Running Job 1 of 1 h2_2.95.inp qchem h2_2.95.inp_13699.0 /mnt/beegfs/tmpdir/qchem13699/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_13699.0 /mnt/beegfs/tmpdir/qchem13699/ 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 16:34:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem13699// 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 2.95 $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 -1.4750000000 2 H 0.0000000000 0.0000000000 1.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17938211 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) 2.950000 A cutoff of 1.0D-12 yielded 201 shell pairs There are 2553 function pairs Smallest overlap matrix eigenvalue = 1.77E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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 0.1105366343 7.30e-04 2 -0.9709021409 8.04e-03 3 -0.9720923230 7.81e-03 4 -0.9937302327 1.94e-03 5 -0.9963828939 1.86e-05 6 -0.9963826802 3.10e-05 7 -0.9963834987 1.51e-06 8 -0.9963835002 1.08e-08 9 -0.9963835002 1.64e-09 10 -0.9963835002 1.19e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.37s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9963835002 Total energy in the final basis set = -0.9963835002 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 0.046893 0.004366 2 0 20 0.001545 0.000147 3 7 13 0.000030 0.000003 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) = 4.7608 Total energy for state 1: -0.82142685 au : 0.0387 S( 1) --> S( 2) amplitude = 0.5332 alpha S( 1) --> V( 2) amplitude = -0.1686 alpha S( 2) --> S( 1) amplitude = 0.8050 alpha S( 2) --> V( 1) amplitude = 0.1919 alpha Excited state 2: excitation energy (eV) = 4.9131 Total energy for state 2: -0.81582888 au : 1.9616 S( 1) --> S( 1) amplitude = 0.7155 alpha S( 1) --> V( 1) amplitude = 0.1845 alpha S( 2) --> S( 2) amplitude = 0.6450 alpha S( 2) --> V( 2) amplitude = -0.1883 alpha Excited state 3: excitation energy (eV) = 9.3888 Total energy for state 3: -0.65135108 au : 0.1957 S( 1) --> S( 1) amplitude = -0.6805 alpha S( 2) --> S( 2) amplitude = 0.7264 alpha Excited state 4: excitation energy (eV) = 9.5742 Total energy for state 4: -0.64453975 au : 0.1886 S( 1) --> S( 2) amplitude = 0.8045 alpha S( 2) --> S( 1) amplitude = -0.5755 alpha Excited state 5: excitation energy (eV) = 14.6381 Total energy for state 5: -0.45844227 au : 0.9600 S( 1) --> S( 2) amplitude = -0.2494 alpha S( 1) --> V( 2) amplitude = -0.5782 alpha S( 2) --> V( 1) amplitude = 0.7587 alpha Excited state 6: excitation energy (eV) = 14.6458 Total energy for state 6: -0.45816126 au : 1.0294 S( 1) --> S( 1) amplitude = 0.1530 alpha S( 1) --> V( 1) amplitude = -0.6206 alpha S( 2) --> S( 2) amplitude = 0.2264 alpha S( 2) --> V( 2) amplitude = 0.7292 alpha Excited state 7: excitation energy (eV) = 17.7148 Total energy for state 7: -0.34537529 au : 0.8688 S( 1) --> V( 2) amplitude = -0.6060 alpha S( 1) --> V( 8) amplitude = -0.1670 alpha S( 2) --> V( 1) amplitude = -0.4717 alpha S( 2) --> V( 3) amplitude = 0.6174 alpha Excited state 8: excitation energy (eV) = 17.8486 Total energy for state 8: -0.34045998 au : 0.8309 S( 1) --> V( 1) amplitude = 0.7087 alpha S( 1) --> V( 3) amplitude = -0.3449 alpha S( 2) --> V( 2) amplitude = 0.6012 alpha Excited state 9: excitation energy (eV) = 18.4634 Total energy for state 9: -0.31786578 au : 0.9632 S( 1) --> V( 2) amplitude = 0.5051 alpha S( 2) --> V( 1) amplitude = 0.3903 alpha S( 2) --> V( 3) amplitude = 0.7532 alpha Excited state 10: excitation energy (eV) = 