Running Job 1 of 1 h2_3.00.inp qchem h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/ 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 16:44:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48898// 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 3.00 $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 -1.5000000000 2 H 0.0000000000 0.0000000000 1.5000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17639240 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) 3.000000 A cutoff of 1.0D-12 yielded 199 shell pairs There are 2533 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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 0.1175220424 7.79e-04 2 24.7595593545 2.03e-01 3 24.6991835472 2.03e-01 4 24.7032765193 2.03e-01 5 24.6928997453 2.03e-01 6 24.6921853359 2.03e-01 7 24.6961720379 2.03e-01 8 24.6910467306 2.03e-01 9 24.6805079970 2.03e-01 10 24.7327951335 2.03e-01 11 24.7436840110 2.03e-01 12 24.7541763937 2.03e-01 13 24.8325917256 2.03e-01 14 24.8647177271 2.03e-01 15 24.8994209207 2.03e-01 16 25.0141567735 2.03e-01 17 -0.9803074856 2.21e-03 18 -0.9980639824 5.10e-04 19 -0.9992538529 6.75e-05 20 -0.9992858839 1.15e-05 21 -0.9992871361 1.32e-07 22 -0.9992871362 2.08e-08 23 -0.9992871362 5.44e-09 24 -0.9992871362 2.94e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.98s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9992871362 Total energy in the final basis set = -0.9992871362 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.092661 0.008295 2 0 20 0.006314 0.000599 3 2 18 0.000263 0.000029 4 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0407 Total energy for state 1: -1.00078415 au : 0.0001 S( 1) --> S( 2) amplitude = -0.5812 alpha S( 1) --> V( 2) amplitude = -0.2908 alpha S( 2) --> S( 1) amplitude = 0.6769 alpha S( 2) --> V( 1) amplitude = -0.3246 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99928714 au : 2.0000 S( 1) --> S( 1) amplitude = -0.6301 alpha S( 1) --> V( 1) amplitude = 0.3094 alpha S( 2) --> S( 2) amplitude = 0.6309 alpha S( 2) --> V( 2) amplitude = 0.3083 alpha Excited state 3: excitation energy (eV) = 9.9922 Total energy for state 3: -0.63208027 au : 0.2451 S( 1) --> S( 1) amplitude = 0.7423 alpha S( 1) --> V( 3) amplitude = 0.1658 alpha S( 2) --> S( 2) amplitude = 0.6310 alpha Excited state 4: excitation energy (eV) = 10.0196 Total energy for state 4: -0.63107410 au : 0.2783 S( 1) --> S( 2) amplitude = 0.6361 alpha S( 1) --> V( 2) amplitude = 0.1664 alpha S( 2) --> S( 1) amplitude = 0.7141 alpha S( 2) --> V( 1) amplitude = 0.1685 alpha S( 2) --> V( 3) amplitude = 0.1583 alpha Excited state 5: excitation energy (eV) = 12.9451 Total energy for state 5: -0.52356291 au : 0.9876 S( 1) --> S( 1) amplitude = 0.2077 alpha S( 1) --> V( 1) amplitude = 0.5798 alpha S( 2) --> S( 2) amplitude = -0.4142 alpha S( 2) --> V( 2) amplitude = 0.6405 alpha Excited state 6: excitation energy (eV) = 13.0396 Total energy for state 6: -0.52009122 au : 0.9497 S( 1) --> S( 2) amplitude = -0.4702 alpha S( 1) --> V( 2) amplitude = 0.5487 alpha S( 2) --> S( 1) amplitude = 0.1597 alpha S( 2) --> V( 1) amplitude = 0.6401 alpha Excited state 7: excitation energy (eV) = 15.9414 Total energy for state 7: -0.41345293 au : 0.9077 S( 1) --> S( 2) amplitude = -0.1712 alpha S( 1) --> V( 2) amplitude = -0.1988 alpha S( 1) --> V( 8) amplitude = 0.3821 alpha S( 2) --> V( 1) amplitude = 0.2534 alpha S( 2) --> V( 3) amplitude = 0.8430 alpha Excited state 8: excitation energy (eV) = 16.2198 Total energy for state 8: -0.40322116 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6223 alpha S( 2) --> V( 4) amplitude = 0.7779 alpha Excited state 9: excitation energy (eV) = 16.2198 Total energy for state 9: -0.40322116 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6223 