Running Job 1 of 1 h2_2,45.inp qchem h2_2,45.inp_31031.0 /mnt/beegfs/tmpdir/qchem31031/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,45.inp_31031.0 /mnt/beegfs/tmpdir/qchem31031/ 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 11:50:58 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31031// 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 2.45 $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 -1.2250000000 2 H 0.0000000000 0.0000000000 1.2250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.21599070 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) 2.450000 A cutoff of 1.0D-12 yielded 209 shell pairs There are 2652 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000032 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 0.1352844404 7.56e-04 2 -0.9647878228 2.12e-03 3 -0.9591724283 2.35e-03 4 -0.9855936090 9.47e-04 5 -0.9914839990 5.31e-05 6 -0.9915032769 2.32e-06 7 -0.9915033156 2.02e-08 8 -0.9915033156 1.95e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.92s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9915033156 Total energy in the final basis set = -0.9915033156 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) = 7.2488 Total energy for state 1: -0.72511567 au : 0.1589 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 8.4767 Total energy for state 2: -0.67999073 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 9.0634 Total energy for state 3: -0.65843059 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 10.2913 Total energy for state 4: -0.61330564 au : 0.2076 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 16.1091 Total energy for state 5: -0.39950490 au : 0.8649 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 16.6103 Total energy for state 6: -0.38108684 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 17.3370 Total energy for state 7: -0.35437996 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 17.8382 Total energy for state 8: -0.33596190 au : 0.8067 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 20.1469 Total energy for state 9: -0.25112006 au : 0.9911 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 20.2940 Total energy for state 10: -0.24571283 au : 1.0000 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 20.2940 Total energy for state 11: -0.24571283 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 21.3748 Total energy for state 12: -0.20599512 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 21.5219 Total energy for state 13: -0.20058789 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 21.5219 Total energy for state 14: -0.20058789 au : 1.0000 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 22.7983 Total energy for state 15: -0.15368267 au : 1.0000 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 22.7983 Total energy for state 16: -0.15368267 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 24.0262 Total energy for state 17: -0.10855772 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 24.0262 Total energy for state 18: -0.10855772 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 28.1589 Total energy for state 19: 0.04331706 au : 1.0000 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 29.3868 Total energy for state 20: 0.08844200 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 0.08s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.2924 -0.2473 -- Virtual -- 0.1524 0.1631 0.2643 0.2885 0.2885 0.3687 0.3687 0.5566 0.8814 0.9699 1.5431 1.5431 1.5953 1.6024 1.6024 1.6627 1.7323 1.7698 1.7698 1.7941 1.7942 1.8024 1.8026 1.8691 1.8691 2.2214 2.7499 2.7545 4.0862 4.0862 4.1268 4.1268 4.1814 4.2322 5.6761 5.6761 5.6762 5.6762 5.6765 5.6765 5.6765 5.6765 5.6765 5.6765 5.6795 5.6802 5.6802 5.7156 7.5828 7.6231 7.6231 7.6484 7.6485 7.6540 7.6542 7.6906 7.6906 7.9061 9.0356 9.0363 9.2085 9.2085 9.2252 9.2286 9.2286 9.3145 22.0148 22.1955 -------------------------------------------------------------- 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 -2.7994 XY -0.0000 YY -2.7994 XZ 0.0000 YZ 0.0000 ZZ -3.1265 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 -3.7646 XXXY -0.0000 XXYY -1.2549 XYYY -0.0000 YYYY -3.7646 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.6518 XYZZ -0.0000 YYZZ -5.6518 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.7890 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\WedJan2011:50:592021WedJan2011:50:592021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.45\\\@ Total job time: 1.32s(wall), 1.04s(cpu) Wed Jan 20 11:50:59 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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