Running Job 1 of 1 h2_2.15.inp qchem h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/ 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 16:43:48 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47334// 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-CIS $end $molecule 0 3 H 0 0 0 H 0 0 2.15 $end $rem JOBTYPE = sp METHOD = HF 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1812162420 8.42e-04 2 25.1941643485 2.03e-01 3 25.1336636346 2.03e-01 4 25.1371261491 2.03e-01 5 25.1274542916 2.03e-01 6 25.1275760656 2.03e-01 7 25.1310816430 2.03e-01 8 25.1296480477 2.03e-01 9 25.1187944400 2.03e-01 10 25.1190358900 2.03e-01 11 25.1280147033 2.03e-01 12 25.1140152439 2.03e-01 13 25.1253414439 2.03e-01 14 25.1247187384 2.03e-01 15 25.1269908174 2.03e-01 16 25.1272208422 2.03e-01 17 -0.9728189411 2.74e-03 18 -0.9923136961 4.25e-04 19 -0.9930067614 4.21e-05 20 -0.9930170864 4.75e-06 21 -0.9930172398 1.10e-06 22 -0.9930172482 1.11e-07 23 -0.9930172483 2.84e-08 24 -0.9930172483 2.32e-09 25 -0.9930172483 2.20e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.23s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9930172483 Total energy in the final basis set = -0.9930172483 Spin-flip UCIS 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 0.106998 0.008423 2 0 20 0.008566 0.001276 3 0 20 0.000372 0.000042 4 20 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.4851 Total energy for state 1: -1.01084468 au : 0.0017 S( 1) --> S( 2) amplitude = -0.4396 alpha S( 1) --> V( 2) amplitude = -0.2774 alpha S( 2) --> S( 1) amplitude = 0.7875 alpha S( 2) --> V( 1) amplitude = -0.3015 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99301725 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6437 alpha S( 1) --> V( 1) amplitude = -0.2718 alpha S( 2) --> S( 2) amplitude = -0.6093 alpha S( 2) --> V( 2) amplitude = -0.3494 alpha Excited state 3: excitation energy (eV) = 8.8296 Total energy for state 3: -0.66853678 au : 0.1693 S( 1) --> S( 1) amplitude = 0.6814 alpha S( 1) --> V( 5) amplitude = -0.1687 alpha S( 2) --> S( 2) amplitude = 0.6963 alpha Excited state 4: excitation energy (eV) = 9.4353 Total energy for state 4: -0.64627671 au : 0.2236 S( 1) --> S( 2) amplitude = 0.7208 alpha S( 1) --> V( 2) amplitude = 0.2689 alpha S( 2) --> S( 1) amplitude = 0.5815 alpha S( 2) --> V( 5) amplitude = -0.2103 alpha Excited state 5: excitation energy (eV) = 12.4705 Total energy for state 5: -0.53473411 au : 0.9529 S( 1) --> S( 2) amplitude = -0.4152 alpha S( 1) --> V( 2) amplitude = 0.3398 alpha S( 2) --> S( 1) amplitude = 0.1996 alpha S( 2) --> V( 1) amplitude = 0.7959 alpha Excited state 6: excitation energy (eV) = 12.6948 Total energy for state 6: -0.52649361 au : 0.9860 S( 1) --> S( 1) amplitude = 0.3237 alpha S( 1) --> V( 1) amplitude = 0.5189 alpha S( 2) --> S( 2) amplitude = -0.3223 alpha S( 2) --> V( 2) amplitude = 0.7019 alpha Excited state 7: excitation energy (eV) = 15.2968 Total energy for state 7: -0.43087141 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3864 alpha S( 2) --> V( 4) amplitude = 0.9190 alpha Excited state 8: excitation energy (eV) = 15.2968 Total energy for state 8: -0.43087141 au : 1.0000 S( 1) --> V( 6) amplitude = 0.3864 alpha S( 2) --> V( 3) amplitude = 0.9190 alpha Excited state 9: excitation energy (eV) = 16.3443 Total energy for state 9: -0.39237641 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7717 alpha S( 2) --> V( 7) amplitude = 0.6301 alpha Excited state 10: excitation energy (eV) = 16.3443 Total energy for state 10: -0.39237641 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7717 alpha S( 2) --> V( 6) amplitude = 0.6301 