Running Job 1 of 1 h2_1,50.inp qchem h2_1,50.inp_19128.0 /mnt/beegfs/tmpdir/qchem19128/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,50.inp_19128.0 /mnt/beegfs/tmpdir/qchem19128/ 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 15:27:40 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem19128// 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 1.50 $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 -0.7500000000 2 H 0.0000000000 0.0000000000 0.7500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.35278481 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) 1.500000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 9.05E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000012 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 0.2632643067 8.81e-04 2 -0.9312385444 3.07e-03 3 -0.9306448990 3.10e-03 4 -0.9609180455 1.16e-03 5 -0.9677424988 5.88e-05 6 -0.9677631080 4.89e-07 7 -0.9677631098 1.43e-07 8 -0.9677631099 6.98e-09 9 -0.9677631099 4.63e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.25s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9677631099 Total energy in the final basis set = -0.9677631099 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 0.019686 0.001763 2 0 16 0.000584 0.000251 3 13 3 0.000009 0.000004 4 16 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) = 3.7922 Total energy for state 1: -0.82840369 au : 0.0907 S( 2) --> S( 1) amplitude = 0.9952 alpha Excited state 2: excitation energy (eV) = 7.6338 Total energy for state 2: -0.68722731 au : 1.6715 S( 1) --> S( 1) amplitude = -0.4254 alpha S( 2) --> S( 2) amplitude = 0.8974 alpha Excited state 3: excitation energy (eV) = 9.0844 Total energy for state 3: -0.63391837 au : 0.4057 S( 1) --> S( 1) amplitude = 0.8976 alpha S( 2) --> S( 2) amplitude = 0.4332 alpha Excited state 4: excitation energy (eV) = 12.5709 Total energy for state 4: -0.50579177 au : 0.8775 S( 1) --> S( 2) amplitude = 0.2281 alpha S( 2) --> V( 1) amplitude = 0.9665 alpha Excited state 5: excitation energy (eV) = 13.1680 Total energy for state 5: -0.48384653 au : 0.2609 S( 1) --> S( 2) amplitude = 0.9668 alpha S( 2) --> V( 1) amplitude = -0.2377 alpha Excited state 6: excitation energy (eV) = 15.2832 Total energy for state 6: -0.40611747 au : 0.9822 S( 1) --> V( 1) amplitude = 0.1783 alpha S( 2) --> V( 2) amplitude = 0.9758 alpha Excited state 7: excitation energy (eV) = 16.8732 Total energy for state 7: -0.34768416 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9991 alpha Excited state 8: excitation energy (eV) = 16.8732 Total energy for state 8: -0.34768416 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9991 alpha Excited state 9: excitation energy (eV) = 17.7971 Total energy for state 9: -0.31373220 au : 0.9484 S( 1) --> V( 1) amplitude = 0.9796 alpha S( 2) --> V( 2) amplitude = -0.1855 alpha Excited state 10: excitation energy (eV) = 20.4939 Total energy for state 10: -0.21462541 au : 0.8090 S( 1) --> V( 2) amplitude = 0.9767 alpha S( 2) --> V( 5) amplitude = -0.1775 alpha Excited state 11: excitation energy (eV) = 21.5450 Total energy for state 11: -0.17600027 au : 0.9839 S( 1) --> V( 2) amplitude = 0.1794 alpha S( 2) --> V( 5) amplitude = 0.9825 alpha Excited state 12: excitation energy (eV) = 21.7213 Total energy for state 12: -0.16951875 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9050 alpha S( 2) --> V( 7) amplitude = -0.4252 alpha Excited state 13: excitation energy (eV) = 21.7213 Total energy for state 13: -0.16951875 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9050 alpha S( 2) --> V( 6) amplitude = 0.4252 alpha Excited state 14: excitation energy (eV) = 22.9023 Total energy for state 14: -0.12611882 au : 1.0000 S( 1) --> V( 4) amplitude = 0.4253 alpha S( 2) --> V( 7) amplitude = 0.9050 alpha Excited state 15: excitation energy (eV) = 22.9023 Total energy for state 15: -0.12611882 au : 1.0000 S( 1) --> V( 3) amplitude = -0.4253 alpha S( 2) --> V( 6) amplitude = 0.9050 alpha Excited state 16: excitation energy (eV) = 26.6418 Total energy for state 16: 0.01130346 au : 0.9969 S( 1) --> V( 5) amplitude = 0.9936 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 4.67s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4182 -0.2267 -- Virtual -- 0.1407 0.1882 0.2688 0.2688 0.4138 0.4776 0.4776 0.7660 0.9547 1.0141 1.4142 1.5089 1.5089 1.7014 1.7014 1.7187 1.7187 1.7200 1.7200 1.9641 1.9641 2.0219 2.2942 2.4565 2.4565 2.7512 2.8085 3.3761 4.1130 4.1130 4.2332 4.2332 4.2590 4.5681 5.3526 5.3526 5.5184 5.5184 5.5831 5.7049 5.7049 5.7610 5.7610 5.9797 5.9797 6.6564 6.6564 7.6730 7.6782 7.6786 7.7840 7.7840 7.8124 7.8128 8.2049 8.2049 8.4104 8.8052 9.1104 9.2909 9.2909 9.3360 9.3360 9.4339 9.4499 9.8425 22.1623 23.1282 -------------------------------------------------------------- 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 -2.6493 XY 0.0000 YY -2.6493 XZ 0.0000 YZ -0.0000 ZZ -4.0355 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 -3.3810 XXXY 0.0000 XXYY -1.1270 XYYY 0.0000 YYYY -3.3810 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.4051 XYZZ 0.0000 YYZZ -3.4051 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -18.0690 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:492020ThuDec1715:27:492020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.5\\\@ Total job time: 8.96s(wall), 2.21s(cpu) Thu Dec 17 15:27:49 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************