Running Job 1 of 1 h2_1.85.inp qchem h2_1.85.inp_46840.0 /mnt/beegfs/tmpdir/qchem46840/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.85.inp_46840.0 /mnt/beegfs/tmpdir/qchem46840/ 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 16:43:20 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46840// 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 1.85 $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 -0.9250000000 2 H 0.0000000000 0.0000000000 0.9250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.28604174 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) 1.850000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.37E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000018 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 0.2176704882 8.78e-04 2 24.4097041508 2.03e-01 3 24.3395258185 2.03e-01 4 24.3383923076 2.03e-01 5 24.3393819568 2.03e-01 6 24.3391719286 2.03e-01 7 24.3392854545 2.03e-01 8 24.3337742936 2.03e-01 9 24.3350088048 2.03e-01 10 24.3336412296 2.03e-01 11 24.3396891450 2.03e-01 12 24.3330554107 2.03e-01 13 24.3361332045 2.03e-01 14 24.3298612186 2.03e-01 15 24.3257637211 2.03e-01 16 24.3280661787 2.03e-01 17 -0.8134414182 6.42e-03 18 -0.9704447355 1.40e-03 19 -0.9842503638 2.10e-04 20 -0.9845905302 2.62e-05 21 -0.9845964850 5.48e-06 22 -0.9845967310 2.92e-07 23 -0.9845967313 4.14e-08 24 -0.9845967313 6.35e-09 25 -0.9845967313 1.22e-09 26 -0.9845967313 2.52e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.32s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9845967313 Total energy in the final basis set = -0.9845967313 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 0.111686 0.008474 2 0 20 0.010766 0.002848 3 1 19 0.000415 0.000050 4 16 4 0.000008 0.000001 5 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.0711 Total energy for state 1: -1.02396064 au : 0.0036 S( 1) --> S( 2) amplitude = -0.3501 alpha S( 1) --> V( 2) amplitude = -0.2542 alpha S( 2) --> S( 1) amplitude = 0.8404 alpha S( 2) --> V( 1) amplitude = -0.3018 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.98459673 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6473 alpha S( 1) --> V( 1) amplitude = -0.2668 alpha S( 2) --> S( 2) amplitude = -0.5960 alpha S( 2) --> V( 2) amplitude = -0.3705 alpha Excited state 3: excitation energy (eV) = 8.2717 Total energy for state 3: -0.68061641 au : 0.1606 S( 1) --> S( 1) amplitude = 0.6527 alpha S( 1) --> V( 1) amplitude = -0.1657 alpha S( 2) --> S( 2) amplitude = 0.7180 alpha Excited state 4: excitation energy (eV) = 9.5850 Total energy for state 4: -0.63235621 au : 0.2492 S( 1) --> S( 2) amplitude = 0.7197 alpha S( 1) --> V( 2) amplitude = 0.3364 alpha S( 2) --> S( 1) amplitude = 0.5126 alpha S( 2) --> V( 1) amplitude = 0.2340 alpha S( 2) --> V( 5) amplitude = -0.2026 alpha Excited state 5: excitation energy (eV) = 11.8475 Total energy for state 5: -0.54920937 au : 0.9023 S( 1) --> S( 2) amplitude = -0.4460 alpha S( 1) --> V( 2) amplitude = 0.1800 alpha S( 2) --> S( 1) amplitude = 0.1719 alpha S( 2) --> V( 1) amplitude = 0.8349 alpha S( 2) --> V( 5) amplitude = 0.1650 alpha Excited state 6: excitation energy (eV) = 12.5723 Total energy for state 6: -0.52257167 au : 0.9566 S( 1) --> S( 1) amplitude = 0.3556 alpha S( 1) --> V( 1) amplitude = 0.4400 alpha S( 2) --> S( 2) amplitude = -0.3081 alpha S( 2) --> V( 2) amplitude = 0.7459 alpha Excited state 7: excitation energy (eV) = 14.4840 Total energy for state 7: -0.45231853 au : 1.0000 S( 1) --> V( 7) amplitude = 0.2852 alpha S( 2) --> V( 4) amplitude = 0.9556 alpha Excited state 8: excitation energy (eV) = 14.4840 Total energy for state 8: -0.45231853 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2852 alpha S( 2) --> V( 3) amplitude = 0.9556 alpha Excited state 9: excitation energy (eV) = 16.4985 Total energy for state 9: -0.37828660 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7783 alpha