Running Job 1 of 1 h2_0,80.inp qchem h2_0,80.inp_20338.0 /mnt/beegfs/tmpdir/qchem20338/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,80.inp_20338.0 /mnt/beegfs/tmpdir/qchem20338/ 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 3 15:58:09 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20338// 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 0.80 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.4000000000 2 H 0.0000000000 0.0000000000 0.4000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.66147151 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) 0.800000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.57E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 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 0.5506969519 1.06e-03 2 10.7167244737 1.39e-01 3 10.7107476998 1.39e-01 4 10.7098933500 1.39e-01 5 10.7094738291 1.39e-01 6 10.7077429509 1.39e-01 7 10.7055863453 1.39e-01 8 10.7060087914 1.39e-01 9 10.7044822421 1.39e-01 10 10.7000325462 1.39e-01 11 10.7012250637 1.39e-01 12 10.6938969027 1.39e-01 13 10.7013963944 1.39e-01 14 10.7008340258 1.39e-01 15 10.7010634344 1.39e-01 16 10.6985254465 1.39e-01 17 -0.7034541793 4.10e-03 18 -0.8014595714 8.14e-04 19 -0.8068708817 1.19e-04 20 -0.8070535041 2.74e-05 21 -0.8070721764 8.21e-06 22 -0.8070740865 5.37e-07 23 -0.8070740921 3.69e-08 24 -0.8070740922 4.03e-09 25 -0.8070740922 2.80e-10 Convergence criterion met --------------------------------------- SCF time: CPU 5.84s wall 7.00s = 2.000000000 SCF energy in the final basis set = -0.8070740922 Total energy in the final basis set = -0.8070740922 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 0.049350 0.005058 2 0 16 0.005624 0.002126 3 2 14 0.000095 0.000031 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) = -4.8268 Total energy for state 1: -0.98445715 au : 0.0388 S( 2) --> S( 1) amplitude = 0.9939 alpha Excited state 2: excitation energy (eV) = 4.2715 Total energy for state 2: -0.65010074 au : 1.4470 S( 1) --> S( 1) amplitude = 0.2424 alpha S( 2) --> S( 2) amplitude = 0.9547 alpha S( 2) --> V( 4) amplitude = 0.1672 alpha Excited state 3: excitation energy (eV) = 6.5872 Total energy for state 3: -0.56500065 au : 0.9707 S( 2) --> V( 1) amplitude = 0.9937 alpha Excited state 4: excitation energy (eV) = 7.6417 Total energy for state 4: -0.52624750 au : 0.6940 S( 1) --> S( 1) amplitude = 0.9289 alpha S( 1) --> V( 1) amplitude = 0.1813 alpha S( 2) --> S( 2) amplitude = -0.2710 alpha S( 2) --> V( 4) amplitude = 0.1598 alpha Excited state 5: excitation energy (eV) = 11.2247 Total energy for state 5: -0.39457415 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9992 alpha Excited state 6: excitation energy (eV) = 11.2247 Total energy for state 6: -0.39457415 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9992 alpha Excited state 7: excitation energy (eV) = 13.0683 Total energy for state 7: -0.32682311 au : 0.8669 S( 1) --> S( 1) amplitude = -0.2040 alpha S( 2) --> V( 4) amplitude = 0.9700 alpha Excited state 8: excitation energy (eV) = 18.8881 Total energy for state 8: -0.11294896 au : 0.4824 S( 1) --> S( 2) amplitude = 0.7096 alpha S( 1) --> V( 4) amplitude = 0.1968 alpha S( 2) --> V( 7) amplitude = -0.6743 alpha Excited state 9: excitation energy (eV) = 19.6647 Total energy for state 9: -0.08441022 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9914 alpha Excited state 10: excitation energy (eV) = 19.6647 Total energy for state 10: -0.08441022 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9914 alpha Excited state 11: excitation energy (eV) = 20.2509 Total energy for state 11: -0.06286749 au : 0.5863 S( 1) --> S( 2) amplitude = 0.6665 alpha S( 2) --> V( 7) amplitude = 0.7351 alpha Excited state 12: excitation energy (eV) = 21.2950 Total energy for state 12: -0.02449706 au : 1.0002 S( 1) --> S( 1) amplitude = -0.1847 alpha S( 1) --> V( 1) amplitude = 0.9766 alpha Excited state 13: excitation energy (eV) = 25.4108 Total energy for state 13: 0.12675432 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9901 alpha Excited state 14: excitation energy (eV) = 25.4108 Total energy for state 14: 0.12675433 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9901 alpha Excited state 15: excitation energy (eV) = 27.1727 Total energy for state 15: 0.19150441 au : 0.9610 S( 1) --> S( 2) amplitude = -0.1938 alpha S( 1) --> V( 4) amplitude = 0.7786 alpha S( 2) --> V( 8) amplitude = -0.5827 alpha Excited state 16: excitation energy (eV) = 27.5675 Total energy for state 16: 0.20601114 au : 0.9649 S( 1) --> V( 4) amplitude = 0.5720 alpha S( 2) --> V( 8) amplitude = 0.8101 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.66s System time 0.00s Wall time 4.63s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7192 -0.1530 -- Virtual -- 0.1115 0.2715 0.2882 0.2882 0.5762 0.6013 0.6013 0.8686 0.9356 1.0945 1.4458 1.4458 1.6744 1.6744 1.7879 1.9424 1.9424 2.2231 2.2231 2.2909 2.2909 2.3621 2.6414 2.9698 3.0158 3.0158 3.1704 3.9681 3.9681 4.1420 4.5439 4.5439 4.6800 5.3674 5.3674 5.7084 5.7084 6.3233 6.3233 7.0248 7.0248 7.1000 7.1000 7.2740 7.3546 7.3823 7.3823 7.6131 7.6133 7.9759 7.9759 8.2936 8.4424 8.4424 9.0174 9.0574 9.3769 9.3769 9.4163 9.4163 9.4173 11.5688 11.6869 11.6869 11.9845 14.7921 24.2644 25.2482 -------------------------------------------------------------- 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 -2.9387 XY -0.0000 YY -2.9387 XZ -0.0000 YZ 0.0000 ZZ -6.6863 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 -4.5296 XXXY -0.0000 XXYY -1.5099 XYYY -0.0000 YYYY -4.5296 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -4.4043 XYZZ -0.0000 YYZZ -4.4043 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -22.6886 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec315:58:242020ThuDec315:58:242020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.8\\\@ Total job time: 14.97s(wall), 7.66s(cpu) Thu Dec 3 15:58:24 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************