Running Job 1 of 1 h2_0.75.inp qchem h2_0.75.inp_32297.0 /mnt/beegfs/tmpdir/qchem32297/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_32297.0 /mnt/beegfs/tmpdir/qchem32297/ 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 16:31:56 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem32297// 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 0.75 $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 -0.3750000000 2 H 0.0000000000 0.0000000000 0.3750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.70556961 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) 0.750000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 3.24E-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 0.5909091064 1.08e-03 2 16.1712517207 1.64e-01 3 16.1636063335 1.64e-01 4 16.1599858787 1.64e-01 5 16.1628405501 1.64e-01 6 16.1637332465 1.64e-01 7 16.1642393794 1.64e-01 8 16.1645547265 1.64e-01 9 16.1645687362 1.64e-01 10 16.1648794006 1.64e-01 11 16.1658889232 1.64e-01 12 16.1642878923 1.64e-01 13 16.1630705408 1.64e-01 14 16.1666474577 1.64e-01 15 16.1651041743 1.64e-01 16 16.1647908182 1.64e-01 17 -0.7661305198 3.94e-03 18 -0.7822678220 3.74e-04 19 -0.7831455005 8.67e-05 20 -0.7833175395 2.68e-05 21 -0.7833397996 2.68e-06 22 -0.7833399859 2.90e-07 23 -0.7833399871 2.68e-08 24 -0.7833399871 4.34e-09 25 -0.7833399871 2.77e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.48s wall 4.00s = 2.000000000 SCF energy in the final basis set = -0.7833399871 Total energy in the final basis set = -0.7833399871 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 0.058214 0.005169 2 0 20 0.003310 0.001389 3 8 12 0.000057 0.000022 4 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -5.5067 Total energy for state 1: -0.98570932 au : 0.0388 S( 2) --> S( 1) amplitude = 0.9952 alpha Excited state 2: excitation energy (eV) = 4.1258 Total energy for state 2: -0.63171867 au : 1.3905 S( 1) --> S( 1) amplitude = 0.2100 alpha S( 2) --> S( 2) amplitude = 0.9649 alpha S( 2) --> V( 4) amplitude = 0.1535 alpha Excited state 3: excitation energy (eV) = 6.1740 Total energy for state 3: -0.55644954 au : 0.9714 S( 2) --> V( 1) amplitude = 0.9948 alpha Excited state 4: excitation energy (eV) = 7.6646 Total energy for state 4: -0.50167174 au : 0.7388 S( 1) --> S( 1) amplitude = 0.9394 alpha S( 1) --> V( 1) amplitude = 0.1756 alpha S( 2) --> S( 2) amplitude = -0.2353 alpha S( 2) --> V( 4) amplitude = 0.1605 alpha Excited state 5: excitation energy (eV) = 10.8824 Total energy for state 5: -0.38342024 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9993 alpha Excited state 6: excitation energy (eV) = 10.8824 Total energy for state 6: -0.38342024 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9993 alpha Excited state 7: excitation energy (eV) = 13.0371 Total energy for state 7: -0.30423472 au : 0.8771 S( 1) --> S( 1) amplitude = -0.1952 alpha S( 2) --> V( 4) amplitude = 0.9727 alpha Excited state 8: excitation energy (eV) = 19.1586 Total energy for state 8: -0.07927598 au : 0.7899 S( 1) --> S( 2) amplitude = -0.4424 alpha S( 2) --> V( 7) amplitude = 0.8845 alpha Excited state 9: excitation energy (eV) = 19.5042 Total energy for state 9: -0.06657309 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9940 alpha Excited state 10: excitation energy (eV) = 19.5042 Total energy for state 10: -0.06657309 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9940 alpha Excited state 11: excitation energy (eV) = 20.7359 Total energy for state 11: -0.02130902 au : 0.2668 S( 1) --> S( 2) amplitude = 0.8676 alpha S( 1) --> V( 4) amplitude = 0.1755 alpha S( 2) --> V( 7) amplitude = 0.4622 alpha Excited state 12: excitation energy (eV) = 21.9537 Total energy for state 12: 0.02344538 au : 1.0008 S( 1) --> S( 1) amplitude = -0.1800 alpha S( 1) --> V( 1) amplitude = 0.9778 alpha Excited state 13: excitation energy (eV) = 26.0464 Total energy for state 13: 0.17384766 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9926 alpha Excited state 14: excitation energy (eV) = 26.0464 Total energy for state 14: 0.17384766 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9926 alpha Excited state 15: excitation energy (eV) = 26.7512 Total energy for state 15: 0.19974681 au : 0.9921 S( 2) --> V( 8) amplitude = 0.9929 alpha Excited state 16: excitation energy (eV) = 28.3010 Total energy for state 16: 0.25670233 au : 0.9448 S( 1) --> S( 2) amplitude = -0.2204 alpha S( 1) --> V( 4) amplitude = 0.9628 alpha Excited state 17: excitation energy (eV) = 28.3913 Total energy for state 17: 0.26002051 au : 0.9999 S( 2) --> V( 9) amplitude = 0.9954 alpha Excited state 18: excitation energy (eV) = 34.6675 Total energy for state 18: 0.49066839 au : 0.9950 S( 1) --> V( 7) amplitude = 0.2087 alpha S( 2) --> V( 10) amplitude = 0.9689 alpha Excited state 19: excitation energy (eV) = 35.4914 Total energy for state 19: 0.52094516 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9987 alpha Excited state 20: excitation energy (eV) = 35.4914 Total energy for state 20: 0.52094516 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9987 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.02s System time 0.00s Wall time 1.25s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7504 -0.1429 -- Virtual -- 0.1042 0.2793 0.2844 0.2844 0.5793 0.6040 0.6040 0.8526 0.9411 1.0978 1.4345 1.4345 1.6706 1.6706 1.8013 1.9492 1.9492 2.2581 2.2581 2.3026 2.3026 2.3879 2.6155 2.9657 3.0416 3.0416 3.1779 3.9275 3.9275 4.1789 4.5955 4.5955 4.7498 5.3368 5.3368 5.8122 5.8122 6.3827 6.3827 7.0042 7.0042 7.1802 7.2523 7.2523 7.2974 7.2974 7.3841 7.5705 7.5706 7.9316 7.9316 8.2954 8.7040 8.7041 9.0261 9.1205 9.3644 9.3644 9.4328 9.4328 9.5522 11.9439 12.2083 12.2083 12.5700 15.6294 25.0975 25.4470 -------------------------------------------------------------- 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 -3.0193 XY 0.0000 YY -3.0193 XZ 0.0000 YZ 0.0000 ZZ -7.0656 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 -4.8196 XXXY 0.0000 XXYY -1.6065 XYYY 0.0000 YYYY -4.8196 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.7044 XYZZ 0.0000 YYZZ -4.7044 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -24.1679 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:012021FriJan2216:32:012021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.75\\\@ Total job time: 5.08s(wall), 4.61s(cpu) Fri Jan 22 16:32:01 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************