S( 2) --> V( 7) amplitude = 0.6217 alpha Excited state 10: excitation energy (eV) = 16.4985 Total energy for state 10: -0.37828660 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7783 alpha S( 2) --> V( 6) amplitude = -0.6217 alpha Excited state 11: excitation energy (eV) = 17.1572 Total energy for state 11: -0.35408047 au : 0.9604 S( 1) --> S( 1) amplitude = 0.1646 alpha S( 1) --> V( 1) amplitude = 0.8080 alpha S( 1) --> V( 5) amplitude = 0.2024 alpha S( 2) --> V( 2) amplitude = -0.5024 alpha Excited state 12: excitation energy (eV) = 17.4441 Total energy for state 12: -0.34353828 au : 0.9741 S( 1) --> S( 2) amplitude = 0.3523 alpha S( 1) --> V( 2) amplitude = -0.2910 alpha S( 2) --> V( 5) amplitude = 0.8684 alpha Excited state 13: excitation energy (eV) = 18.4703 Total energy for state 13: -0.30582683 au : 0.8859 S( 1) --> S( 2) amplitude = -0.1889 alpha S( 1) --> V( 2) amplitude = 0.8147 alpha S( 1) --> V( 8) amplitude = -0.1522 alpha S( 2) --> V( 1) amplitude = -0.3730 alpha S( 2) --> V( 5) amplitude = 0.3614 alpha Excited state 14: excitation energy (eV) = 20.6937 Total energy for state 14: -0.22411543 au : 0.9366 S( 1) --> V( 1) amplitude = -0.1937 alpha S( 1) --> V( 5) amplitude = 0.8934 alpha S( 2) --> V( 8) amplitude = -0.3523 alpha Excited state 15: excitation energy (eV) = 22.0714 Total energy for state 15: -0.17348724 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6245 alpha S( 2) --> V( 7) amplitude = 0.7793 alpha Excited state 16: excitation energy (eV) = 22.0714 Total energy for state 16: -0.17348724 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6245 alpha S( 2) --> V( 6) amplitude = 0.7793 alpha Excited state 17: excitation energy (eV) = 24.4271 Total energy for state 17: -0.08691754 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9542 alpha S( 2) --> V( 4) amplitude = -0.2893 alpha Excited state 18: excitation energy (eV) = 24.4271 Total energy for state 18: -0.08691754 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9542 alpha S( 2) --> V( 3) amplitude = 0.2893 alpha Excited state 19: excitation energy (eV) = 27.8541 Total energy for state 19: 0.03902410 au : 0.9982 S( 1) --> V( 5) amplitude = 0.3402 alpha S( 2) --> V( 8) amplitude = 0.9144 alpha Excited state 20: excitation energy (eV) = 31.0211 Total energy for state 20: 0.15540770 au : 0.9971 S( 1) --> V( 2) amplitude = 0.1640 alpha S( 1) --> V( 8) amplitude = 0.8892 alpha S( 2) --> V( 5) amplitude = 0.1532 alpha S( 2) --> V( 9) amplitude = -0.3615 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.18s System time 0.00s Wall time 1.45s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5724 -0.4322 -- Virtual -- 0.2340 0.2609 0.4077 0.4077 0.4812 0.5753 0.5753 0.8431 1.1214 1.1767 1.5834 1.8026 1.8026 1.8651 1.8651 1.8682 1.8682 2.0163 2.0163 2.0559 2.1164 2.1164 2.2405 2.4216 2.4216 3.0194 3.0459 3.1597 4.3766 4.3766 4.4579 4.5053 4.5053 4.7133 5.9261 5.9261 5.9896 6.0215 6.0215 6.0528 6.0528 6.0575 6.0575 6.0867 6.0867 6.2402 6.2402 6.6821 8.0316 8.0316 8.0919 8.0919 8.1581 8.1581 8.2659 8.3902 8.3902 9.0495 9.6176 9.6804 9.6877 9.6877 9.7373 9.7373 9.9138 9.9549 22.5870 23.1215 -------------------------------------------------------------- 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 -2.5742 XY -0.0000 YY -2.5742 XZ -0.0000 YZ 0.0000 ZZ -3.3234 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 -3.0763 XXXY -0.0000 XXYY -1.0254 XYYY -0.0000 YYYY -3.0763 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.6236 XYZZ -0.0000 YYZZ -3.6236 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -19.4786 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:242021FriJan2216:43:242021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.85\\HF=-0.984596731\\@ Total job time: 4.11s(wall), 3.62s(cpu) Fri Jan 22 16:43:24 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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