Running Job 1 of 1 h2_0,95.inp qchem h2_0,95.inp_20578.0 /mnt/beegfs/tmpdir/qchem20578/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,95.inp_20578.0 /mnt/beegfs/tmpdir/qchem20578/ 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 15:59:04 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20578// 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 0.95 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.4750000000 2 H 0.0000000000 0.0000000000 0.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.55702864 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) 0.950000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.26E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 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 0.4554128936 1.01e-03 2 6.3711267199 1.26e-01 3 6.3572563009 1.26e-01 4 6.3571590809 1.26e-01 5 6.3611856983 1.26e-01 6 6.3619121309 1.26e-01 7 6.3609151705 1.26e-01 8 6.3345750524 1.26e-01 9 6.3361311560 1.26e-01 10 6.3297073946 1.26e-01 11 6.3340012989 1.26e-01 12 6.3313484285 1.26e-01 13 6.3436007386 1.26e-01 14 6.3374852973 1.26e-01 15 6.3211152344 1.26e-01 16 6.3083884423 1.26e-01 17 -0.0142785345 1.87e-02 18 -0.8509528593 1.20e-03 19 -0.8610324706 2.66e-04 20 -0.8622169856 7.48e-05 21 -0.8623446246 1.38e-05 22 -0.8623479405 1.21e-06 23 -0.8623479515 1.21e-07 24 -0.8623479516 1.27e-08 25 -0.8623479516 1.22e-09 26 -0.8623479516 7.19e-11 Convergence criterion met --------------------------------------- SCF time: CPU 6.05s wall 8.00s = 2.000000000 SCF energy in the final basis set = -0.8623479516 Total energy in the final basis set = -0.8623479516 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 0.051018 0.004890 2 0 16 0.003337 0.001403 3 2 14 0.000111 0.000051 4 16 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -2.9512 Total energy for state 1: -0.97080092 au : 0.0394 S( 2) --> S( 1) amplitude = 0.9896 alpha Excited state 2: excitation energy (eV) = 4.6597 Total energy for state 2: -0.69110801 au : 1.6261 S( 1) --> S( 1) amplitude = 0.3507 alpha S( 2) --> S( 2) amplitude = 0.9104 alpha S( 2) --> V( 4) amplitude = -0.2065 alpha Excited state 3: excitation energy (eV) = 7.6658 Total energy for state 3: -0.58063485 au : 0.5384 S( 1) --> S( 1) amplitude = 0.8880 alpha S( 1) --> V( 1) amplitude = 0.1905 alpha S( 2) --> S( 2) amplitude = -0.3884 alpha Excited state 4: excitation energy (eV) = 7.8278 Total energy for state 4: -0.57468024 au : 0.9687 S( 2) --> V( 1) amplitude = 0.9898 alpha Excited state 5: excitation energy (eV) = 12.2619 Total energy for state 5: -0.41172998 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9987 alpha Excited state 6: excitation energy (eV) = 12.2619 Total energy for state 6: -0.41172998 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9987 alpha Excited state 7: excitation energy (eV) = 13.2230 Total energy for state 7: -0.37641332 au : 0.8503 S( 1) --> S( 1) amplitude = 0.2221 alpha S( 2) --> V( 4) amplitude = 0.9622 alpha Excited state 8: excitation energy (eV) = 17.0461 Total energy for state 8: -0.23591550 au : 0.1514 S( 1) --> S( 2) amplitude = 0.9351 alpha S( 1) --> V( 4) amplitude = -0.2339 alpha S( 2) --> V( 5) amplitude = -0.2571 alpha Excited state 9: excitation energy (eV) = 19.7217 Total energy for state 9: -0.13759042 au : 0.9962 S( 1) --> S( 1) amplitude = -0.1924 alpha S( 1) --> V( 1) amplitude = 0.9730 alpha Excited state 10: excitation energy (eV) = 20.0826 Total energy for state 10: -0.12432562 au : 1.0000 S( 1) --> V( 3) amplitude = -0.2266 alpha S( 2) --> V( 7) amplitude = 0.9735 alpha Excited state 11: excitation energy (eV) = 20.0826 Total energy for state 11: -0.12432562 au : 1.0000 S( 1) --> V( 2) amplitude = 0.2266 alpha S( 2) --> V( 6) amplitude = 0.9735 alpha Excited state 12: excitation energy (eV) = 20.0943 Total energy for state 12: -0.12389761 au : 0.9507 S( 1) --> S( 2) amplitude = 0.2690 alpha S( 2) --> V( 5) amplitude = 0.9614 alpha Excited state 13: excitation energy (eV) = 23.8977 Total energy for state 13: 0.01587648 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9726 alpha S( 2) --> V( 7) amplitude = 0.2272 alpha Excited state 14: excitation energy (eV) = 23.8977 Total energy for state 14: 0.01587648 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9726 alpha S( 2) --> V( 6) amplitude = -0.2272 alpha Excited state 15: excitation energy (eV) = 24.8178 Total energy for state 15: 0.04968874 au : 0.9034 S( 1) --> S( 2) amplitude = 0.2256 alpha S( 1) --> V( 4) amplitude = 0.9611 alpha Excited state 16: excitation energy (eV) = 28.8778 Total energy for state 16: 0.19889290 au : 0.9980 S( 1) --> V( 5) amplitude = -0.2403 alpha S( 2) --> V( 8) amplitude = 0.9680 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.66s System time 0.00s Wall time 4.79s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6414 -0.1845 -- Virtual -- 0.1308 0.2530 0.2981 0.2981 0.5596 0.5908 0.5908 0.9128 0.9132 1.0900 1.4794 1.4794 1.6914 1.6914 1.7187 1.9127 1.9127 2.1140 2.1140 2.2430 2.2430 2.2960 2.7013 2.9618 2.9618 2.9620 3.1026 4.0492 4.0810 4.0810 4.4425 4.4425 4.4446 5.4652 5.4652 5.4906 5.4906 6.1610 6.1610 6.2601 6.3618 6.3618 7.3287 7.3287 7.4749 7.5727 7.5727 7.7197 7.7199 8.0066 8.0068 8.1011 8.1011 8.4994 8.7074 9.0748 9.1932 9.3198 9.3198 9.4027 9.4027 10.2176 10.2828 10.2828 10.6802 13.2566 22.4291 25.8834 -------------------------------------------------------------- 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 -2.7530 XY 0.0000 YY -2.7530 XZ -0.0000 YZ 0.0000 ZZ -5.7262 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 -3.8651 XXXY 0.0000 XXYY -1.2884 XYYY 0.0000 YYYY -3.8651 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.7201 XYZZ -0.0000 YYZZ -3.7201 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.3349 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec315:59:212020ThuDec315:59:212020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.95\\\@ Total job time: 17.33s(wall), 7.90s(cpu) Thu Dec 3 15:59:21 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************