Running Job 1 of 1 h2_1.15.inp qchem h2_1.15.inp_37908.0 /mnt/beegfs/tmpdir/qchem37908/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.15.inp_37908.0 /mnt/beegfs/tmpdir/qchem37908/ 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 16:32:39 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37908// 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 1.15 $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 -0.5750000000 2 H 0.0000000000 0.0000000000 0.5750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.46015410 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) 1.150000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 3.50E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.3669729320 9.68e-04 2 -0.7839661288 1.88e-02 3 -0.7899681071 1.83e-02 4 -0.8090254582 1.63e-02 5 -0.8789239702 7.22e-03 6 -0.9098969794 1.10e-03 7 -0.9117734492 1.21e-04 8 -0.9118095438 1.46e-05 9 -0.9118099452 1.00e-06 10 -0.9118099505 4.39e-08 11 -0.9118099505 1.13e-08 12 -0.9118099505 1.15e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.74s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9118099505 Total energy in the final basis set = -0.9118099505 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 0.060391 0.004552 2 0 20 0.002190 0.000221 3 8 12 0.000046 0.000007 4 20 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) = -0.8710 Total energy for state 1: -0.94381714 au : 0.0408 S( 2) --> S( 1) amplitude = 0.9832 alpha Excited state 2: excitation energy (eV) = 4.9861 Total energy for state 2: -0.72857425 au : 1.8227 S( 1) --> S( 1) amplitude = 0.4913 alpha S( 2) --> S( 2) amplitude = 0.8285 alpha S( 2) --> V( 2) amplitude = 0.2423 alpha Excited state 3: excitation energy (eV) = 7.8593 Total energy for state 3: -0.62298651 au : 0.3460 S( 1) --> S( 1) amplitude = 0.8184 alpha S( 1) --> V( 1) amplitude = 0.1810 alpha S( 2) --> S( 2) amplitude = -0.5351 alpha Excited state 4: excitation energy (eV) = 9.3757 Total energy for state 4: -0.56725784 au : 0.9657 S( 2) --> S( 1) amplitude = -0.1559 alpha S( 2) --> V( 1) amplitude = 0.9835 alpha Excited state 5: excitation energy (eV) = 13.4927 Total energy for state 5: -0.41596120 au : 0.8616 S( 1) --> S( 1) amplitude = -0.2305 alpha S( 2) --> S( 2) amplitude = -0.1592 alpha S( 2) --> V( 2) amplitude = 0.9507 alpha Excited state 6: excitation energy (eV) = 13.5568 Total energy for state 6: -0.41360677 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9978 alpha Excited state 7: excitation energy (eV) = 13.5568 Total energy for state 7: -0.41360677 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9978 alpha Excited state 8: excitation energy (eV) = 14.8613 Total energy for state 8: -0.36566745 au : 0.1427 S( 1) --> S( 2) amplitude = 0.9553 alpha S( 1) --> V( 2) amplitude = 0.2302 alpha S( 2) --> V( 5) amplitude = -0.1581 alpha Excited state 9: excitation energy (eV) = 18.3902 Total energy for state 9: -0.23598314 au : 0.9841 S( 1) --> S( 1) amplitude = -0.1851 alpha S( 1) --> V( 1) amplitude = 0.9663 alpha S( 2) --> V( 2) amplitude = -0.1528 alpha Excited state 10: excitation energy (eV) = 20.2283 Total energy for state 10: -0.16843303 au : 0.9914 S( 1) --> S( 2) amplitude = 0.1925 alpha S( 2) --> V( 5) amplitude = 0.9705 alpha Excited state 11: excitation energy (eV) = 20.3292 Total energy for state 11: -0.16472468 au : 1.0000 S( 1) --> V( 4) amplitude = 0.4594 alpha S( 2) --> V( 7) amplitude = 0.8873 alpha Excited state 12: excitation energy (eV) = 20.3292 Total energy for state 12: -0.16472467 au : 1.0000 S( 1) --> V( 3) amplitude = 0.4594 alpha S( 2) --> V( 6) amplitude = 0.8873 alpha Excited state 13: excitation energy (eV) = 22.4292 Total energy for state 13: -0.08755199 au : 0.8736 S( 1) --> S( 2) amplitude = -0.2117 alpha S( 1) --> V( 2) amplitude = 0.9523 alpha S( 2) --> V( 5) amplitude = 0.1686 alpha Excited state 14: excitation energy (eV) = 22.7003 Total energy for state 14: -0.07759064 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8870 alpha S( 2) --> V( 7) amplitude = -0.4602 alpha Excited state 15: excitation energy (eV) = 22.7003 Total energy for state 15: -0.07759064 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8870 alpha S( 2) --> V( 6) amplitude = -0.4602 alpha Excited state 16: excitation energy (eV) = 28.4980 Total energy for state 16: 0.13547094 au : 0.9936 S( 1) --> V( 5) amplitude = 0.7237 alpha S( 2) --> V( 8) amplitude = -0.6845 alpha Excited state 17: excitation energy (eV) = 29.9392 Total energy for state 17: 0.18843522 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9973 alpha Excited state 18: excitation energy (eV) = 29.9392 Total energy for state 18: 0.18843522 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9973 alpha Excited state 19: excitation energy (eV) = 30.3851 Total energy for state 19: 0.20482179 au : 0.9998 S( 1) --> V( 5) amplitude = 0.6844 alpha S( 2) --> V( 8) amplitude = 0.7244 alpha Excited state 20: excitation energy (eV) = 31.8439 Total energy for state 20: 0.25843224 au : 0.9934 S( 2) --> V( 9) amplitude = 0.9918 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.86s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5675 -0.2253 -- Virtual -- 0.1509 0.2372 0.3078 0.3078 0.5304 0.5712 0.5712 0.8847 0.9656 1.0848 1.5184 1.5184 1.6239 1.7243 1.7243 1.8589 1.8589 1.9842 1.9842 2.1688 2.1688 2.2459 2.7132 2.8456 2.8456 2.9162 2.9350 4.0789 4.1266 4.1820 4.1820 4.3665 4.3665 5.1960 5.3667 5.3667 5.6636 5.6636 5.7321 5.7321 6.0013 6.0013 6.7432 6.7820 6.7820 7.7981 7.7982 7.9735 7.9737 8.1193 8.1193 8.1389 8.1389 8.3523 8.4453 8.4453 8.7633 9.2245 9.3765 9.3765 9.4089 9.4318 9.5818 9.5818 10.1177 11.6643 22.3373 25.0880 -------------------------------------------------------------- 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 -2.6284 XY -0.0000 YY -2.6284 XZ -0.0000 YZ 0.0000 ZZ -4.8338 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 -3.4022 XXXY -0.0000 XXYY -1.1341 XYYY -0.0000 YYYY -3.4022 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.2674 XYZZ -0.0000 YYZZ -3.2674 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.1582 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:432021FriJan2216:32:432021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.15\\\@ Total job time: 4.12s(wall), 2.88s(cpu) Fri Jan 22 16:32:43 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************