Running Job 1 of 1 h2_2.00.inp qchem h2_2.00.inp_2861.0 /mnt/beegfs/tmpdir/qchem2861/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.00.inp_2861.0 /mnt/beegfs/tmpdir/qchem2861/ 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 16:33:41 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem2861// 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 2.00 $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 -1.0000000000 2 H 0.0000000000 0.0000000000 1.0000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.26458861 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) 2.000000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.50E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000021 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 0.1883608903 8.13e-04 2 -0.9532364344 8.32e-03 3 -0.9547206301 8.07e-03 4 -0.9771195707 3.49e-03 5 -0.9863671241 1.55e-04 6 -0.9864114051 3.60e-05 7 -0.9864132343 7.10e-07 8 -0.9864132354 2.68e-07 9 -0.9864132354 1.03e-08 10 -0.9864132354 2.41e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.51s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9864132354 Total energy in the final basis set = -0.9864132354 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 0.054675 0.004173 2 0 20 0.002186 0.000391 3 7 13 0.000043 0.000005 4 20 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) = 3.6796 Total energy for state 1: -0.85118959 au : 0.0428 S( 1) --> S( 2) amplitude = -0.2746 alpha S( 2) --> S( 1) amplitude = 0.9343 alpha S( 2) --> V( 1) amplitude = -0.1752 alpha Excited state 2: excitation energy (eV) = 5.0343 Total energy for state 2: -0.80140678 au : 1.9650 S( 1) --> S( 1) amplitude = 0.7074 alpha S( 1) --> V( 1) amplitude = -0.1651 alpha S( 2) --> S( 2) amplitude = -0.6464 alpha S( 2) --> V( 2) amplitude = -0.2252 alpha Excited state 3: excitation energy (eV) = 8.8291 Total energy for state 3: -0.66195093 au : 0.1662 S( 1) --> S( 1) amplitude = 0.6731 alpha S( 2) --> S( 2) amplitude = 0.7318 alpha Excited state 4: excitation energy (eV) = 10.3449 Total energy for state 4: -0.60624347 au : 0.1683 S( 1) --> S( 2) amplitude = 0.9100 alpha S( 1) --> V( 2) amplitude = 0.1903 alpha S( 2) --> S( 1) amplitude = 0.3249 alpha Excited state 5: excitation energy (eV) = 13.5467 Total energy for state 5: -0.48857946 au : 0.9488 S( 1) --> S( 2) amplitude = -0.2372 alpha S( 1) --> V( 2) amplitude = 0.2483 alpha S( 2) --> V( 1) amplitude = 0.9252 alpha Excited state 6: excitation energy (eV) = 14.2869 Total energy for state 6: -0.46137820 au : 0.9994 S( 1) --> S( 1) amplitude = 0.1989 alpha S( 1) --> V( 1) amplitude = 0.4725 alpha S( 2) --> S( 2) amplitude = -0.1998 alpha S( 2) --> V( 2) amplitude = 0.8298 alpha Excited state 7: excitation energy (eV) = 17.2126 Total energy for state 7: -0.35386261 au : 0.9030 S( 1) --> V( 1) amplitude = 0.8584 alpha S( 2) --> V( 2) amplitude = -0.4967 alpha Excited state 8: excitation energy (eV) = 17.2973 Total energy for state 8: -0.35075080 au : 1.0000 S( 1) --> V( 7) amplitude = 0.1961 alpha S( 2) --> V( 4) amplitude = 0.9800 alpha Excited state 9: excitation energy (eV) = 17.2973 Total energy for state 9: -0.35075080 au : 1.0000 S( 1) --> V( 6) amplitude = -0.1961 alpha S( 2) --> V( 3) amplitude = 0.9800 alpha Excited state 10: excitation energy (eV) = 18.0430 Total energy for state 10: -0.32334433 au : 0.9054 S( 1) --> S( 2) amplitude = -0.1881 alpha S( 1) --> V( 2) amplitude = 0.9020 alpha S( 2) --> V( 1) amplitude = -0.2908 alpha S( 2) --> V( 5) amplitude = 0.2479 alpha Excited state 11: excitation energy (eV) = 19.2905 Total energy for state 11: -0.27749928 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8540 alpha S( 2) --> V( 7) amplitude = 0.5188 alpha Excited state 12: excitation energy (eV) = 19.2905 Total energy for state 12: -0.27749927 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8540 alpha S( 2) --> V( 6) amplitude = -0.5188 alpha Excited state 13: excitation energy (eV) = 19.3006 Total energy for state 13: -0.27713060 au : 0.9512 S( 1) --> V( 2) amplitude = -0.2474 alpha S( 2) --> V( 5) amplitude = 0.9548 alpha Excited state 14: excitation energy (eV) = 21.7620 Total energy for state 14: -0.18667500 au : 0.9766 S( 1) --> V( 5) amplitude = 0.9733 alpha S( 2) --> V( 8) amplitude = 0.1923 alpha Excited state 15: excitation energy (eV) = 22.4428 Total energy for state 15: -0.16165436 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5195 alpha S( 2) --> V( 7) amplitude = 0.8541 alpha Excited state 16: excitation energy (eV) = 22.4428 Total energy for state 16: -0.16165436 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5195 alpha S( 2) --> V( 6) amplitude = 0.8541 alpha Excited state 17: excitation energy (eV) = 24.5769 Total energy for state 17: -0.08322844 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9797 alpha S( 2) --> V( 4) amplitude = -0.1970 alpha Excited state 18: excitation energy (eV) = 24.5769 Total energy for state 18: -0.08322844 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9797 alpha S( 2) --> V( 3) amplitude = 0.1970 alpha Excited state 19: excitation energy (eV) = 28.5390 Total energy for state 19: 0.06237603 au : 1.0002 S( 1) --> V( 5) amplitude = -0.1892 alpha S( 2) --> V( 8) amplitude = 0.9776 alpha Excited state 20: excitation energy (eV) = 31.1767 Total energy for state 20: 0.15930848 au : 0.9999 S( 1) --> V( 8) amplitude = 0.9858 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.07s System time 0.00s Wall time 1.30s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4344 -0.3338 -- Virtual -- 0.1937 0.2136 0.3411 0.3411 0.3832 0.4820 0.4820 0.7289 1.0140 1.0772 1.5127 1.6833 1.6833 1.7298 1.7298 1.7823 1.7823 1.8637 1.9024 1.9025 1.9611 1.9611 2.0108 2.1875 2.1875 2.7644 2.8718 2.9302 4.1596 4.2265 4.2265 4.3270 4.3270 4.5946 5.8076 5.8076 5.8335 5.8530 5.8531 5.8640 5.8640 5.8653 5.8653 5.8746 5.8747 5.9391 5.9391 6.1457 7.7915 7.7915 7.8664 7.8666 7.8929 7.9072 7.9073 8.0711 8.0711 8.6063 9.2982 9.3708 9.4349 9.4349 9.4927 9.4927 9.5331 9.6997 22.0643 22.8337 -------------------------------------------------------------- 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 -2.6695 XY 0.0000 YY -2.6695 XZ 0.0000 YZ -0.0000 ZZ -3.3030 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 -3.3670 XXXY 0.0000 XXYY -1.1223 XYYY 0.0000 YYYY -3.3670 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.1474 XYZZ 0.0000 YYZZ -4.1474 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.3204 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:442021FriJan2216:33:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2\\\@ Total job time: 3.12s(wall), 2.68s(cpu) Fri Jan 22 16:33:44 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************