0.22947867 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9426 alpha S( 2) --> V( 7) amplitude = 0.3336 alpha Excited state 13: excitation energy (eV) = 20.9136 Total energy for state 13: -0.22947867 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9426 alpha S( 2) --> V( 6) amplitude = -0.3336 alpha Excited state 14: excitation energy (eV) = 21.9690 Total energy for state 14: -0.19069193 au : 0.9921 S( 1) --> V( 5) amplitude = 0.9957 alpha Excited state 15: excitation energy (eV) = 22.7884 Total energy for state 15: -0.16057987 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3337 alpha S( 2) --> V( 7) amplitude = 0.9426 alpha Excited state 16: excitation energy (eV) = 22.7884 Total energy for state 16: -0.16057987 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3337 alpha S( 2) --> V( 6) amplitude = 0.9426 alpha Excited state 17: excitation energy (eV) = 24.5351 Total energy for state 17: -0.09638936 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9937 alpha Excited state 18: excitation energy (eV) = 24.5351 Total energy for state 18: -0.09638936 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9937 alpha Excited state 19: excitation energy (eV) = 28.7825 Total energy for state 19: 0.05969906 au : 1.0001 S( 2) --> V( 8) amplitude = 0.9963 alpha Excited state 20: excitation energy (eV) = 30.6733 Total energy for state 20: 0.12918662 au : 0.9999 S( 1) --> V( 8) amplitude = 0.9978 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.81s System time 0.00s Wall time 1.49s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3556 -0.2860 -- Virtual -- 0.1655 0.1793 0.2996 0.2996 0.3075 0.4112 0.4112 0.6330 0.9306 1.0089 1.5906 1.5906 1.5955 1.6421 1.6421 1.7092 1.7667 1.7667 1.8143 1.8316 1.8317 1.8580 1.8581 1.9996 1.9996 2.4695 2.8075 2.8175 4.0595 4.1414 4.1414 4.2001 4.2001 4.4546 5.7217 5.7325 5.7325 5.7423 5.7425 5.7448 5.7448 5.7449 5.7449 5.7463 5.7465 5.7654 5.7654 5.8355 7.6518 7.6734 7.6734 7.7301 7.7302 7.7486 7.7487 7.8404 7.8404 8.2221 9.1406 9.1696 9.2513 9.2920 9.2920 9.3318 9.3318 9.5193 21.8313 22.5707 -------------------------------------------------------------- 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 -2.7423 XY -0.0000 YY -2.7423 XZ 0.0000 YZ -0.0000 ZZ -3.2124 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 -3.5816 XXXY -0.0000 XXYY -1.1939 XYYY -0.0000 YYYY -3.5816 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -4.7882 XYZZ -0.0000 YYZZ -4.7882 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -25.8736 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:032021FriJan2216:16:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.2\\\@ Total job time: 3.30s(wall), 2.27s(cpu) Fri Jan 22 16:16:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************