Running Job 1 of 1 h2_2.60.inp qchem h2_2.60.inp_10020.0 /mnt/beegfs/tmpdir/qchem10020/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.60.inp_10020.0 /mnt/beegfs/tmpdir/qchem10020/ 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 16:34:29 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem10020// 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 2.60 $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 -1.3000000000 2 H 0.0000000000 0.0000000000 1.3000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.20352970 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) 2.600000 A cutoff of 1.0D-12 yielded 207 shell pairs There are 2646 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000036 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 0.1325924084 7.54e-04 2 -0.9676488588 8.10e-03 3 -0.9689128658 7.86e-03 4 -0.9911313032 2.29e-03 5 -0.9949812883 1.75e-05 6 -0.9949814246 3.31e-05 7 -0.9949824851 8.81e-07 8 -0.9949824856 8.40e-08 9 -0.9949824856 6.09e-09 10 -0.9949824856 8.92e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.42s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9949824856 Total energy in the final basis set = -0.9949824856 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 0.049432 0.004291 2 0 20 0.001679 0.000183 3 8 12 0.000034 0.000004 4 20 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.5820 Total energy for state 1: -0.82659669 au : 0.0401 S( 1) --> S( 2) amplitude = 0.4552 alpha S( 1) --> V( 2) amplitude = 0.1624 alpha S( 2) --> S( 1) amplitude = 0.8542 alpha S( 2) --> V( 1) amplitude = -0.1820 alpha Excited state 2: excitation energy (eV) = 4.9397 Total energy for state 2: -0.81345269 au : 1.9619 S( 1) --> S( 1) amplitude = 0.7197 alpha S( 1) --> V( 1) amplitude = -0.1737 alpha S( 2) --> S( 2) amplitude = 0.6392 alpha S( 2) --> V( 2) amplitude = 0.1983 alpha Excited state 3: excitation energy (eV) = 9.2097 Total energy for state 3: -0.65653317 au : 0.1826 S( 1) --> S( 1) amplitude = -0.6723 alpha S( 2) --> S( 2) amplitude = 0.7338 alpha Excited state 4: excitation energy (eV) = 9.6271 Total energy for state 4: -0.64119385 au : 0.1758 S( 1) --> S( 2) amplitude = 0.8487 alpha S( 2) --> S( 1) amplitude = -0.4986 alpha Excited state 5: excitation energy (eV) = 14.4828 Total energy for state 5: -0.46274992 au : 0.9619 S( 1) --> S( 2) amplitude = 0.2395 alpha S( 1) --> V( 2) amplitude = -0.5007 alpha S( 2) --> V( 1) amplitude = 0.8144 alpha Excited state 6: excitation energy (eV) = 14.5538 Total energy for state 6: -0.46013992 au : 1.0265 S( 1) --> S( 1) amplitude = -0.1669 alpha S( 1) --> V( 1) amplitude = -0.5847 alpha S( 2) --> S( 2) amplitude = -0.2138 alpha S( 2) --> V( 2) amplitude = 0.7591 alpha Excited state 7: excitation energy (eV) = 17.7448 Total energy for state 7: -0.34287415 au : 0.8641 S( 1) --> V( 1) amplitude = 0.7896 alpha S( 2) --> V( 2) amplitude = 0.6101 alpha Excited state 8: excitation energy (eV) = 17.8712 Total energy for state 8: -0.33822912 au : 0.8749 S( 1) --> V( 2) amplitude = 0.8266 alpha S( 2) --> V( 1) amplitude = 0.5389 alpha Excited state 9: excitation energy (eV) = 18.1864 Total energy for state 9: -0.32664600 au : 0.9655 S( 1) --> V( 8) amplitude = -0.1667 alpha S( 2) --> V( 3) amplitude = 0.9715 alpha Excited state 10: excitation energy (eV) = 18.6725 Total energy for state 10: -0.30877890 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3958 alpha S( 2) --> V( 5) amplitude = 0.9176 alpha Excited state 11: excitation energy (eV) = 18.6725 Total energy for state 11: -0.30877890 au : 1.0000 S( 1) --> V( 6) amplitude = 0.3958 alpha S( 2) --> V( 4) amplitude = 0.9176 alpha Excited state 12: excitation energy (eV) = 19.1659 Total energy for state 12: -0.29064710 au : 0.9767 S( 1) --> V( 3) amplitude = 0.9719 alpha S( 2) --> V( 8) amplitude = -0.2099 alpha Excited state 13: excitation energy (eV) = 19.2231 Total energy for state 13: -0.28854532 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7940 alpha S( 2) --> V( 7) amplitude = 0.6065 alpha Excited state 14: excitation energy (eV) = 19.2231 Total energy for state 14: -0.28854532 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7940 alpha S( 2) --> V( 6) amplitude = 0.6065 alpha Excited state 15: excitation energy (eV) = 22.7030 Total energy for state 15: -0.16066281 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6073 alpha S( 2) --> V( 7) amplitude = 0.7943 alpha Excited state 16: excitation energy (eV) = 22.7030 Total energy for state 16: -0.16066281 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6073 alpha S( 2) --> V( 6) amplitude = 0.7943 alpha Excited state 17: excitation energy (eV) = 23.2900 Total energy for state 17: -0.13909058 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9177 alpha S( 2) --> V( 5) amplitude = -0.3967 alpha Excited state 18: excitation energy (eV) = 23.2900 Total energy for state 18: -0.13909058 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9177 alpha S( 2) --> V( 4) amplitude = -0.3967 alpha Excited state 19: excitation energy (eV) = 26.5128 Total energy for state 19: -0.02065465 au : 0.9989 S( 1) --> V( 3) amplitude = 0.2086 alpha S( 2) --> V( 8) amplitude = 0.9751 alpha Excited state 20: excitation energy (eV) = 27.5953 Total energy for state 20: 0.01912716 au : 0.9988 S( 1) --> V( 8) amplitude = 0.9832 alpha S( 2) --> V( 3) amplitude = 0.1628 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.01s System time 0.00s Wall time 1.77s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4052 -0.3633 -- Virtual -- 0.1995 0.2127 0.3284 0.3695 0.3695 0.4387 0.4387 0.6148 0.9789 1.0703 1.6678 1.6678 1.7132 1.7302 1.7302 1.7402 1.9102 1.9176 1.9176 1.9312 1.9314 1.9351 1.9354 1.9731 1.9731 2.2606 2.8979 2.9248 4.2484 4.2484 4.2918 4.2918 4.3511 4.3792 5.8655 5.8656 5.8656 5.8657 5.8657 5.8657 5.8657 5.8657 5.8659 5.8659 5.8669 5.8669 5.8724 5.8893 7.8460 7.8716 7.8716 7.8851 7.8853 7.8876 7.8878 7.9064 7.9064 8.0426 9.3323 9.3484 9.4510 9.4510 9.4697 9.4697 9.5117 9.5164 22.2880 22.3425 -------------------------------------------------------------- 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 -2.7303 XY 0.0000 YY -2.7303 XZ -0.0000 YZ 0.0000 ZZ -2.9554 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 -3.5198 XXXY 0.0000 XXYY -1.1733 XYYY 0.0000 YYYY -3.5198 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -5.9189 XYZZ 0.0000 YYZZ -5.9189 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.4741 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:322021FriJan2216:34:322021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.6\\\@ Total job time: 3.77s(wall), 2.55s(cpu) Fri Jan 22 16:34:32 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************