Running Job 1 of 1 h2_3,30.inp qchem h2_3,30.inp_25702.0 /mnt/beegfs/tmpdir/qchem25702/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,30.inp_25702.0 /mnt/beegfs/tmpdir/qchem25702/ 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 16:11:24 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem25702// 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 3.30 $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 -1.6500000000 2 H 0.0000000000 0.0000000000 1.6500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16035673 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) 3.300000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 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 0.0931600249 7.12e-04 2 -0.9728373666 7.98e-03 3 -0.9739703062 7.76e-03 4 -0.9950220305 1.69e-03 5 -0.9969655086 3.42e-05 6 -0.9969655207 2.86e-05 7 -0.9969661517 1.75e-06 8 -0.9969661535 3.74e-08 9 -0.9969661535 5.17e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.89s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9969661535 Total energy in the final basis set = -0.9969661535 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 16 0.046691 0.004750 2 0 16 0.003073 0.000524 3 6 10 0.000088 0.000019 4 14 2 0.000004 0.000001 5 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) = 4.8371 Total energy for state 1: -0.81920614 au : 0.0378 S( 1) --> S( 2) amplitude = 0.5865 alpha S( 1) --> V( 2) amplitude = -0.1709 alpha S( 2) --> S( 1) amplitude = 0.7646 alpha S( 2) --> V( 1) amplitude = -0.1990 alpha Excited state 2: excitation energy (eV) = 4.8999 Total energy for state 2: -0.81689718 au : 1.9619 S( 1) --> S( 1) amplitude = 0.7083 alpha S( 1) --> V( 1) amplitude = -0.1928 alpha S( 2) --> S( 2) amplitude = 0.6523 alpha S( 2) --> V( 2) amplitude = -0.1818 alpha Excited state 3: excitation energy (eV) = 9.5545 Total energy for state 3: -0.64584571 au : 0.2072 S( 1) --> S( 1) amplitude = -0.6899 alpha S( 2) --> S( 2) amplitude = 0.7180 alpha Excited state 4: excitation energy (eV) = 9.6349 Total energy for state 4: -0.64288867 au : 0.2009 S( 1) --> S( 2) amplitude = 0.7678 alpha S( 2) --> S( 1) amplitude = -0.6285 alpha Excited state 5: excitation energy (eV) = 14.5998 Total energy for state 5: -0.46043361 au : 0.9542 S( 1) --> S( 2) amplitude = 0.2535 alpha S( 1) --> V( 2) amplitude = 0.5871 alpha S( 2) --> V( 1) amplitude = 0.7482 alpha Excited state 6: excitation energy (eV) = 14.6256 Total energy for state 6: -0.45948458 au : 1.0256 S( 1) --> V( 1) amplitude = 0.6680 alpha S( 2) --> S( 2) amplitude = 0.2380 alpha S( 2) --> V( 2) amplitude = 0.6805 alpha Excited state 7: excitation energy (eV) = 17.5882 Total energy for state 7: -0.35061059 au : 0.8614 S( 1) --> V( 2) amplitude = 0.6762 alpha S( 1) --> V( 8) amplitude = -0.1894 alpha S( 2) --> V( 1) amplitude = -0.5606 alpha S( 2) --> V( 3) amplitude = -0.4378 alpha Excited state 8: excitation energy (eV) = 17.6231 Total energy for state 8: -0.34932950 au : 0.8434 S( 1) --> V( 1) amplitude = 0.6647 alpha S( 1) --> V( 3) amplitude = 0.3554 alpha S( 2) --> V( 2) amplitude = -0.6292 alpha S( 2) --> V( 8) amplitude = 0.1869 alpha Excited state 9: excitation energy (eV) = 19.2229 Total energy for state 9: -0.29053633 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6183 alpha S( 2) --> V( 4) amplitude = 0.7849 alpha Excited state 10: excitation energy (eV) = 19.2229 Total energy for state 10: -0.29053633 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6183 alpha S( 2) --> V( 5) amplitude = 0.7849 alpha Excited state 11: excitation energy (eV) = 19.2759 Total energy for state 11: -0.28858812 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7157 alpha S( 2) --> V( 6) amplitude = 0.6972 alpha Excited state 12: excitation energy (eV) = 19.2759 Total energy for state 12: -0.28858812 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7157 alpha S( 2) --> V( 7) amplitude = -0.6972 alpha Excited state 13: excitation energy (eV) = 19.3420 Total energy for state 13: -0.28616217 au : 0.9659 S( 1) --> V( 2) amplitude = 0.3983 alpha S( 1) --> V( 8) amplitude = 0.2459 alpha S( 2) --> V( 1) amplitude = -0.2625 alpha S( 2) --> V( 3) amplitude = 0.8419 alpha Excited state 14: excitation energy (eV) = 19.5622 Total energy for state 14: -0.27806795 au : 0.9754 S( 1) --> V( 1) amplitude = -0.2478 alpha S( 1) --> V( 3) amplitude = 0.8631 alpha S( 2) --> V( 2) amplitude = 0.3174 alpha S( 2) --> V( 8) amplitude = 0.2994 alpha Excited state 15: excitation energy (eV) = 23.1383 Total energy for state 15: -0.14664972 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6978 alpha S( 2) --> V( 6) amplitude = 0.7162 alpha Excited state 16: excitation energy (eV) = 23.1383 Total energy for state 16: -0.14664972 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6978 alpha S( 2) --> V( 7) amplitude = 0.7162 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.51s System time 0.00s Wall time 4.60s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3918 -0.3772 -- Virtual -- 0.1852 0.2154 0.3527 0.3941 0.3941 0.4116 0.4116 0.5006 1.0225 1.0347 1.6296 1.6889 1.6889 1.7177 1.7177 1.8163 1.9331 1.9331 1.9331 1.9331 1.9334 1.9334 1.9343 1.9343 1.9354 1.9714 2.8640 2.9129 4.2085 4.2506 4.2506 4.2793 4.2793 4.3997 5.8644 5.8647 5.8653 5.8653 5.8653 5.8653 5.8653 5.8653 5.8653 5.8653 5.8654 5.8654 5.8654 5.8654 7.8854 7.8854 7.8854 7.8855 7.8855 7.8857 7.8858 7.8861 7.8861 7.8931 9.3135 9.3457 9.4313 9.4494 9.4494 9.4636 9.4636 9.5208 21.9793 22.4082 -------------------------------------------------------------- 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 -2.7542 XY -0.0000 YY -2.7542 XZ 0.0000 YZ -0.0000 ZZ -2.8060 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 -3.5827 XXXY -0.0000 XXYY -1.1942 XYYY -0.0000 YYYY -3.5827 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -8.7228 XYZZ -0.0000 YYZZ -8.7228 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -48.9410 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec316:11:352020ThuDec316:11:352020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.3\\\@ Total job time: 11.08s(wall), 3.56s(cpu) Thu Dec 3 16:11:35 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************