Running Job 1 of 1 h2_2.85.inp qchem h2_2.85.inp_49107.0 /mnt/beegfs/tmpdir/qchem49107/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.85.inp_49107.0 /mnt/beegfs/tmpdir/qchem49107/ 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 16:16:44 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem49107// 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 2.85 $end $rem JOBTYPE = sp METHOD = B3LYP 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 -1.4250000000 2 H 0.0000000000 0.0000000000 1.4250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.18567621 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) 2.850000 A cutoff of 1.0D-12 yielded 202 shell pairs There are 2589 function pairs Smallest overlap matrix eigenvalue = 1.75E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 0.1106342817 7.23e-04 2 -0.9852752506 2.51e-03 3 -0.9845521119 2.57e-03 4 -1.0022865485 4.96e-04 5 -1.0033210748 2.77e-05 6 -1.0033245333 1.55e-07 7 -1.0033245334 8.27e-08 8 -1.0033245334 2.73e-09 9 -1.0033245334 2.95e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.19s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0033245334 Total energy in the final basis set = -1.0033245334 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 0.019225 0.001891 2 0 20 0.000248 0.000025 3 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) = 7.0000 Total energy for state 1: -0.74607935 au : 0.1185 S( 1) --> S( 2) amplitude = 0.3159 alpha S( 2) --> S( 1) amplitude = 0.9439 alpha Excited state 2: excitation energy (eV) = 7.4507 Total energy for state 2: -0.72951662 au : 1.8333 S( 1) --> S( 1) amplitude = 0.8225 alpha S( 2) --> S( 2) amplitude = 0.5578 alpha Excited state 3: excitation energy (eV) = 9.1741 Total energy for state 3: -0.66618216 au : 0.2419 S( 1) --> S( 1) amplitude = -0.5642 alpha S( 2) --> S( 2) amplitude = 0.8243 alpha Excited state 4: excitation energy (eV) = 9.6499 Total energy for state 4: -0.64869677 au : 0.1676 S( 1) --> S( 2) amplitude = 0.9430 alpha S( 2) --> S( 1) amplitude = -0.3231 alpha Excited state 5: excitation energy (eV) = 16.0426 Total energy for state 5: -0.41376974 au : 0.9002 S( 1) --> V( 2) amplitude = -0.4805 alpha S( 2) --> V( 1) amplitude = 0.8683 alpha Excited state 6: excitation energy (eV) = 16.0995 Total energy for state 6: -0.41167695 au : 1.0866 S( 1) --> V( 1) amplitude = -0.5449 alpha S( 2) --> V( 2) amplitude = 0.8298 alpha Excited state 7: excitation energy (eV) = 17.6343 Total energy for state 7: -0.35527682 au : 0.8460 S( 1) --> V( 1) amplitude = 0.8340 alpha S( 2) --> V( 2) amplitude = 0.5504 alpha Excited state 8: excitation energy (eV) = 17.6967 Total energy for state 8: -0.35298261 au : 0.8398 S( 1) --> V( 2) amplitude = 0.8721 alpha S( 2) --> V( 1) amplitude = 0.4861 alpha Excited state 9: excitation energy (eV) = 19.2044 Total energy for state 9: -0.29757667 au : 0.9972 S( 2) --> V( 3) amplitude = 0.9951 alpha Excited state 10: excitation energy (eV) = 19.8973 Total energy for state 10: -0.27211039 au : 0.9981 S( 1) --> V( 3) amplitude = 0.9941 alpha Excited state 11: excitation energy (eV) = 20.5932 Total energy for state 11: -0.24653691 au : 1.0000 S( 1) --> V( 7) amplitude = 0.2894 alpha S( 2) --> V( 5) amplitude = 0.9571 alpha Excited state 12: excitation energy (eV) = 20.5932 Total energy for state 12: -0.24653691 au : 1.0000 S( 1) --> V( 6) amplitude = 0.2894 alpha S( 2) --> V( 4) amplitude = 0.9571 alpha Excited state 13: excitation energy (eV) = 21.0838 Total energy for state 13: -0.22850860 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8423 alpha S( 2) --> V( 7) amplitude = 0.5388 alpha Excited state 14: excitation energy (eV) = 21.0838 Total energy for state 14: -0.22850860 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8423 alpha S( 2) --> V( 6) amplitude = 0.5388 alpha Excited state 15: excitation energy (eV) = 22.6313 Total energy for state 15: -0.17164045 au : 1.0000 S( 1) --> V( 5) amplitude = -0.5389 alpha S( 2) --> V( 7) amplitude = 0.8423 alpha Excited state 16: excitation energy (eV) = 22.6313 Total energy for state 16: -0.17164045 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5389 alpha S( 2) --> V( 6) amplitude = 0.8423 alpha Excited state 17: excitation energy (eV) = 23.1291 Total energy for state 17: -0.15334457 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9571 alpha S( 2) --> V( 5) amplitude = -0.2895 alpha Excited state 18: excitation energy (eV) = 23.1291 Total energy for state 18: -0.15334457 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9571 alpha S( 2) --> V( 4) amplitude = -0.2895 alpha Excited state 19: excitation energy (eV) = 26.3276 Total energy for state 19: -0.03580462 au : 0.9995 S( 2) --> V( 8) amplitude = 0.9947 alpha Excited state 20: excitation energy (eV) = 27.0501 Total energy for state 20: -0.00924982 au : 0.9993 S( 1) --> V( 8) amplitude = 0.9963 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.73s System time 0.00s Wall time 0.96s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3350 -0.3082 -- Virtual -- 0.1631 0.1802 0.2761 0.3293 0.3293 0.3734 0.3734 0.5161 0.9248 0.9938 1.5906 1.5936 1.5936 1.6512 1.6512 1.6765 1.8409 1.8409 1.8448 1.8455 1.8457 1.8465 1.8469 1.8575 1.8575 2.0383 2.7580 2.8249 4.1374 4.1374 4.1854 4.1854 4.2098 4.2693 5.7453 5.7453 5.7454 5.7454 5.7454 5.7454 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 5.7480 5.7521 7.7256 7.7350 7.7350 7.7386 7.7391 7.7391 7.7397 7.7447 7.7447 7.7962 9.1264 9.1703 9.2960 9.2960 9.3180 9.3180 9.3432 9.3520 21.9478 22.2284 -------------------------------------------------------------- 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 -2.7895 XY -0.0000 YY -2.7895 XZ -0.0000 YZ -0.0000 ZZ -2.9313 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 -3.7036 XXXY -0.0000 XXYY -1.2345 XYYY -0.0000 YYYY -3.7036 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -6.9843 XYZZ -0.0000 YYZZ -6.9843 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -38.5820 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:462021FriJan2216:16:462021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.85\\\@ Total job time: 2.51s(wall), 2.03s(cpu) Fri Jan 22 16:16:46 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************