Running Job 1 of 1 h2_2.70.inp qchem h2_2.70.inp_11090.0 /mnt/beegfs/tmpdir/qchem11090/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.70.inp_11090.0 /mnt/beegfs/tmpdir/qchem11090/ 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 16:34:36 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem11090// 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 2.70 $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 -1.3500000000 2 H 0.0000000000 0.0000000000 1.3500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.19599156 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) 2.700000 A cutoff of 1.0D-12 yielded 205 shell pairs There are 2634 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000039 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 0.1257075020 7.46e-04 2 -0.9687798774 8.08e-03 3 -0.9700207851 7.85e-03 4 -0.9920801507 2.18e-03 5 -0.9955210817 1.47e-05 6 -0.9955210125 3.26e-05 7 -0.9955219985 1.10e-06 8 -0.9955219993 5.53e-08 9 -0.9955219993 5.09e-09 10 -0.9955219993 1.08e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.42s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9955219993 Total energy in the final basis set = -0.9955219993 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 0.048404 0.004313 2 0 20 0.001625 0.000173 3 8 12 0.000033 0.000004 4 20 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.6490 Total energy for state 1: -0.82467615 au : 0.0397 S( 1) --> S( 2) amplitude = 0.4802 alpha S( 1) --> V( 2) amplitude = -0.1647 alpha S( 2) --> S( 1) amplitude = 0.8395 alpha S( 2) --> V( 1) amplitude = 0.1844 alpha Excited state 2: excitation energy (eV) = 4.9304 Total energy for state 2: -0.81433382 au : 1.9617 S( 1) --> S( 1) amplitude = 0.7190 alpha S( 1) --> V( 1) amplitude = 0.1764 alpha S( 2) --> S( 2) amplitude = 0.6405 alpha S( 2) --> V( 2) amplitude = -0.1950 alpha Excited state 3: excitation energy (eV) = 9.2629 Total energy for state 3: -0.65511680 au : 0.1864 S( 1) --> S( 1) amplitude = -0.6743 alpha S( 2) --> S( 2) amplitude = 0.7320 alpha Excited state 4: excitation energy (eV) = 9.5948 Total energy for state 4: -0.64291817 au : 0.1793 S( 1) --> S( 2) amplitude = 0.8357 alpha S( 2) --> S( 1) amplitude = -0.5232 alpha Excited state 5: excitation energy (eV) = 14.5489 Total energy for state 5: -0.46086102 au : 0.9619 S( 1) --> S( 2) amplitude = -0.2426 alpha S( 1) --> V( 2) amplitude = -0.5304 alpha S( 2) --> V( 1) amplitude = 0.7945 alpha Excited state 6: excitation energy (eV) = 14.5870 Total energy for state 6: -0.45945963 au : 1.0280 S( 1) --> S( 1) amplitude = 0.1625 alpha S( 1) --> V( 1) amplitude = -0.5953 alpha S( 2) --> S( 2) amplitude = 0.2170 alpha S( 2) --> V( 2) amplitude = 0.7510 alpha Excited state 7: excitation energy (eV) = 17.8404 Total energy for state 7: -0.33990044 au : 0.8496 S( 1) --> V( 1) amplitude = 0.7804 alpha S( 2) --> V( 2) amplitude = 0.6231 alpha Excited state 8: excitation energy (eV) = 17.9099 Total energy for state 8: -0.33734420 au : 0.8384 S( 1) --> V( 2) amplitude = 0.7906 alpha S( 2) --> V( 1) amplitude = 0.5389 alpha S( 2) --> V( 3) amplitude = 0.2765 alpha Excited state 9: excitation energy (eV) = 18.1003 Total energy for state 9: -0.33034924 au : 0.9992 S( 1) --> V( 2) amplitude = -0.2157 alpha S( 1) --> V( 8) amplitude = 0.1585 alpha S( 2) --> V( 1) amplitude = -0.1833 alpha S( 2) --> V( 3) amplitude = 0.9394 alpha Excited state 10: excitation energy (eV) = 18.8155 Total energy for state 10: -0.30406543 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4346 alpha S( 2) --> V( 5) amplitude = 0.8998 alpha Excited state 11: excitation energy (eV) = 18.8155 Total energy for state 11: -0.30406543 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4346 alpha S( 2) --> V( 4) amplitude = 0.8998 alpha Excited state 12: excitation energy (eV) = 18.9231 Total energy for state 12: -0.30011009 au : 0.9864 S( 1) --> V( 3) amplitude = 0.9712 alpha S( 2) --> V( 8) amplitude = 0.2170 alpha Excited state 13: excitation energy (eV) = 19.2351 Total energy for state 13: -0.28864556 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7803 alpha S( 2) --> V( 7) amplitude = 0.6240 alpha Excited state 14: excitation energy (eV) = 19.2351 Total energy for state 14: -0.28864556 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7803 alpha S( 2) --> V( 6) amplitude = 0.6240 alpha Excited state 15: excitation energy (eV) = 22.7622 Total energy for state 15: -0.15902748 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6248 alpha S( 2) --> V( 7) amplitude = 0.7807 alpha Excited state 16: excitation energy (eV) = 22.7622 Total energy for state 16: -0.15902748 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6248 alpha S( 2) --> V( 6) amplitude = 0.7807 alpha Excited state 17: excitation energy (eV) = 23.2089 Total energy for state 17: -0.14261136 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8999 alpha S( 2) --> V( 5) amplitude = -0.4355 alpha Excited state 18: excitation energy (eV) = 23.2089 Total energy for state 18: -0.14261136 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8999 alpha S( 2) --> V( 4) amplitude = -0.4355 alpha Excited state 19: excitation energy (eV) = 26.1899 Total energy for state 19: -0.03305968 au : 0.9986 S( 1) --> V( 3) amplitude = -0.2177 alpha S( 2) --> V( 8) amplitude = 0.9735 alpha Excited state 20: excitation energy (eV) = 27.1155 Total energy for state 20: 0.00095445 au : 0.9985 S( 1) --> V( 8) amplitude = 0.9816 alpha S( 2) --> V( 3) amplitude = -0.1750 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.00s System time 0.00s Wall time 1.32s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4023 -0.3663 -- Virtual -- 0.1986 0.2130 0.3251 0.3740 0.3740 0.4334 0.4334 0.5976 0.9809 1.0675 1.6696 1.6696 1.7102 1.7251 1.7318 1.7318 1.9234 1.9234 1.9251 1.9319 1.9323 1.9342 1.9346 1.9587 1.9587 2.2022 2.8826 2.9278 4.2456 4.2456 4.2918 4.2918 4.3491 4.3645 5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8656 5.8657 5.8657 5.8657 5.8661 5.8661 5.8711 5.8810 7.8596 7.8771 7.8771 7.8855 7.8857 7.8869 7.8871 7.8985 7.8985 7.9935 9.3241 9.3523 9.4493 9.4493 9.4693 9.4693 9.4994 9.5172 22.2271 22.3324 -------------------------------------------------------------- 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 -2.7360 XY -0.0000 YY -2.7360 XZ -0.0000 YZ 0.0000 ZZ -2.9225 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 -3.5349 XXXY -0.0000 XXYY -1.1783 XYYY -0.0000 YYYY -3.5349 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -6.2740 XYZZ -0.0000 YYZZ -6.2740 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.5402 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:392021FriJan2216:34:392021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.7\\\@ Total job time: 3.10s(wall), 2.53s(cpu) Fri Jan 22 16:34:39 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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