Running Job 1 of 1 h2_1.95.inp qchem h2_1.95.inp_2239.0 /mnt/beegfs/tmpdir/qchem2239/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.95.inp_2239.0 /mnt/beegfs/tmpdir/qchem2239/ 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 16:33:38 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem2239// 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 1.95 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -0.9750000000 2 H 0.0000000000 0.0000000000 0.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.27137293 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) 1.950000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.46E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000020 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.1945573375 8.19e-04 2 -0.9510668295 8.36e-03 3 -0.9525758553 8.11e-03 4 -0.9747336320 3.67e-03 5 -0.9848767328 1.99e-04 6 -0.9849481695 3.61e-05 7 -0.9849500914 8.09e-07 8 -0.9849500927 2.84e-07 9 -0.9849500928 9.90e-09 10 -0.9849500928 2.96e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.52s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9849500928 Total energy in the final basis set = -0.9849500928 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 0.055014 0.004160 2 0 20 0.002263 0.000444 3 7 13 0.000044 0.000005 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.5467 Total energy for state 1: -0.85461132 au : 0.0430 S( 1) --> S( 2) amplitude = -0.2591 alpha S( 2) --> S( 1) amplitude = 0.9393 alpha S( 2) --> V( 1) amplitude = -0.1750 alpha Excited state 2: excitation energy (eV) = 5.0450 Total energy for state 2: -0.79955076 au : 1.9652 S( 1) --> S( 1) amplitude = 0.7042 alpha S( 1) --> V( 1) amplitude = -0.1645 alpha S( 2) --> S( 2) amplitude = -0.6491 alpha S( 2) --> V( 2) amplitude = -0.2280 alpha Excited state 3: excitation energy (eV) = 8.7895 Total energy for state 3: -0.66194059 au : 0.1661 S( 1) --> S( 1) amplitude = 0.6750 alpha S( 2) --> S( 2) amplitude = 0.7298 alpha Excited state 4: excitation energy (eV) = 10.4624 Total energy for state 4: -0.60046329 au : 0.1705 S( 1) --> S( 2) amplitude = 0.9116 alpha S( 1) --> V( 2) amplitude = 0.1967 alpha S( 2) --> S( 1) amplitude = 0.3109 alpha Excited state 5: excitation energy (eV) = 13.4093 Total energy for state 5: -0.49216554 au : 0.9454 S( 1) --> S( 2) amplitude = -0.2432 alpha S( 1) --> V( 2) amplitude = 0.2257 alpha S( 2) --> V( 1) amplitude = 0.9297 alpha Excited state 6: excitation energy (eV) = 14.2567 Total energy for state 6: -0.46102441 au : 0.9948 S( 1) --> S( 1) amplitude = 0.2019 alpha S( 1) --> V( 1) amplitude = 0.4575 alpha S( 2) --> S( 2) amplitude = -0.1989 alpha S( 2) --> V( 2) amplitude = 0.8377 alpha Excited state 7: excitation energy (eV) = 17.1433 Total energy for state 7: -0.35494456 au : 1.0000 S( 1) --> V( 7) amplitude = -0.1839 alpha S( 2) --> V( 4) amplitude = 0.9824 alpha Excited state 8: excitation energy (eV) = 17.1433 Total energy for state 8: -0.35494456 au : 1.0000 S( 1) --> V( 6) amplitude = 0.1839 alpha S( 2) --> V( 3) amplitude = 0.9824 alpha Excited state 9: excitation energy (eV) = 17.1863 Total energy for state 9: -0.35336501 au : 0.9061 S( 1) --> V( 1) amplitude = 0.8661 alpha S( 2) --> V( 2) amplitude = -0.4826 alpha Excited state 10: excitation energy (eV) = 18.1270 Total energy for state 10: -0.31879377 au : 0.9060 S( 1) --> S( 2) amplitude = -0.1952 alpha S( 1) --> V( 2) amplitude = 0.9058 alpha S( 2) --> V( 1) amplitude = -0.2706 alpha S( 2) --> V( 5) amplitude = -0.2506 alpha Excited state 11: excitation energy (eV) = 19.3207 Total energy for state 11: -0.27492685 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8553 alpha S( 2) --> V( 7) amplitude = -0.5165 alpha Excited state 12: excitation energy (eV) = 19.3207 Total energy for state 12: -0.27492685 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8553 alpha S( 2) --> V( 6) amplitude = 0.5165 alpha Excited state 13: excitation energy (eV) = 19.4071 Total energy for state 13: -0.27175346 au : 0.9515 S( 1) --> V( 2) amplitude = 0.2514 alpha S( 2) --> V( 5) amplitude = 0.9544 alpha Excited state 14: excitation energy (eV) = 22.0615 Total energy for state 14: -0.17420304 au : 0.9778 S( 1) --> V( 5) amplitude = 0.9732 alpha S( 2) --> V( 8) amplitude = -0.1942 alpha Excited state 15: excitation energy (eV) = 22.4273 Total energy for state 15: -0.16076196 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5172 alpha S( 2) --> V( 7) amplitude = 0.8555 alpha Excited state 16: excitation energy (eV) = 22.4273 Total energy for state 16: -0.16076196 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5172 alpha S( 2) --> V( 6) amplitude = 0.8555 alpha Excited state 17: excitation energy (eV) = 24.7576 Total energy for state 17: -0.07512629 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9821 alpha S( 2) --> V( 4) amplitude = 0.1848 alpha Excited state 18: excitation energy (eV) = 24.7576 Total energy for state 18: -0.07512629 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9821 alpha S( 2) --> V( 3) amplitude = -0.1848 alpha Excited state 19: excitation energy (eV) = 28.6740 Total energy for state 19: 0.06880158 au : 1.0002 S( 1) --> V( 5) amplitude = 0.1912 alpha S( 2) --> V( 8) amplitude = 0.9771 alpha Excited state 20: excitation energy (eV) = 31.5069 Total energy for state 20: 0.17290853 au : 0.9999 S( 1) --> V( 8) amplitude = 0.9853 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.06s System time 0.00s Wall time 1.32s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4382 -0.3301 -- Virtual -- 0.1922 0.2141 0.3389 0.3389 0.3904 0.4865 0.4865 0.7381 1.0173 1.0776 1.4905 1.6861 1.6861 1.7329 1.7329 1.7633 1.7633 1.8818 1.8964 1.8964 1.9665 1.9665 2.0410 2.2168 2.2168 2.8187 2.8632 2.9356 4.1925 4.2203 4.2203 4.3316 4.3316 4.5793 5.7875 5.7875 5.8289 5.8476 5.8477 5.8633 5.8633 5.8653 5.8653 5.8792 5.8792 5.9657 5.9657 6.2370 7.7889 7.7889 7.8626 7.8628 7.9111 7.9112 7.9327 8.0967 8.0967 8.6733 9.2993 9.3755 9.4353 9.4353 9.4932 9.4932 9.5799 9.6968 22.1505 22.8435 -------------------------------------------------------------- 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 -2.6624 XY 0.0000 YY -2.6624 XZ 0.0000 YZ -0.0000 ZZ -3.3480 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 -3.3501 XXXY 0.0000 XXYY -1.1167 XYYY 0.0000 YYYY -3.3501 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.0310 XYZZ 0.0000 YYZZ -4.0310 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -21.6634 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:412021FriJan2216:33:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.95\\\@ Total job time: 3.15s(wall), 2.69s(cpu) Fri Jan 22 16:33:41 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************