Running Job 1 of 1 h2_1.40.inp qchem h2_1.40.inp_41481.0 /mnt/beegfs/tmpdir/qchem41481/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.40.inp_41481.0 /mnt/beegfs/tmpdir/qchem41481/ 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 16:32:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem41481// 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 1.40 $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 -0.7000000000 2 H 0.0000000000 0.0000000000 0.7000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.37798372 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) 1.400000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 7.34E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000010 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 0.2919296878 9.12e-04 2 -0.8967958325 1.03e-02 3 -0.8990423234 9.98e-03 4 -0.9140522696 7.69e-03 5 -0.9453239986 1.80e-03 6 -0.9496844556 3.16e-05 7 -0.9496885490 4.02e-06 8 -0.9496886178 7.07e-07 9 -0.9496886189 5.62e-08 10 -0.9496886189 7.75e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.51s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9496886189 Total energy in the final basis set = -0.9496886189 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 0.059189 0.004278 2 0 20 0.003474 0.001487 3 7 13 0.000068 0.000021 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) = 1.0884 Total energy for state 1: -0.90968975 au : 0.0424 S( 2) --> S( 1) amplitude = 0.9745 alpha S( 2) --> V( 1) amplitude = -0.1659 alpha Excited state 2: excitation energy (eV) = 5.1190 Total energy for state 2: -0.76157037 au : 1.9343 S( 1) --> S( 1) amplitude = -0.6097 alpha S( 2) --> S( 2) amplitude = 0.7355 alpha S( 2) --> V( 2) amplitude = 0.2535 alpha Excited state 3: excitation energy (eV) = 8.2000 Total energy for state 3: -0.64834441 au : 0.2192 S( 1) --> S( 1) amplitude = 0.7423 alpha S( 2) --> S( 2) amplitude = 0.6509 alpha Excited state 4: excitation energy (eV) = 10.9616 Total energy for state 4: -0.54685856 au : 0.9432 S( 2) --> S( 1) amplitude = 0.1924 alpha S( 2) --> V( 1) amplitude = 0.9629 alpha Excited state 5: excitation energy (eV) = 12.9517 Total energy for state 5: -0.47372188 au : 0.1682 S( 1) --> S( 2) amplitude = 0.9512 alpha S( 1) --> V( 2) amplitude = 0.1995 alpha S( 2) --> V( 1) amplitude = -0.1636 alpha Excited state 6: excitation energy (eV) = 13.8036 Total energy for state 6: -0.44241483 au : 0.9062 S( 1) --> S( 1) amplitude = 0.2278 alpha S( 1) --> V( 1) amplitude = 0.2224 alpha S( 2) --> S( 2) amplitude = -0.1795 alpha S( 2) --> V( 2) amplitude = 0.9270 alpha Excited state 7: excitation energy (eV) = 14.9432 Total energy for state 7: -0.40053688 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9957 alpha Excited state 8: excitation energy (eV) = 14.9432 Total energy for state 8: -0.40053688 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9957 alpha Excited state 9: excitation energy (eV) = 17.5367 Total energy for state 9: -0.30522635 au : 0.9590 S( 1) --> S( 1) amplitude = 0.1565 alpha S( 1) --> V( 1) amplitude = 0.9483 alpha S( 2) --> V( 2) amplitude = -0.2610 alpha Excited state 10: excitation energy (eV) = 19.9268 Total energy for state 10: -0.21739245 au : 0.9832 S( 1) --> S( 2) amplitude = 0.2429 alpha S( 1) --> V( 2) amplitude = -0.6027 alpha S( 2) --> V( 5) amplitude = 0.7545 alpha Excited state 11: excitation energy (eV) = 20.0621 Total energy for state 11: -0.21241960 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7454 alpha S( 2) --> V( 7) amplitude = -0.6651 alpha Excited state 12: excitation energy (eV) = 20.0621 Total energy for state 12: -0.21241960 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7454 alpha S( 2) --> V( 6) amplitude = -0.6651 alpha Excited state 13: excitation energy (eV) = 20.6338 Total energy for state 13: -0.19141142 au : 0.8780 S( 1) --> V( 2) amplitude = 0.7479 alpha S( 2) --> V( 5) amplitude = 0.6383 alpha Excited state 14: excitation energy (eV) = 22.2844 Total energy for state 14: -0.13075375 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6654 alpha S( 2) --> V( 7) amplitude = 0.7459 alpha Excited state 15: excitation energy (eV) = 22.2844 Total energy for state 15: -0.13075375 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6654 alpha S( 2) --> V( 6) amplitude = 0.7459 alpha Excited state 16: excitation energy (eV) = 26.2768 Total energy for state 16: 0.01596746 au : 0.9897 S( 1) --> V( 5) amplitude = 0.9476 alpha S( 2) --> V( 8) amplitude = -0.3050 alpha Excited state 17: excitation energy (eV) = 27.7356 Total energy for state 17: 0.06957756 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9952 alpha Excited state 18: excitation energy (eV) = 27.7356 Total energy for state 18: 0.06957756 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9952 alpha Excited state 19: excitation energy (eV) = 29.9301 Total energy for state 19: 0.15022289 au : 1.0002 S( 1) --> V( 5) amplitude = 0.3035 alpha S( 2) --> V( 8) amplitude = 0.9482 alpha Excited state 20: excitation energy (eV) = 34.1944 Total energy for state 20: 0.30693172 au : 0.9947 S( 1) --> V( 8) amplitude = -0.2107 alpha S( 1) --> V( 10) amplitude = 0.1576 alpha S( 2) --> V( 9) amplitude = 0.9598 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.07s System time 0.00s Wall time 1.60s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5072 -0.2687 -- Virtual -- 0.1688 0.2254 0.3173 0.3173 0.4856 0.5438 0.5438 0.8443 1.0096 1.0795 1.5242 1.5669 1.5669 1.7803 1.7803 1.8027 1.8027 1.8498 1.8498 2.0831 2.0831 2.1611 2.4958 2.6368 2.6368 2.8627 2.9139 3.6421 4.2278 4.2278 4.2763 4.3418 4.3418 4.7414 5.4402 5.4402 5.5444 5.5444 5.7989 5.7989 5.9003 5.9003 5.9115 6.2394 6.2394 7.1604 7.1604 7.8235 7.8236 7.9713 7.9715 7.9941 7.9941 8.2077 8.3666 8.3666 8.7484 8.9501 9.3133 9.4172 9.4172 9.5024 9.5024 9.5281 9.6070 10.2859 22.3124 23.5295 -------------------------------------------------------------- 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 -2.5949 XY 0.0000 YY -2.5949 XZ 0.0000 YZ -0.0000 ZZ -4.1379 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 -3.2312 XXXY 0.0000 XXYY -1.0771 XYYY 0.0000 YYYY -3.2312 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.2016 XYZZ 0.0000 YYZZ -3.2016 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.9620 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:032021FriJan2216:33:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.4\\\@ Total job time: 3.48s(wall), 2.70s(cpu) Fri Jan 22 16:33:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************