Running Job 1 of 1 h2_0.65.inp qchem h2_0.65.inp_40889.0 /mnt/beegfs/tmpdir/qchem40889/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.65.inp_40889.0 /mnt/beegfs/tmpdir/qchem40889/ 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 16:14:14 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40889// 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 0.65 $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 -0.3250000000 2 H 0.0000000000 0.0000000000 0.3250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.81411879 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) 0.650000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.59E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 0.6842867615 1.06e-03 2 3.0766188700 7.84e-02 3 3.0712536007 7.84e-02 4 3.0705701910 7.83e-02 5 3.0677760540 7.83e-02 6 3.0670720219 7.83e-02 7 3.0669779245 7.83e-02 8 3.0664636645 7.83e-02 9 3.0618507626 7.83e-02 10 3.0397661875 7.82e-02 11 3.0328297578 7.81e-02 12 3.0414798577 7.82e-02 13 3.0078399471 7.79e-02 14 3.0080868927 7.79e-02 15 2.9378324662 7.74e-02 16 2.1068665300 7.09e-02 17 -0.5899609139 3.31e-03 18 -0.7217428518 1.27e-03 19 -0.7333472432 3.57e-04 20 -0.7349362001 6.34e-05 21 -0.7350324006 1.97e-05 22 -0.7350411647 2.29e-06 23 -0.7350412720 2.12e-07 24 -0.7350412727 2.28e-08 25 -0.7350412727 1.91e-09 26 -0.7350412727 1.20e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.59s wall 4.00s = 2.000000000 SCF energy in the final basis set = -0.7350412727 Total energy in the final basis set = -0.7350412727 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 0.022370 0.002287 2 0 20 0.000888 0.000609 3 19 1 0.000006 0.000004 4 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) = -4.4548 Total energy for state 1: -0.89875175 au : 0.0536 S( 2) --> S( 1) amplitude = 0.9995 alpha Excited state 2: excitation energy (eV) = 5.4572 Total energy for state 2: -0.53449342 au : 1.0698 S( 2) --> S( 2) amplitude = 0.9982 alpha Excited state 3: excitation energy (eV) = 6.6893 Total energy for state 3: -0.48921402 au : 0.9607 S( 2) --> V( 1) amplitude = 0.9994 alpha Excited state 4: excitation energy (eV) = 11.3487 Total energy for state 4: -0.31798575 au : 1.0009 S( 1) --> S( 1) amplitude = 0.9899 alpha Excited state 5: excitation energy (eV) = 12.0939 Total energy for state 5: -0.29060038 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9999 alpha Excited state 6: excitation energy (eV) = 12.0939 Total energy for state 6: -0.29060038 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9999 alpha Excited state 7: excitation energy (eV) = 14.8140 Total energy for state 7: -0.19063809 au : 0.9311 S( 2) --> V( 4) amplitude = 0.9933 alpha Excited state 8: excitation energy (eV) = 21.0116 Total energy for state 8: 0.03712113 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9995 alpha Excited state 9: excitation energy (eV) = 21.0116 Total energy for state 9: 0.03712113 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9995 alpha Excited state 10: excitation energy (eV) = 21.1709 Total energy for state 10: 0.04297502 au : 0.9825 S( 2) --> V( 7) amplitude = 0.9910 alpha Excited state 11: excitation energy (eV) = 22.7888 Total energy for state 11: 0.10243032 au : 0.1142 S( 1) --> S( 2) amplitude = 0.9883 alpha Excited state 12: excitation energy (eV) = 23.7397 Total energy for state 12: 0.13737528 au : 1.0004 S( 1) --> V( 1) amplitude = 0.9958 alpha Excited state 13: excitation energy (eV) = 27.2133 Total energy for state 13: 0.26502925 au : 0.9878 S( 2) --> V( 8) amplitude = 0.9998 alpha Excited state 14: excitation energy (eV) = 28.8613 Total energy for state 14: 0.32559326 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9992 alpha Excited state 15: excitation energy (eV) = 28.8613 Total energy for state 15: 0.32559326 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9992 alpha Excited state 16: excitation energy (eV) = 29.4348 Total energy for state 16: 0.34666794 au : 1.0000 S( 2) --> V( 9) amplitude = 0.9997 alpha Excited state 17: excitation energy (eV) = 31.6371 Total energy for state 17: 0.42760203 au : 0.9078 S( 1) --> V( 4) amplitude = 0.9957 alpha Excited state 18: excitation energy (eV) = 37.3349 Total energy for state 18: 0.63699276 au : 0.9986 S( 2) --> V( 10) amplitude = 0.9919 alpha Excited state 19: excitation energy (eV) = 38.1439 Total energy for state 19: 0.66672208 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9998 alpha Excited state 20: excitation energy (eV) = 38.1439 Total energy for state 20: 0.66672208 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9998 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.86s System time 0.00s Wall time 1.07s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7327 -0.0922 -- Virtual -- 0.0561 0.2223 0.2223 0.2541 0.5313 0.5540 0.5540 0.7637 0.8848 1.0425 1.3369 1.3369 1.5823 1.5823 1.7363 1.8729 1.8729 2.2237 2.2237 2.2291 2.2291 2.3516 2.4634 2.8295 3.0536 3.0536 3.1085 3.7505 3.7505 4.1584 4.6593 4.6593 4.7584 5.1822 5.1822 5.9085 5.9085 6.3874 6.3874 6.8124 6.8238 6.8238 6.9002 6.9002 7.0671 7.2397 7.2397 7.3395 7.3397 7.9730 7.9730 8.1449 8.8362 9.2291 9.2296 9.2541 9.2541 9.2906 9.3276 9.3276 9.5954 12.4633 12.9438 13.0716 13.0716 16.5311 26.0672 27.5446 -------------------------------------------------------------- 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 -3.2209 XY 0.0000 YY -3.2209 XZ -0.0000 YZ -0.0000 ZZ -8.0131 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 -5.5706 XXXY 0.0000 XXYY -1.8569 XYYY 0.0000 YYYY -5.5706 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -5.5040 XYZZ 0.0000 YYZZ -5.5040 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -28.2710 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:192021FriJan2216:14:192021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.65\\\@ Total job time: 4.98s(wall), 4.57s(cpu) Fri Jan 22 16:14:19 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************