alpha Excited state 11: excitation energy (eV) = 16.9287 Total energy for state 11: -0.37090012 au : 0.9590 S( 1) --> S( 2) amplitude = 0.2985 alpha S( 1) --> V( 2) amplitude = -0.1751 alpha S( 1) --> V( 8) amplitude = -0.1995 alpha S( 2) --> V( 5) amplitude = 0.9085 alpha Excited state 12: excitation energy (eV) = 17.4929 Total energy for state 12: -0.35016376 au : 0.9664 S( 1) --> V( 1) amplitude = 0.7284 alpha S( 1) --> V( 5) amplitude = 0.3582 alpha S( 2) --> S( 2) amplitude = 0.1562 alpha S( 2) --> V( 2) amplitude = -0.5377 alpha Excited state 13: excitation energy (eV) = 18.2471 Total energy for state 13: -0.32244993 au : 0.8796 S( 1) --> S( 2) amplitude = -0.1569 alpha S( 1) --> V( 2) amplitude = 0.8167 alpha S( 2) --> V( 1) amplitude = -0.4896 alpha S( 2) --> V( 5) amplitude = 0.2180 alpha Excited state 14: excitation energy (eV) = 19.0424 Total energy for state 14: -0.29322075 au : 0.8944 S( 1) --> V( 1) amplitude = -0.3146 alpha S( 1) --> V( 5) amplitude = 0.8453 alpha S( 2) --> V( 2) amplitude = 0.2398 alpha S( 2) --> V( 8) amplitude = -0.3255 alpha Excited state 15: excitation energy (eV) = 22.4949 Total energy for state 15: -0.16634315 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6335 alpha S( 2) --> V( 7) amplitude = 0.7726 alpha Excited state 16: excitation energy (eV) = 22.4949 Total energy for state 16: -0.16634315 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6335 alpha S( 2) --> V( 6) amplitude = 0.7726 alpha Excited state 17: excitation energy (eV) = 23.7434 Total energy for state 17: -0.12046436 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9184 alpha S( 2) --> V( 4) amplitude = -0.3907 alpha Excited state 18: excitation energy (eV) = 23.7434 Total energy for state 18: -0.12046436 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9184 alpha S( 2) --> V( 3) amplitude = -0.3907 alpha Excited state 19: excitation energy (eV) = 27.1278 Total energy for state 19: 0.00391168 au : 0.9967 S( 1) --> V( 5) amplitude = 0.3256 alpha S( 2) --> V( 8) amplitude = 0.9229 alpha Excited state 20: excitation energy (eV) = 29.2550 Total energy for state 20: 0.08208443 au : 0.9965 S( 1) --> V( 8) amplitude = 0.9385 alpha S( 2) --> V( 5) amplitude = 0.2098 alpha S( 2) --> V( 9) amplitude = 0.2131 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.02s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5466 -0.4557 -- Virtual -- 0.2421 0.2585 0.4206 0.4206 0.4383 0.5477 0.5477 0.7859 1.1013 1.1756 1.7420 1.7980 1.7980 1.8469 1.8469 1.9407 1.9679 1.9679 2.0511 2.0511 2.0583 2.0848 2.0848 2.2483 2.2483 2.7535 3.0711 3.0930 4.3062 4.4095 4.4095 4.4779 4.4779 4.7547 6.0296 6.0369 6.0369 6.0527 6.0527 6.0563 6.0563 6.0567 6.0567 6.0590 6.0590 6.0853 6.0853 6.1759 8.0487 8.0487 8.0490 8.1123 8.1123 8.1352 8.1352 8.2423 8.2423 8.6596 9.6052 9.6706 9.6865 9.6865 9.6916 9.7312 9.7312 9.9281 22.1959 23.0124 -------------------------------------------------------------- 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 -2.6169 XY -0.0000 YY -2.6169 XZ -0.0000 YZ -0.0000 ZZ -3.0735 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 -3.1759 XXXY -0.0000 XXYY -1.0586 XYYY -0.0000 YYYY -3.1759 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -4.3311 XYZZ -0.0000 YYZZ -4.3311 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -23.4672 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:522021FriJan2216:43:522021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.15\\HF=-0.993017248\\@ Total job time: 4.23s(wall), 3.38s(cpu) Fri Jan 22 16:43:52 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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