Running Job 1 of 1 h2_2.15.inp qchem h2_2.15.inp_4607.0 /mnt/beegfs/tmpdir/qchem4607/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.15.inp_4607.0 /mnt/beegfs/tmpdir/qchem4607/ 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 16:33:51 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem4607// 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 2.15 $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 -1.0750000000 2 H 0.0000000000 0.0000000000 1.0750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.24612894 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) 2.150000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.62E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000025 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 0.1715005667 7.95e-04 2 -0.9585554736 8.24e-03 3 -0.9599720794 7.99e-03 4 -0.9826133549 3.09e-03 5 -0.9898492432 7.95e-05 6 -0.9898610763 3.55e-05 7 -0.9898626551 3.30e-07 8 -0.9898626555 2.22e-07 9 -0.9898626556 9.75e-09 10 -0.9898626556 1.48e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.47s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9898626556 Total energy in the final basis set = -0.9898626556 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 0.053598 0.004206 2 0 20 0.002010 0.000291 3 8 12 0.000042 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) = 4.0133 Total energy for state 1: -0.84237680 au : 0.0423 S( 1) --> S( 2) amplitude = -0.3220 alpha S( 2) --> S( 1) amplitude = 0.9174 alpha S( 2) --> V( 1) amplitude = -0.1760 alpha Excited state 2: excitation energy (eV) = 5.0043 Total energy for state 2: -0.80595902 au : 1.9640 S( 1) --> S( 1) amplitude = 0.7144 alpha S( 1) --> V( 1) amplitude = -0.1666 alpha S( 2) --> S( 2) amplitude = -0.6409 alpha S( 2) --> V( 2) amplitude = -0.2173 alpha Excited state 3: excitation energy (eV) = 8.9382 Total energy for state 3: -0.66138989 au : 0.1684 S( 1) --> S( 1) amplitude = 0.6698 alpha S( 2) --> S( 2) amplitude = 0.7355 alpha Excited state 4: excitation energy (eV) = 10.0553 Total energy for state 4: -0.62033714 au : 0.1661 S( 1) --> S( 2) amplitude = 0.9002 alpha S( 1) --> V( 2) amplitude = 0.1717 alpha S( 2) --> S( 1) amplitude = 0.3693 alpha Excited state 5: excitation energy (eV) = 13.9020 Total energy for state 5: -0.47897214 au : 0.9552 S( 1) --> S( 2) amplitude = -0.2304 alpha S( 1) --> V( 2) amplitude = 0.3172 alpha S( 2) --> V( 1) amplitude = 0.9050 alpha Excited state 6: excitation energy (eV) = 14.3702 Total energy for state 6: -0.46176823 au : 1.0104 S( 1) --> S( 1) amplitude = 0.1899 alpha S( 1) --> V( 1) amplitude = 0.5105 alpha S( 2) --> S( 2) amplitude = -0.2029 alpha S( 2) --> V( 2) amplitude = 0.8084 alpha Excited state 7: excitation energy (eV) = 17.3191 Total energy for state 7: -0.35339759 au : 0.8945 S( 1) --> V( 1) amplitude = 0.8372 alpha S( 2) --> V( 2) amplitude = -0.5329 alpha Excited state 8: excitation energy (eV) = 17.7215 Total energy for state 8: -0.33860903 au : 1.0000 S( 1) --> V( 7) amplitude = 0.2373 alpha S( 2) --> V( 4) amplitude = 0.9709 alpha Excited state 9: excitation energy (eV) = 17.7215 Total energy for state 9: -0.33860903 au : 1.0000 S( 1) --> V( 6) amplitude = 0.2373 alpha S( 2) --> V( 3) amplitude = 0.9709 alpha Excited state 10: excitation energy (eV) = 17.8685 Total energy for state 10: -0.33320584 au : 0.9030 S( 1) --> S( 2) amplitude = -0.1655 alpha S( 1) --> V( 2) amplitude = 0.8856 alpha S( 2) --> V( 1) amplitude = -0.3549 alpha S( 2) --> V( 5) amplitude = -0.2421 alpha Excited state 11: excitation energy (eV) = 19.0019 Total energy for state 11: -0.29155426 au : 0.9503 S( 1) --> V( 2) amplitude = 0.2371 alpha S( 2) --> V( 5) amplitude = 0.9552 alpha Excited state 12: excitation energy (eV) = 19.2302 Total energy for state 12: -0.28316539 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8453 alpha S( 2) --> V( 7) amplitude = 0.5328 alpha Excited state 13: excitation energy (eV) = 19.2302 Total energy for state 13: -0.28316539 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8453 alpha S( 2) --> V( 6) amplitude = 0.5328 alpha Excited state 14: excitation energy (eV) = 20.9580 Total energy for state 14: -0.21967002 au : 0.9733 S( 1) --> V( 5) amplitude = 0.9728 alpha S( 2) --> V( 8) amplitude = -0.1906 alpha Excited state 15: excitation energy (eV) = 22.4917 Total energy for state 15: -0.16330845 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5336 alpha S( 2) --> V( 7) amplitude = 0.8454 alpha Excited state 16: excitation energy (eV) = 22.4917 Total energy for state 16: -0.16330845 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5336 alpha S( 2) --> V( 6) amplitude = 0.8454 alpha Excited state 17: excitation energy (eV) = 24.1077 Total energy for state 17: -0.10391986 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9706 alpha S( 2) --> V( 4) amplitude = -0.2382 alpha Excited state 18: excitation energy (eV) = 24.1077 Total energy for state 18: -0.10391986 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9706 alpha S( 2) --> V( 3) amplitude = -0.2382 alpha Excited state 19: excitation energy (eV) = 28.0878 Total energy for state 19: 0.04234535 au : 1.0000 S( 1) --> V( 5) amplitude = 0.1876 alpha S( 2) --> V( 8) amplitude = 0.9781 alpha Excited state 20: excitation energy (eV) = 30.2117 Total energy for state 20: 0.12039630 au : 0.9998 S( 1) --> V( 8) amplitude = 0.9863 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.53s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4245 -0.3436 -- Virtual -- 0.1974 0.2127 0.3480 0.3480 0.3646 0.4691 0.4691 0.7006 1.0011 1.0756 1.6263 1.6741 1.6741 1.7235 1.7235 1.8111 1.8370 1.8370 1.9161 1.9161 1.9261 1.9489 1.9490 2.1106 2.1106 2.6091 2.9035 2.9241 4.1413 4.2431 4.2431 4.3109 4.3109 4.5860 5.8385 5.8461 5.8461 5.8616 5.8617 5.8652 5.8652 5.8655 5.8655 5.8679 5.8680 5.8940 5.8940 5.9828 7.8120 7.8121 7.8121 7.8754 7.8755 7.8983 7.8984 8.0056 8.0056 8.4238 9.3112 9.3601 9.4271 9.4408 9.4408 9.4861 9.4861 9.6848 21.9553 22.7640 -------------------------------------------------------------- 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 -2.6892 XY -0.0000 YY -2.6892 XZ -0.0000 YZ -0.0000 ZZ -3.1857 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 -3.4149 XXXY -0.0000 XXYY -1.1383 XYYY -0.0000 YYYY -3.4149 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.5279 XYZZ -0.0000 YYZZ -4.5279 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -24.4771 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:542021FriJan2216:33:542021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.15\\\@ Total job time: 3.34s(wall), 2.60s(cpu) Fri Jan 22 16:33:54 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************