alpha S( 2) --> V( 5) amplitude = 0.7779 alpha Excited state 10: excitation energy (eV) = 16.3033 Total energy for state 10: -0.40015136 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7163 alpha S( 2) --> V( 6) amplitude = 0.6923 alpha Excited state 11: excitation energy (eV) = 16.3033 Total energy for state 11: -0.40015136 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7163 alpha S( 2) --> V( 7) amplitude = -0.6923 alpha Excited state 12: excitation energy (eV) = 16.3437 Total energy for state 12: -0.39866676 au : 0.9027 S( 1) --> V( 1) amplitude = 0.2924 alpha S( 1) --> V( 3) amplitude = 0.8121 alpha S( 2) --> S( 2) amplitude = -0.1680 alpha S( 2) --> V( 2) amplitude = -0.1902 alpha S( 2) --> V( 8) amplitude = 0.4235 alpha Excited state 13: excitation energy (eV) = 19.2236 Total energy for state 13: -0.29283441 au : 0.8854 S( 1) --> V( 1) amplitude = 0.6715 alpha S( 1) --> V( 3) amplitude = -0.3320 alpha S( 2) --> V( 2) amplitude = -0.6521 alpha Excited state 14: excitation energy (eV) = 19.2381 Total energy for state 14: -0.29230031 au : 0.8853 S( 1) --> V( 2) amplitude = 0.7242 alpha S( 2) --> V( 1) amplitude = -0.6073 alpha S( 2) --> V( 3) amplitude = 0.3109 alpha Excited state 15: excitation energy (eV) = 23.8041 Total energy for state 15: -0.12450331 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6955 alpha S( 2) --> V( 6) amplitude = 0.7184 alpha Excited state 16: excitation energy (eV) = 23.8041 Total energy for state 16: -0.12450331 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6955 alpha S( 2) --> V( 7) amplitude = 0.7184 alpha Excited state 17: excitation energy (eV) = 23.9051 Total energy for state 17: -0.12079139 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7797 alpha S( 2) --> V( 4) amplitude = -0.6258 alpha Excited state 18: excitation energy (eV) = 23.9051 Total energy for state 18: -0.12079139 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7797 alpha S( 2) --> V( 5) amplitude = 0.6258 alpha Excited state 19: excitation energy (eV) = 25.0809 Total energy for state 19: -0.07758092 au : 0.9920 S( 1) --> V( 3) amplitude = -0.4337 alpha S( 2) --> V( 8) amplitude = 0.8930 alpha Excited state 20: excitation energy (eV) = 25.5703 Total energy for state 20: -0.05959530 au : 0.9919 S( 1) --> V( 8) amplitude = 0.9143 alpha S( 2) --> V( 3) amplitude = -0.3842 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.97s System time 0.00s Wall time 1.25s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5128 -0.4874 -- Virtual -- 0.2378 0.2606 0.3994 0.4600 0.4600 0.4969 0.4969 0.6295 1.0950 1.1529 1.7684 1.8008 1.8008 1.8503 1.8503 1.9155 2.0659 2.0659 2.0682 2.0682 2.0686 2.0686 2.0706 2.0736 2.0736 2.1933 3.0252 3.0979 4.4108 4.4108 4.4304 4.4545 4.4545 4.5646 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0556 6.0556 6.0556 6.0556 6.0566 6.0582 8.1155 8.1197 8.1197 8.1215 8.1215 8.1217 8.1217 8.1239 8.1239 8.1504 9.6185 9.6675 9.6914 9.6914 9.7100 9.7120 9.7120 9.7587 22.2292 22.6744 -------------------------------------------------------------- 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 -2.6768 XY 0.0000 YY -2.6768 XZ -0.0000 YZ -0.0000 ZZ -2.7626 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 -3.3299 XXXY 0.0000 XXYY -1.1100 XYYY 0.0000 YYYY -3.3299 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -7.1830 XYZZ 0.0000 YYZZ -7.1830 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -39.9952 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:022021FriJan2216:45:022021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3\\HF=-0.999287136\\@ Total job time: 3.61s(wall), 3.07s(cpu) Fri Jan 22 16:45:02 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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