Running Job 1 of 1 h2_2.40.inp qchem h2_2.40.inp_7795.0 /mnt/beegfs/tmpdir/qchem7795/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.40.inp_7795.0 /mnt/beegfs/tmpdir/qchem7795/ 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 16:34:12 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem7795// 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 2.40 $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 -1.2000000000 2 H 0.0000000000 0.0000000000 1.2000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.22049050 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) 2.400000 A cutoff of 1.0D-12 yielded 209 shell pairs There are 2652 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000031 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 0.1480836604 7.70e-04 2 -0.9645791600 8.15e-03 3 -0.9659005527 7.91e-03 4 -0.9883957187 2.58e-03 5 -0.9933870234 3.07e-05 6 -0.9933884481 3.42e-05 7 -0.9933896949 4.50e-07 8 -0.9933896952 1.44e-07 9 -0.9933896952 7.75e-09 10 -0.9933896952 8.52e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.46s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9933896952 Total energy in the final basis set = -0.9933896952 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 0.051454 0.004254 2 0 20 0.001806 0.000212 3 8 12 0.000038 0.000005 4 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) = 4.3933 Total energy for state 1: -0.83193951 au : 0.0411 S( 1) --> S( 2) amplitude = 0.3994 alpha S( 1) --> V( 2) amplitude = -0.1560 alpha S( 2) --> S( 1) amplitude = 0.8836 alpha S( 2) --> V( 1) amplitude = -0.1785 alpha Excited state 2: excitation energy (eV) = 4.9635 Total energy for state 2: -0.81098471 au : 1.9626 S( 1) --> S( 1) amplitude = 0.7195 alpha S( 1) --> V( 1) amplitude = -0.1698 alpha S( 2) --> S( 2) amplitude = 0.6381 alpha S( 2) --> V( 2) amplitude = -0.2058 alpha Excited state 3: excitation energy (eV) = 9.0967 Total energy for state 3: -0.65909174 au : 0.1754 S( 1) --> S( 1) amplitude = -0.6695 alpha S( 2) --> S( 2) amplitude = 0.7362 alpha Excited state 4: excitation energy (eV) = 9.7503 Total energy for state 4: -0.63507343 au : 0.1698 S( 1) --> S( 2) amplitude = 0.8740 alpha S( 2) --> S( 1) amplitude = -0.4440 alpha Excited state 5: excitation energy (eV) = 14.2954 Total energy for state 5: -0.46804323 au : 0.9604 S( 1) --> S( 2) amplitude = 0.2338 alpha S( 1) --> V( 2) amplitude = 0.4271 alpha S( 2) --> V( 1) amplitude = 0.8571 alpha Excited state 6: excitation energy (eV) = 14.4810 Total energy for state 6: -0.46122116 au : 1.0217 S( 1) --> S( 1) amplitude = 0.1763 alpha S( 1) --> V( 1) amplitude = 0.5580 alpha S( 2) --> S( 2) amplitude = 0.2084 alpha S( 2) --> V( 2) amplitude = 0.7782 alpha Excited state 7: excitation energy (eV) = 17.5399 Total energy for state 7: -0.34881099 au : 0.8809 S( 1) --> V( 1) amplitude = 0.8074 alpha S( 2) --> V( 2) amplitude = -0.5797 alpha Excited state 8: excitation energy (eV) = 17.7876 Total energy for state 8: -0.33970594 au : 0.8970 S( 1) --> V( 2) amplitude = 0.8451 alpha S( 2) --> V( 1) amplitude = -0.4604 alpha S( 2) --> V( 5) amplitude = -0.2366 alpha Excited state 9: excitation energy (eV) = 18.3105 Total energy for state 9: -0.32049276 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3200 alpha S( 2) --> V( 4) amplitude = 0.9467 alpha Excited state 10: excitation energy (eV) = 18.3105 Total energy for state 10: -0.32049276 au : 1.0000 S( 1) --> V( 6) amplitude = -0.3200 alpha S( 2) --> V( 3) amplitude = 0.9467 alpha Excited state 11: excitation energy (eV) = 18.5296 Total energy for state 11: -0.31243815 au : 0.9493 S( 1) --> V( 2) amplitude = 0.2250 alpha S( 2) --> V( 5) amplitude = 0.9543 alpha Excited state 12: excitation energy (eV) = 19.2060 Total energy for state 12: -0.28758068 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8200 alpha S( 2) --> V( 7) amplitude = 0.5710 alpha Excited state 13: excitation energy (eV) = 19.2060 Total energy for state 13: -0.28758068 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8200 alpha S( 2) --> V( 6) amplitude = -0.5710 alpha Excited state 14: excitation energy (eV) = 19.8545 Total energy for state 14: -0.26375015 au : 0.9707 S( 1) --> V( 5) amplitude = 0.9712 alpha S( 2) --> V( 8) amplitude = -0.1980 alpha Excited state 15: excitation energy (eV) = 22.5960 Total energy for state 15: -0.16300265 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5718 alpha S( 2) --> V( 7) amplitude = 0.8202 alpha Excited state 16: excitation energy (eV) = 22.5960 Total energy for state 16: -0.16300265 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5718 alpha S( 2) --> V( 6) amplitude = 0.8202 alpha Excited state 17: excitation energy (eV) = 23.5536 Total energy for state 17: -0.12781241 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9467 alpha S( 2) --> V( 4) amplitude = -0.3210 alpha Excited state 18: excitation energy (eV) = 23.5536 Total energy for state 18: -0.12781241 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9467 alpha S( 2) --> V( 3) amplitude = 0.3210 alpha Excited state 19: excitation energy (eV) = 27.2012 Total energy for state 19: 0.00623735 au : 0.9995 S( 1) --> V( 5) amplitude = 0.1957 alpha S( 2) --> V( 8) amplitude = 0.9772 alpha Excited state 20: excitation energy (eV) = 28.6694 Total energy for state 20: 0.06019295 au : 0.9994 S( 1) --> V( 8) amplitude = 0.9853 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.66s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4122 -0.3561 -- Virtual -- 0.2001 0.2123 0.3410 0.3599 0.3599 0.4508 0.4508 0.6515 0.9827 1.0727 1.6671 1.6671 1.7246 1.7246 1.7312 1.8106 1.8355 1.8960 1.8960 1.9277 1.9277 1.9386 1.9386 2.0181 2.0181 2.3966 2.9209 2.9230 4.2530 4.2530 4.2939 4.2939 4.3145 4.4281 5.8646 5.8646 5.8650 5.8652 5.8652 5.8657 5.8657 5.8658 5.8658 5.8658 5.8658 5.8711 5.8711 5.9115 7.8084 7.8524 7.8524 7.8831 7.8831 7.8903 7.8904 7.9349 7.9349 8.1807 9.3477 9.3492 9.4459 9.4516 9.4516 9.4732 9.4732 9.5787 22.2110 22.4937 -------------------------------------------------------------- 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 -2.7153 XY -0.0000 YY -2.7153 XZ -0.0000 YZ 0.0000 ZZ -3.0388 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 -3.4810 XXXY -0.0000 XXYY -1.1603 XYYY -0.0000 YYYY -3.4810 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -5.2573 XYZZ -0.0000 YYZZ -5.2573 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -28.6496 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:162021FriJan2216:34:162021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.4\\\@ Total job time: 3.66s(wall), 2.61s(cpu) Fri Jan 22 16:34:16 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************