18.8553 Total energy for state 10: -0.30346350 au : 0.9952 S( 1) --> V( 1) amplitude = 0.2680 alpha S( 1) --> V( 3) amplitude = 0.9007 alpha S( 2) --> V( 2) amplitude = 0.2504 alpha S( 2) --> V( 8) amplitude = -0.2196 alpha Excited state 11: excitation energy (eV) = 19.0663 Total energy for state 11: -0.29570974 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5258 alpha S( 2) --> V( 4) amplitude = 0.8496 alpha Excited state 12: excitation energy (eV) = 19.0663 Total energy for state 12: -0.29570974 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5258 alpha S( 2) --> V( 5) amplitude = 0.8496 alpha Excited state 13: excitation energy (eV) = 19.2603 Total energy for state 13: -0.28858003 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7478 alpha S( 2) --> V( 6) amplitude = 0.6626 alpha Excited state 14: excitation energy (eV) = 19.2603 Total energy for state 14: -0.28858003 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7478 alpha S( 2) --> V( 7) amplitude = 0.6626 alpha Excited state 15: excitation energy (eV) = 22.9191 Total energy for state 15: -0.15412275 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6633 alpha S( 2) --> V( 6) amplitude = 0.7483 alpha Excited state 16: excitation energy (eV) = 22.9191 Total energy for state 16: -0.15412275 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6633 alpha S( 2) --> V( 7) amplitude = 0.7483 alpha Excited state 17: excitation energy (eV) = 23.1251 Total energy for state 17: -0.14655349 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8500 alpha S( 2) --> V( 4) amplitude = -0.5266 alpha Excited state 18: excitation energy (eV) = 23.1251 Total energy for state 18: -0.14655349 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8500 alpha S( 2) --> V( 5) amplitude = -0.5266 alpha Excited state 19: excitation energy (eV) = 25.3937 Total energy for state 19: -0.06318067 au : 0.9977 S( 1) --> V( 3) amplitude = 0.2520 alpha S( 2) --> V( 8) amplitude = 0.9656 alpha Excited state 20: excitation energy (eV) = 26.0080 Total energy for state 20: -0.04060731 au : 0.9975 S( 1) --> V( 8) amplitude = 0.9747 alpha S( 2) --> V( 3) amplitude = 0.2130 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.95s System time 0.00s Wall time 1.19s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3968 -0.3720 -- Virtual -- 0.1942 0.2141 0.3279 0.3841 0.3841 0.4222 0.4222 0.5559 0.9951 1.0545 1.6530 1.6769 1.6769 1.7292 1.7292 1.7805 1.9303 1.9303 1.9328 1.9333 1.9333 1.9338 1.9357 1.9401 1.9401 2.0804 2.8574 2.9298 4.2434 4.2434 4.2799 4.2892 4.2892 4.3929 5.8655 5.8655 5.8655 5.8655 5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8656 5.8656 5.8669 5.8691 7.8777 7.8835 7.8835 7.8856 7.8859 7.8859 7.8862 7.8891 7.8891 7.9221 9.3089 9.3574 9.4468 9.4468 9.4683 9.4683 9.4746 9.5116 22.0177 22.4152 -------------------------------------------------------------- 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 -2.7464 XY -0.0000 YY -2.7464 XZ 0.0000 YZ 0.0000 ZZ -2.8604 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 -3.5620 XXXY -0.0000 XXYY -1.1873 XYYY -0.0000 YYYY -3.5620 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.2295 XYZZ -0.0000 YYZZ -7.2295 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -40.1346 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:552021FriJan2216:34:552021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.95\\\@ Total job time: 2.88s(wall), 2.44s(cpu) Fri Jan 22 16:34:55 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************