Running Job 1 of 1 h2_1.40.inp qchem h2_1.40.inp_43543.0 /mnt/beegfs/tmpdir/qchem43543/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.40.inp_43543.0 /mnt/beegfs/tmpdir/qchem43543/ 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 16:15:11 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem43543// 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 = 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 -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: 0.2000 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 0.2862798301 9.01e-04 2 -0.9179997850 3.18e-03 3 -0.9173261199 3.22e-03 4 -0.9493944647 1.29e-03 5 -0.9578369878 6.70e-05 6 -0.9578640739 6.56e-07 7 -0.9578640773 1.44e-07 8 -0.9578640774 9.26e-09 9 -0.9578640774 6.66e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.41s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9578640774 Total energy in the final basis set = -0.9578640774 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 0.023355 0.001760 2 0 20 0.001694 0.001385 3 19 1 0.000008 0.000005 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) = 3.2236 Total energy for state 1: -0.83939803 au : 0.0880 S( 2) --> S( 1) amplitude = 0.9958 alpha Excited state 2: excitation energy (eV) = 7.5186 Total energy for state 2: -0.68155910 au : 1.5511 S( 1) --> S( 1) amplitude = -0.3371 alpha S( 2) --> S( 2) amplitude = 0.9352 alpha Excited state 3: excitation energy (eV) = 9.1847 Total energy for state 3: -0.62033408 au : 0.5293 S( 1) --> S( 1) amplitude = 0.9337 alpha S( 2) --> S( 2) amplitude = 0.3450 alpha Excited state 4: excitation energy (eV) = 12.0582 Total energy for state 4: -0.51473213 au : 0.9186 S( 2) --> V( 1) amplitude = 0.9937 alpha Excited state 5: excitation energy (eV) = 13.7407 Total energy for state 5: -0.45290301 au : 0.2257 S( 1) --> S( 2) amplitude = 0.9919 alpha Excited state 6: excitation energy (eV) = 15.1933 Total energy for state 6: -0.39952078 au : 0.9683 S( 2) --> V( 2) amplitude = 0.9810 alpha Excited state 7: excitation energy (eV) = 16.4304 Total energy for state 7: -0.35405875 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9993 alpha Excited state 8: excitation energy (eV) = 16.4304 Total energy for state 8: -0.35405875 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9993 alpha Excited state 9: excitation energy (eV) = 18.0164 Total energy for state 9: -0.29577371 au : 0.9584 S( 1) --> V( 1) amplitude = 0.9845 alpha S( 2) --> V( 2) amplitude = -0.1546 alpha Excited state 10: excitation energy (eV) = 21.1212 Total energy for state 10: -0.18167504 au : 0.8270 S( 1) --> V( 2) amplitude = 0.9358 alpha S( 2) --> V( 5) amplitude = -0.3325 alpha Excited state 11: excitation energy (eV) = 21.7195 Total energy for state 11: -0.15968772 au : 0.9626 S( 1) --> V( 2) amplitude = 0.3337 alpha S( 2) --> V( 5) amplitude = 0.9415 alpha Excited state 12: excitation energy (eV) = 21.9730 Total energy for state 12: -0.15037279 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8285 alpha S( 2) --> V( 7) amplitude = -0.5597 alpha Excited state 13: excitation energy (eV) = 21.9730 Total energy for state 13: -0.15037279 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8285 alpha S( 2) --> V( 6) amplitude = -0.5597 alpha Excited state 14: excitation energy (eV) = 22.9090 Total energy for state 14: -0.11597520 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5598 alpha S( 2) --> V( 7) amplitude = 0.8286 alpha Excited state 15: excitation energy (eV) = 22.9090 Total energy for state 15: -0.11597520 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5598 alpha S( 2) --> V( 6) amplitude = 0.8286 alpha Excited state 16: excitation energy (eV) = 27.5739 Total energy for state 16: 0.05545813 au : 0.9975 S( 1) --> V( 5) amplitude = 0.9913 alpha Excited state 17: excitation energy (eV) = 28.5867 Total energy for state 17: 0.09267730 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9992 alpha Excited state 18: excitation energy (eV) = 28.5867 Total energy for state 18: 0.09267730 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9992 alpha Excited state 19: excitation energy (eV) = 30.9732 Total energy for state 19: 0.18038059 au : 0.9999 S( 2) --> V( 8) amplitude = 0.9914 alpha Excited state 20: excitation energy (eV) = 35.9989 Total energy for state 20: 0.36506956 au : 0.9918 S( 1) --> V( 8) amplitude = -0.1822 alpha S( 2) --> V( 9) amplitude = 0.9801 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.92s System time 0.00s Wall time 1.15s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4347 -0.2135 -- Virtual -- 0.1350 0.1911 0.2648 0.2648 0.4325 0.4885 0.4885 0.7837 0.9456 1.0149 1.4415 1.4882 1.4882 1.6935 1.6935 1.7190 1.7190 1.7612 1.7612 1.9931 1.9931 2.0693 2.4009 2.5420 2.5420 2.7554 2.8104 3.5327 4.1203 4.1203 4.1714 4.2354 4.2354 4.6348 5.3194 5.3194 5.4237 5.4237 5.6776 5.6776 5.7784 5.7784 5.7818 6.1154 6.1154 7.0285 7.0285 7.6744 7.6747 7.8224 7.8227 7.8445 7.8445 8.0588 8.2213 8.2213 8.5935 8.8032 9.1531 9.2640 9.2640 9.3494 9.3494 9.3554 9.4302 10.1302 22.1617 23.3722 -------------------------------------------------------------- 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 -2.6442 XY -0.0000 YY -2.6442 XZ 0.0000 YZ -0.0000 ZZ -4.2442 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 -3.3872 XXXY -0.0000 XXYY -1.1291 XYYY -0.0000 YYYY -3.3872 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.3379 XYZZ -0.0000 YYZZ -3.3379 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.6717 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:142021FriJan2216:15:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.4\\\@ Total job time: 2.90s(wall), 2.44s(cpu) Fri Jan 22 16:15:14 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************