Running Job 1 of 1 h2_3,15.inp qchem h2_3,15.inp_25303.0 /mnt/beegfs/tmpdir/qchem25303/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,15.inp_25303.0 /mnt/beegfs/tmpdir/qchem25303/ 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 16:10:35 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem25303// 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 3.15 $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 -1.5750000000 2 H 0.0000000000 0.0000000000 1.5750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16799277 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) 3.150000 A cutoff of 1.0D-12 yielded 197 shell pairs There are 2473 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 = -0.0000000005 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 0.1001343153 7.19e-04 2 -0.9721274869 8.01e-03 3 -0.9732826784 7.78e-03 4 -0.9945787530 1.78e-03 5 -0.9967772967 2.74e-05 6 -0.9967771717 2.96e-05 7 -0.9967778747 1.69e-06 8 -0.9967778764 3.33e-08 9 -0.9967778764 2.54e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.94s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9967778764 Total energy in the final basis set = -0.9967778764 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 0.046437 0.004652 2 0 16 0.003063 0.000546 3 6 10 0.000071 0.000014 4 16 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) = 4.8123 Total energy for state 1: -0.81992732 au : 0.0381 S( 1) --> S( 2) amplitude = -0.5664 alpha S( 1) --> V( 2) amplitude = -0.1702 alpha S( 2) --> S( 1) amplitude = 0.7806 alpha S( 2) --> V( 1) amplitude = -0.1964 alpha Excited state 2: excitation energy (eV) = 4.9044 Total energy for state 2: -0.81654362 au : 1.9618 S( 1) --> S( 1) amplitude = 0.7116 alpha S( 1) --> V( 1) amplitude = -0.1897 alpha S( 2) --> S( 2) amplitude = -0.6491 alpha S( 2) --> V( 2) amplitude = -0.1842 alpha Excited state 3: excitation energy (eV) = 9.4847 Total energy for state 3: -0.64822246 au : 0.2027 S( 1) --> S( 1) amplitude = 0.6859 alpha S( 2) --> S( 2) amplitude = 0.7216 alpha Excited state 4: excitation energy (eV) = 9.6000 Total energy for state 4: -0.64398597 au : 0.1960 S( 1) --> S( 2) amplitude = 0.7823 alpha S( 2) --> S( 1) amplitude = 0.6085 alpha Excited state 5: excitation energy (eV) = 14.6339 Total energy for state 5: -0.45899151 au : 0.9569 S( 1) --> S( 2) amplitude = -0.2526 alpha S( 1) --> V( 2) amplitude = 0.5893 alpha S( 2) --> V( 1) amplitude = 0.7479 alpha Excited state 6: excitation energy (eV) = 14.6495 Total energy for state 6: -0.45841875 au : 1.0280 S( 1) --> V( 1) amplitude = 0.6457 alpha S( 2) --> S( 2) amplitude = -0.2337 alpha S( 2) --> V( 2) amplitude = 0.7040 alpha Excited state 7: excitation energy (eV) = 17.6148 Total energy for state 7: -0.34944577 au : 0.8646 S( 1) --> V( 2) amplitude = 0.6453 alpha S( 1) --> V( 8) amplitude = 0.1807 alpha S( 2) --> V( 1) amplitude = -0.5368 alpha S( 2) --> V( 3) amplitude = -0.5116 alpha Excited state 8: excitation energy (eV) = 17.6968 Total energy for state 8: -0.34643308 au : 0.8402 S( 1) --> V( 1) amplitude = 0.6783 alpha S( 1) --> V( 3) amplitude = 0.3825 alpha S( 2) --> V( 2) amplitude = -0.6028 alpha S( 2) --> V( 8) amplitude = -0.1699 alpha Excited state 9: excitation energy (eV) = 18.9561 Total energy for state 9: -0.30015493 au : 0.9643 S( 1) --> V( 2) amplitude = 0.4421 alpha S( 1) --> V( 8) amplitude = -0.1898 alpha S( 2) --> V( 1) amplitude = -0.3135 alpha S( 2) --> V( 3) amplitude = 0.8163 alpha Excited state 10: excitation energy (eV) = 19.1765 Total energy for state 10: -0.29205285 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5846 alpha S( 2) --> V( 4) amplitude = 0.8103 alpha Excited state 11: excitation energy (eV) = 19.1765 Total energy for state 11: -0.29205285 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5846 alpha S( 2) --> V( 5) amplitude = 0.8103 alpha Excited state 12: excitation energy (eV) = 19.2364 Total energy for state 12: -0.28985370 au : 0.9807 S( 1) --> V( 1) amplitude = -0.2763 alpha S( 1) --> V( 3) amplitude = 0.8707 alpha S( 2) --> V( 2) amplitude = 0.3151 alpha S( 2) --> V( 8) amplitude = -0.2493 alpha Excited state 13: excitation energy (eV) = 19.2717 Total energy for state 13: -0.28855663 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7271 alpha S( 2) --> V( 6) amplitude = 0.6853 alpha Excited state 14: excitation energy (eV) = 19.2717 Total energy for state 14: -0.28855663 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7271 alpha S( 2) --> V( 7) amplitude = 0.6853 alpha Excited state 15: excitation energy (eV) = 23.0464 Total energy for state 15: -0.14983685 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6860 alpha S( 2) --> V( 6) amplitude = 0.7276 alpha Excited state 16: excitation energy (eV) = 23.0464 Total energy for state 16: -0.14983685 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6860 alpha S( 2) --> V( 7) amplitude = 0.7276 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.39s System time 0.00s Wall time 4.50s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3936 -0.3753 -- Virtual -- 0.1892 0.2148 0.3403 0.3904 0.3904 0.4155 0.4155 0.5234 1.0115 1.0422 1.6312 1.6840 1.6840 1.7228 1.7228 1.8119 1.9324 1.9324 1.9330 1.9331 1.9334 1.9336 1.9354 1.9354 1.9360 2.0080 2.8565 2.9221 4.2263 4.2468 4.2468 4.2839 4.2839 4.4090 5.8652 5.8654 5.8654 5.8654 5.8654 5.8654 5.8654 5.8654 5.8654 5.8655 5.8655 5.8656 5.8656 5.8658 7.8832 7.8850 7.8850 7.8855 7.8856 7.8858 7.8859 7.8867 7.8867 7.8998 9.3077 9.3521 9.4437 9.4477 9.4477 9.4658 9.4658 9.5231 21.9530 22.4439 -------------------------------------------------------------- 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 -2.7515 XY -0.0000 YY -2.7515 XZ -0.0000 YZ -0.0000 ZZ -2.8256 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 -3.5754 XXXY -0.0000 XXYY -1.1918 XYYY -0.0000 YYYY -3.5754 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -8.0607 XYZZ -0.0000 YYZZ -8.0607 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -45.0287 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec316:10:472020ThuDec316:10:472020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.15\\\@ Total job time: 11.88s(wall), 3.52s(cpu) Thu Dec 3 16:10:47 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************