Running Job 1 of 1 h2_2,15.inp qchem h2_2,15.inp_22909.0 /mnt/beegfs/tmpdir/qchem22909/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,15.inp_22909.0 /mnt/beegfs/tmpdir/qchem22909/ 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 Thu Dec 17 15:29:49 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem22909// 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 2.15 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.0750000000 2 H 0.0000000000 0.0000000000 1.0750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.24612894 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) 2.150000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.62E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000025 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 0.1658492115 7.84e-04 2 -0.9738331433 2.64e-03 3 -0.9732797406 2.68e-03 4 -0.9948387530 7.03e-04 5 -0.9971533165 3.59e-05 6 -0.9971600894 3.49e-07 7 -0.9971600901 9.87e-08 8 -0.9971600902 6.03e-09 9 -0.9971600902 2.16e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.26s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9971600902 Total energy in the final basis set = -0.9971600902 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 16 0.018941 0.001858 2 0 16 0.000580 0.000128 3 13 3 0.000010 0.000003 4 16 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 6.0642 Total energy for state 1: -0.77430474 au : 0.1049 S( 1) --> S( 2) amplitude = -0.1511 alpha S( 2) --> S( 1) amplitude = 0.9848 alpha Excited state 2: excitation energy (eV) = 7.6151 Total energy for state 2: -0.71731121 au : 1.8669 S( 1) --> S( 1) amplitude = 0.7846 alpha S( 2) --> S( 2) amplitude = -0.6083 alpha Excited state 3: excitation energy (eV) = 9.0688 Total energy for state 3: -0.66388872 au : 0.2019 S( 1) --> S( 1) amplitude = 0.6139 alpha S( 2) --> S( 2) amplitude = 0.7883 alpha Excited state 4: excitation energy (eV) = 10.6845 Total energy for state 4: -0.60451060 au : 0.1821 S( 1) --> S( 2) amplitude = 0.9817 alpha S( 2) --> S( 1) amplitude = 0.1589 alpha Excited state 5: excitation energy (eV) = 15.0213 Total energy for state 5: -0.44513603 au : 0.9117 S( 1) --> V( 2) amplitude = 0.1834 alpha S( 2) --> V( 1) amplitude = 0.9771 alpha Excited state 6: excitation energy (eV) = 15.7777 Total energy for state 6: -0.41734049 au : 1.0537 S( 1) --> V( 1) amplitude = 0.3942 alpha S( 2) --> V( 2) amplitude = 0.9106 alpha Excited state 7: excitation energy (eV) = 17.3825 Total energy for state 7: -0.35836527 au : 0.8903 S( 1) --> V( 1) amplitude = 0.9156 alpha S( 2) --> V( 2) amplitude = -0.3993 alpha Excited state 8: excitation energy (eV) = 18.1810 Total energy for state 8: -0.32902244 au : 0.8364 S( 1) --> V( 2) amplitude = 0.9753 alpha S( 2) --> V( 1) amplitude = -0.1915 alpha Excited state 9: excitation energy (eV) = 19.0733 Total energy for state 9: -0.29622975 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9945 alpha Excited state 10: excitation energy (eV) = 19.0733 Total energy for state 10: -0.29622974 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9945 alpha Excited state 11: excitation energy (eV) = 20.2293 Total energy for state 11: -0.25374627 au : 0.9873 S( 2) --> V( 5) amplitude = 0.9951 alpha Excited state 12: excitation energy (eV) = 20.9202 Total energy for state 12: -0.22835622 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9456 alpha S( 2) --> V( 7) amplitude = 0.3249 alpha Excited state 13: excitation energy (eV) = 20.9202 Total energy for state 13: -0.22835622 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9456 alpha S( 2) --> V( 6) amplitude = 0.3249 alpha Excited state 14: excitation energy (eV) = 22.2093 Total energy for state 14: -0.18098314 au : 0.9923 S( 1) --> V( 5) amplitude = 0.9957 alpha Excited state 15: excitation energy (eV) = 22.8079 Total energy for state 15: -0.15898673 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3250 alpha S( 2) --> V( 7) amplitude = 0.9456 alpha Excited state 16: excitation energy (eV) = 22.8079 Total energy for state 16: -0.15898673 au : 1.0000 S( 1) --> V( 3) amplitude = -0.3250 alpha S( 2) --> V( 6) amplitude = 0.9456 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 1.65s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3582 -0.2833 -- Virtual -- 0.1646 0.1795 0.2972 0.2972 0.3127 0.4151 0.4151 0.6427 0.9349 1.0096 1.5494 1.5928 1.5928 1.6429 1.6429 1.7266 1.7517 1.7517 1.8284 1.8285 1.8397 1.8608 1.8609 2.0214 2.0214 2.5159 2.7983 2.8185 4.0361 4.1374 4.1374 4.2050 4.2050 4.4787 5.7177 5.7255 5.7255 5.7409 5.7411 5.7445 5.7445 5.7448 5.7448 5.7471 5.7473 5.7730 5.7730 5.8608 7.6642 7.6646 7.6646 7.7279 7.7280 7.7507 7.7509 7.8582 7.8582 8.2769 9.1280 9.1730 9.2702 9.2889 9.2889 9.3347 9.3347 9.5346 21.8091 22.6137 -------------------------------------------------------------- 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 -2.7365 XY -0.0000 YY -2.7365 XZ 0.0000 YZ -0.0000 ZZ -3.2475 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 -3.5669 XXXY -0.0000 XXYY -1.1890 XYYY -0.0000 YYYY -3.5669 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.6504 XYZZ -0.0000 YYZZ -4.6504 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -25.0892 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:29:552020ThuDec1715:29:552020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.15\\\@ Total job time: 6.15s(wall), 2.19s(cpu) Thu Dec 17 15:29:55 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************