Running Job 1 of 1 h2_0.55.inp qchem h2_0.55.inp_27797.0 /mnt/beegfs/tmpdir/qchem27797/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.55.inp_27797.0 /mnt/beegfs/tmpdir/qchem27797/ 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 16:31:34 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27797// 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 0.55 $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 -0.2750000000 2 H 0.0000000000 0.0000000000 0.2750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.96214038 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) 0.550000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 9.95E-06 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 0.8250596376 1.19e-03 2 19.2035045307 1.60e-01 3 19.2020018055 1.60e-01 4 19.2013785935 1.60e-01 5 19.2015308987 1.60e-01 6 19.2021900058 1.60e-01 7 19.2022173061 1.60e-01 8 19.2022145789 1.60e-01 9 19.2025431255 1.60e-01 10 19.2023966145 1.60e-01 11 19.2021335737 1.60e-01 12 19.2021944854 1.60e-01 13 19.2018635865 1.60e-01 14 19.2046435345 1.60e-01 15 19.2025647866 1.60e-01 16 19.2023490246 1.60e-01 17 -0.6067904968 2.79e-03 18 -0.6367416343 1.91e-04 19 -0.6369975086 5.42e-05 20 -0.6370227011 7.50e-06 21 -0.6370239057 2.44e-06 22 -0.6370241743 7.92e-07 23 -0.6370242028 1.75e-08 24 -0.6370242028 1.39e-09 25 -0.6370242028 1.76e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.45s wall 4.00s = 2.000000000 SCF energy in the final basis set = -0.6370242028 Total energy in the final basis set = -0.6370242028 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 0.055334 0.006267 2 0 20 0.002257 0.000556 3 9 11 0.000076 0.000019 4 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -8.4271 Total energy for state 1: -0.94671325 au : 0.0400 S( 2) --> S( 1) amplitude = 0.9984 alpha Excited state 2: excitation energy (eV) = 3.5627 Total energy for state 2: -0.50609599 au : 1.2064 S( 2) --> S( 2) amplitude = 0.9884 alpha Excited state 3: excitation energy (eV) = 4.6463 Total energy for state 3: -0.46627511 au : 0.9740 S( 2) --> V( 1) amplitude = 0.9978 alpha Excited state 4: excitation energy (eV) = 7.9545 Total energy for state 4: -0.34470274 au : 0.8685 S( 1) --> S( 1) amplitude = 0.9680 alpha Excited state 5: excitation energy (eV) = 9.6414 Total energy for state 5: -0.28270948 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9997 alpha Excited state 6: excitation energy (eV) = 9.6414 Total energy for state 6: -0.28270948 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9997 alpha Excited state 7: excitation energy (eV) = 12.9853 Total energy for state 7: -0.15982232 au : 0.9277 S( 1) --> S( 1) amplitude = 0.1506 alpha S( 2) --> V( 4) amplitude = 0.9837 alpha Excited state 8: excitation energy (eV) = 18.8497 Total energy for state 8: 0.05568960 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9986 alpha Excited state 9: excitation energy (eV) = 18.8497 Total energy for state 9: 0.05568960 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9986 alpha Excited state 10: excitation energy (eV) = 18.9690 Total energy for state 10: 0.06007251 au : 0.9907 S( 2) --> V( 7) amplitude = 0.9949 alpha Excited state 11: excitation energy (eV) = 24.1696 Total energy for state 11: 0.25119265 au : 0.9651 S( 1) --> S( 2) amplitude = -0.1529 alpha S( 2) --> V( 8) amplitude = 0.9865 alpha Excited state 12: excitation energy (eV) = 24.7584 Total energy for state 12: 0.27282902 au : 0.0488 S( 1) --> S( 2) amplitude = 0.9609 alpha S( 1) --> V( 4) amplitude = -0.2055 alpha S( 2) --> V( 8) amplitude = 0.1586 alpha Excited state 13: excitation energy (eV) = 25.3447 Total energy for state 13: 0.29437503 au : 1.0016 S( 1) --> S( 1) amplitude = -0.1567 alpha S( 1) --> V( 1) amplitude = 0.9799 alpha Excited state 14: excitation energy (eV) = 27.0992 Total energy for state 14: 0.35885460 au : 0.9990 S( 2) --> V( 9) amplitude = 0.9970 alpha Excited state 15: excitation energy (eV) = 29.3303 Total energy for state 15: 0.44084516 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9965 alpha Excited state 16: excitation energy (eV) = 29.3303 Total energy for state 16: 0.44084516 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9965 alpha Excited state 17: excitation energy (eV) = 32.9817 Total energy for state 17: 0.57502978 au : 0.9850 S( 1) --> S( 2) amplitude = 0.2145 alpha S( 1) --> V( 4) amplitude = 0.9695 alpha Excited state 18: excitation energy (eV) = 36.4501 Total energy for state 18: 0.70249318 au : 0.9976 S( 2) --> V( 10) amplitude = 0.9922 alpha Excited state 19: excitation energy (eV) = 39.6134 Total energy for state 19: 0.81874088 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9987 alpha Excited state 20: excitation energy (eV) = 39.6134 Total energy for state 20: 0.81874088 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9987 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.98s System time 0.00s Wall time 1.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.9037 -0.1080 -- Virtual -- 0.0731 0.2693 0.2693 0.3181 0.5869 0.6113 0.6113 0.7871 0.9277 1.1761 1.3939 1.3939 1.6671 1.6671 1.8537 1.9542 1.9542 2.2990 2.2990 2.3361 2.3361 2.4929 2.5222 2.8743 3.3156 3.3669 3.3669 3.7884 3.7884 4.4903 5.1059 5.1059 5.1106 5.2956 5.2956 6.2717 6.2718 6.6283 6.6283 6.6558 6.6559 6.6758 6.8613 7.0135 7.0135 7.0204 7.0204 7.3957 7.3959 8.2874 8.4789 8.4789 8.7890 9.0470 9.5547 9.5547 9.7897 9.7897 10.2749 10.2755 10.4889 13.1210 13.1537 14.1722 14.1722 17.5609 26.5992 32.2165 -------------------------------------------------------------- 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 -3.3838 XY -0.0000 YY -3.3838 XZ 0.0000 YZ -0.0000 ZZ -8.7975 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 -6.1953 XXXY -0.0000 XXYY -2.0651 XYYY -0.0000 YYYY -6.1953 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -6.1670 XYZZ -0.0000 YYZZ -6.1670 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -31.5956 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:31:392021FriJan2216:31:392021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.55\\\@ Total job time: 5.04s(wall), 4.54s(cpu) Fri Jan 22 16:31:39 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************