Running Job 1 of 1 h2_1.50.inp qchem h2_1.50.inp_43582.0 /mnt/beegfs/tmpdir/qchem43582/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.50.inp_43582.0 /mnt/beegfs/tmpdir/qchem43582/ 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 16:33:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem43582// 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 1.50 $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 -0.7500000000 2 H 0.0000000000 0.0000000000 0.7500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.35278481 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) 1.500000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 9.05E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000012 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 0.2689147249 8.92e-04 2 -0.9135785950 9.49e-03 3 -0.9155515180 9.19e-03 4 -0.9315891426 6.61e-03 5 -0.9574069172 1.28e-03 6 -0.9598214108 3.18e-05 7 -0.9598246148 1.40e-06 8 -0.9598246258 5.29e-07 9 -0.9598246263 1.94e-08 10 -0.9598246263 8.95e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.52s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9598246263 Total energy in the final basis set = -0.9598246263 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 0.057382 0.003951 2 0 20 0.008301 0.006272 3 7 13 0.000126 0.000079 4 19 1 0.000003 0.000001 5 20 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) = 1.7006 Total energy for state 1: -0.89732743 au : 0.0428 S( 2) --> S( 1) amplitude = 0.9702 alpha S( 2) --> V( 1) amplitude = -0.1693 alpha Excited state 2: excitation energy (eV) = 5.1236 Total energy for state 2: -0.77153559 au : 1.9509 S( 1) --> S( 1) amplitude = -0.6393 alpha S( 1) --> V( 1) amplitude = 0.1501 alpha S( 2) --> S( 2) amplitude = 0.7089 alpha S( 2) --> V( 2) amplitude = 0.2514 alpha Excited state 3: excitation energy (eV) = 8.3307 Total energy for state 3: -0.65367675 au : 0.1960 S( 1) --> S( 1) amplitude = 0.7210 alpha S( 2) --> S( 2) amplitude = 0.6778 alpha Excited state 4: excitation energy (eV) = 11.4093 Total energy for state 4: -0.54054130 au : 0.8475 S( 1) --> S( 2) amplitude = 0.3170 alpha S( 1) --> V( 2) amplitude = 0.1910 alpha S( 2) --> S( 1) amplitude = 0.2238 alpha S( 2) --> V( 1) amplitude = 0.8987 alpha Excited state 5: excitation energy (eV) = 12.4511 Total energy for state 5: -0.50225644 au : 0.2642 S( 1) --> S( 2) amplitude = 0.9038 alpha S( 2) --> V( 1) amplitude = -0.3731 alpha Excited state 6: excitation energy (eV) = 13.9076 Total energy for state 6: -0.44872983 au : 0.9263 S( 1) --> S( 1) amplitude = 0.2245 alpha S( 1) --> V( 1) amplitude = 0.2705 alpha S( 2) --> S( 2) amplitude = -0.1852 alpha S( 2) --> V( 2) amplitude = 0.9135 alpha Excited state 7: excitation energy (eV) = 15.4232 Total energy for state 7: -0.39303255 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9945 alpha Excited state 8: excitation energy (eV) = 15.4232 Total energy for state 8: -0.39303255 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9945 alpha Excited state 9: excitation energy (eV) = 17.3562 Total energy for state 9: -0.32199718 au : 0.9476 S( 1) --> V( 1) amplitude = 0.9369 alpha S( 2) --> V( 2) amplitude = -0.3063 alpha Excited state 10: excitation energy (eV) = 19.5454 Total energy for state 10: -0.24154445 au : 0.9446 S( 1) --> S( 2) amplitude = -0.2518 alpha S( 1) --> V( 2) amplitude = 0.8093 alpha S( 2) --> V( 5) amplitude = -0.5130 alpha Excited state 11: excitation energy (eV) = 19.8805 Total energy for state 11: -0.22923149 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7986 alpha S( 2) --> V( 7) amplitude = -0.6003 alpha Excited state 12: excitation energy (eV) = 19.8805 Total energy for state 12: -0.22923149 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7986 alpha S( 2) --> V( 6) amplitude = 0.6003 alpha Excited state 13: excitation energy (eV) = 20.3164 Total energy for state 13: -0.21320926 au : 0.9162 S( 1) --> V( 2) amplitude = 0.5154 alpha S( 2) --> V( 5) amplitude = 0.8449 alpha Excited state 14: excitation energy (eV) = 22.2848 Total energy for state 14: -0.14087163 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6007 alpha S( 2) --> V( 7) amplitude = 0.7990 alpha Excited state 15: excitation energy (eV) = 22.2848 Total energy for state 15: -0.14087163 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6007 alpha S( 2) --> V( 6) amplitude = 0.7990 alpha Excited state 16: excitation energy (eV) = 25.3722 Total energy for state 16: -0.02741511 au : 0.9881 S( 1) --> V( 5) amplitude = 0.9610 alpha S( 2) --> V( 8) amplitude = -0.2579 alpha Excited state 17: excitation energy (eV) = 27.0329 Total energy for state 17: 0.03361501 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9940 alpha Excited state 18: excitation energy (eV) = 27.0329 Total energy for state 18: 0.03361501 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9940 alpha Excited state 19: excitation energy (eV) = 29.7850 Total energy for state 19: 0.13475221 au : 1.0002 S( 1) --> V( 5) amplitude = 0.2559 alpha S( 2) --> V( 8) amplitude = 0.9620 alpha Excited state 20: excitation energy (eV) = 34.6190 Total energy for state 20: 0.31240011 au : 0.9971 S( 1) --> V( 8) amplitude = 0.6136 alpha S( 1) --> V( 10) amplitude = -0.1594 alpha S( 2) --> V( 9) amplitude = -0.7648 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.19s System time 0.00s Wall time 1.49s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4897 -0.2831 -- Virtual -- 0.1744 0.2221 0.3210 0.3210 0.4668 0.5327 0.5327 0.8261 1.0192 1.0788 1.4953 1.5877 1.5877 1.7844 1.7844 1.8056 1.8056 1.8076 1.8076 2.0539 2.0539 2.1127 2.3876 2.5507 2.5507 2.8578 2.9115 3.4846 4.2208 4.2208 4.3393 4.3393 4.3654 4.6739 5.4727 5.4727 5.6392 5.6392 5.7085 5.8263 5.8263 5.8827 5.8827 6.1028 6.1028 6.7853 6.7853 7.8159 7.8272 7.8274 7.9333 7.9333 7.9612 7.9614 8.3514 8.3514 8.5620 8.9588 9.2840 9.4439 9.4439 9.4887 9.4887 9.5997 9.6164 10.0014 22.3126 23.2833 -------------------------------------------------------------- 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 -2.6006 XY 0.0000 YY -2.6006 XZ 0.0000 YZ -0.0000 ZZ -3.9393 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 -3.2272 XXXY 0.0000 XXYY -1.0757 XYYY 0.0000 YYYY -3.2272 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.2752 XYZZ 0.0000 YYZZ -3.2752 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.3993 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:102021FriJan2216:33:102021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.5\\\@ Total job time: 3.32s(wall), 2.82s(cpu) Fri Jan 22 16:33:10 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************