Running Job 1 of 1 h2_3.85.inp qchem h2_3.85.inp_22306.0 /mnt/beegfs/tmpdir/qchem22306/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.85.inp_22306.0 /mnt/beegfs/tmpdir/qchem22306/ 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 16:35:48 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem22306// 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 3.85 $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 -1.9250000000 2 H 0.0000000000 0.0000000000 1.9250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13744863 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) 3.850000 A cutoff of 1.0D-12 yielded 180 shell pairs There are 2161 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.0722367938 6.90e-04 2 -0.9743430308 7.90e-03 3 -0.9754176960 7.68e-03 4 -0.9958047360 1.50e-03 5 -0.9972850961 5.75e-05 6 -0.9972858938 2.56e-05 7 -0.9972863640 1.67e-06 8 -0.9972863655 1.75e-08 9 -0.9972863655 2.83e-09 10 -0.9972863655 2.49e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.17s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9972863655 Total energy in the final basis set = -0.9972863655 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.043017 0.004318 2 0 20 0.001359 0.000140 3 12 8 0.000022 0.000003 4 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8772 Total energy for state 1: -0.81805123 au : 0.0370 S( 1) --> S( 2) amplitude = 0.6353 alpha S( 1) --> V( 2) amplitude = 0.1718 alpha S( 2) --> S( 1) amplitude = 0.7216 alpha S( 2) --> V( 1) amplitude = -0.2075 alpha Excited state 2: excitation energy (eV) = 4.8923 Total energy for state 2: -0.81749848 au : 1.9627 S( 1) --> S( 1) amplitude = 0.6960 alpha S( 1) --> V( 1) amplitude = -0.2036 alpha S( 2) --> S( 2) amplitude = 0.6632 alpha S( 2) --> V( 2) amplitude = 0.1762 alpha Excited state 3: excitation energy (eV) = 9.7999 Total energy for state 3: -0.63714653 au : 0.2166 S( 1) --> S( 1) amplitude = -0.7025 alpha S( 2) --> S( 2) amplitude = 0.7072 alpha Excited state 4: excitation energy (eV) = 9.8207 Total energy for state 4: -0.63638141 au : 0.2124 S( 1) --> S( 2) amplitude = 0.7303 alpha S( 2) --> S( 1) amplitude = -0.6766 alpha Excited state 5: excitation energy (eV) = 14.4366 Total energy for state 5: -0.46675080 au : 0.9460 S( 1) --> S( 2) amplitude = 0.2495 alpha S( 1) --> V( 2) amplitude = -0.5620 alpha S( 2) --> V( 1) amplitude = 0.7666 alpha Excited state 6: excitation energy (eV) = 14.4715 Total energy for state 6: -0.46546893 au : 1.0142 S( 1) --> V( 1) amplitude = 0.7376 alpha S( 2) --> S( 2) amplitude = 0.2432 alpha S( 2) --> V( 2) amplitude = -0.6014 alpha Excited state 7: excitation energy (eV) = 17.7453 Total energy for state 7: -0.34515768 au : 0.8537 S( 1) --> V( 1) amplitude = 0.5901 alpha S( 1) --> V( 3) amplitude = -0.3008 alpha S( 2) --> V( 2) amplitude = 0.7121 alpha S( 2) --> V( 8) amplitude = 0.2315 alpha Excited state 8: excitation energy (eV) = 17.7712 Total energy for state 8: -0.34420632 au : 0.8608 S( 1) --> V( 2) amplitude = 0.7336 alpha S( 1) --> V( 8) amplitude = 0.2290 alpha S( 2) --> V( 1) amplitude = 0.5502 alpha S( 2) --> V( 3) amplitude = -0.3252 alpha Excited state 9: excitation energy (eV) = 19.2757 Total energy for state 9: -0.28891891 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6814 alpha S( 2) --> V( 4) amplitude = 0.7307 alpha Excited state 10: excitation energy (eV) = 19.2757 Total energy for state 10: -0.28891891 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6814 alpha S( 2) --> V( 5) amplitude = 0.7307 alpha Excited state 11: excitation energy (eV) = 19.2802 Total energy for state 11: -0.28875297 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6994 alpha S( 2) --> V( 6) amplitude = 0.7135 alpha Excited state 12: excitation energy (eV) = 19.2802 Total energy for state 12: -0.28875297 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6994 alpha S( 2) --> V( 7) amplitude = 0.7135 alpha Excited state 13: excitation energy (eV) = 19.9909 Total energy for state 13: -0.26263437 au : 0.9625 S( 1) --> V( 2) amplitude = 0.3270 alpha S( 1) --> V( 8) amplitude = -0.5071 alpha S( 2) --> V( 1) amplitude = 0.2274 alpha S( 2) --> V( 3) amplitude = 0.7629 alpha Excited state 14: excitation energy (eV) = 20.0300 Total energy for state 14: -0.26119779 au : 0.9647 S( 1) --> V( 1) amplitude = 0.2311 alpha S( 1) --> V( 3) amplitude = 0.7464 alpha S( 2) --> V( 2) amplitude = 0.3019 alpha S( 2) --> V( 8) amplitude = -0.5441 alpha Excited state 15: excitation energy (eV) = 23.4275 Total energy for state 15: -0.13634182 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7141 alpha S( 2) --> V( 6) amplitude = 0.7000 alpha Excited state 16: excitation energy (eV) = 23.4275 Total energy for state 16: -0.13634182 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7141 alpha S( 2) --> V( 7) amplitude = -0.7000 alpha Excited state 17: excitation energy (eV) = 23.4323 Total energy for state 17: -0.13616580 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7313 alpha S( 2) --> V( 4) amplitude = 0.6821 alpha Excited state 18: excitation energy (eV) = 23.4323 Total energy for state 18: -0.13616580 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7313 alpha S( 2) --> V( 5) amplitude = -0.6821 alpha Excited state 19: excitation energy (eV) = 23.6034 Total energy for state 19: -0.12987773 au : 0.9988 S( 1) --> V( 3) amplitude = 0.5884 alpha S( 2) --> V( 8) amplitude = 0.8029 alpha Excited state 20: excitation energy (eV) = 23.6606 Total energy for state 20: -0.12777654 au : 0.9979 S( 1) --> V( 8) amplitude = 0.8273 alpha S( 2) --> V( 3) amplitude = 0.5536 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.71s System time 0.00s Wall time 1.21s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3878 -0.3815 -- Virtual -- 0.1747 0.2189 0.3897 0.4010 0.4010 0.4046 0.4046 0.4374 1.0270 1.0288 1.6740 1.6997 1.6997 1.7060 1.7060 1.7534 1.9332 1.9332 1.9332 1.9332 1.9334 1.9334 1.9334 1.9334 1.9339 1.9355 2.8874 2.8894 4.2335 4.2610 4.2610 4.2676 4.2676 4.3169 5.8644 5.8644 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 7.8853 7.8853 7.8854 7.8854 7.8855 7.8855 7.8855 7.8855 7.8859 7.8864 9.3267 9.3287 9.4412 9.4544 9.4544 9.4577 9.4577 9.4842 22.1525 22.2132 -------------------------------------------------------------- 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 -2.7597 XY 0.0000 YY -2.7597 XZ 0.0000 YZ 0.0000 ZZ -2.7711 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 -3.5982 XXXY 0.0000 XXYY -1.1994 XYYY 0.0000 YYYY -3.5982 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -11.4319 XYZZ 0.0000 YYZZ -11.4319 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -65.0593 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:512021FriJan2216:35:512021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.85\\\@ Total job time: 2.74s(wall), 2.00s(cpu) Fri Jan 22 16:35:51 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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