Running Job 1 of 1 h2_1.70.inp qchem h2_1.70.inp_46617.0 /mnt/beegfs/tmpdir/qchem46617/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.70.inp_46617.0 /mnt/beegfs/tmpdir/qchem46617/ 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 16:43:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46617// 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 1.70 $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 -0.8500000000 2 H 0.0000000000 0.0000000000 0.8500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.31128071 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) 1.700000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.21E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000015 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 0.2407221870 9.01e-04 2 23.1110115413 1.96e-01 3 23.0247522512 1.96e-01 4 23.0186760088 1.96e-01 5 23.0259841705 1.96e-01 6 23.0210716725 1.96e-01 7 23.0281265753 1.96e-01 8 23.0179181705 1.96e-01 9 23.0021083745 1.96e-01 10 23.0021451693 1.96e-01 11 22.9911781523 1.96e-01 12 22.9981142089 1.96e-01 13 23.0002829018 1.96e-01 14 22.9995047316 1.96e-01 15 22.9898783195 1.96e-01 16 22.9917836695 1.96e-01 17 -0.8512650666 5.07e-03 18 -0.9662247278 1.27e-03 19 -0.9770448916 1.99e-04 20 -0.9773557990 1.71e-05 21 -0.9773583778 3.68e-06 22 -0.9773584849 2.59e-07 23 -0.9773584852 3.59e-08 24 -0.9773584852 4.66e-09 25 -0.9773584852 6.51e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.25s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9773584852 Total energy in the final basis set = -0.9773584852 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 0.113817 0.008505 2 0 20 0.013670 0.005465 3 1 19 0.000511 0.000125 4 15 5 0.000009 0.000002 5 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.5520 Total energy for state 1: -1.03439297 au : 0.0049 S( 1) --> S( 2) amplitude = -0.2999 alpha S( 1) --> V( 2) amplitude = 0.2368 alpha S( 2) --> S( 1) amplitude = 0.8661 alpha S( 2) --> V( 1) amplitude = 0.3006 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.97735849 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6492 alpha S( 1) --> V( 1) amplitude = 0.2643 alpha S( 2) --> S( 2) amplitude = -0.5886 alpha S( 2) --> V( 2) amplitude = 0.3814 alpha Excited state 3: excitation energy (eV) = 7.9311 Total energy for state 3: -0.68589605 au : 0.1623 S( 1) --> S( 1) amplitude = 0.6374 alpha S( 1) --> V( 1) amplitude = 0.1889 alpha S( 2) --> S( 2) amplitude = 0.7283 alpha Excited state 4: excitation energy (eV) = 9.7675 Total energy for state 4: -0.61841077 au : 0.3334 S( 1) --> S( 2) amplitude = 0.6682 alpha S( 1) --> V( 2) amplitude = -0.3701 alpha S( 2) --> S( 1) amplitude = 0.4843 alpha S( 2) --> V( 1) amplitude = -0.3672 alpha S( 2) --> V( 5) amplitude = -0.1812 alpha Excited state 5: excitation energy (eV) = 11.4543 Total energy for state 5: -0.55641934 au : 0.8070 S( 1) --> S( 2) amplitude = 0.5257 alpha S( 2) --> V( 1) amplitude = 0.8107 alpha S( 2) --> V( 5) amplitude = -0.1980 alpha Excited state 6: excitation energy (eV) = 12.4890 Total energy for state 6: -0.51839445 au : 0.9343 S( 1) --> S( 1) amplitude = -0.3653 alpha S( 1) --> V( 1) amplitude = 0.3810 alpha S( 2) --> S( 2) amplitude = 0.3048 alpha S( 2) --> V( 2) amplitude = 0.7751 alpha Excited state 7: excitation energy (eV) = 13.9444 Total energy for state 7: -0.46491027 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2398 alpha S( 2) --> V( 4) amplitude = 0.9681 alpha Excited state 8: excitation energy (eV) = 13.9444 Total energy for state 8: -0.46491027 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2398 alpha S( 2) --> V( 3) amplitude = 0.9681 alpha Excited state 9: excitation energy (eV) = 16.6331 Total energy for state 9: -0.36610497 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7709 alpha S( 2) --> V( 7) amplitude = -0.6305 alpha Excited state 10: excitation energy (eV) = 16.6331 Total energy for state 10: -0.36610497 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7709 alpha S( 2) --> V( 6) amplitude = -0.6305 alpha Excited state 11: excitation energy (eV) = 17.0702 Total energy for state 11: -0.35004065 au : 0.9665 S( 1) --> S( 1) amplitude = -0.1927 alpha S( 1) --> V( 1) amplitude = 0.8374 alpha S( 1) --> V( 5) amplitude = -0.1675 alpha S( 2) --> V( 2) amplitude = -0.4557 alpha Excited state 12: excitation energy (eV) = 17.7346 Total energy for state 12: -0.32562329 au : 0.9708 S( 1) --> S( 2) amplitude = 0.3657 alpha S( 1) --> V( 2) amplitude = 0.2743 alpha S( 2) --> V( 5) amplitude = 0.8732 alpha Excited state 13: excitation energy (eV) = 18.7425 Total energy for state 13: -0.28858284 au : 0.8984 S( 1) --> S( 2) amplitude = 0.2299 alpha S( 1) --> V( 2) amplitude = 0.8271 alpha S( 2) --> V( 1) amplitude = -0.3218 alpha S( 2) --> V( 5) amplitude = -0.3559 alpha Excited state 14: excitation energy (eV) = 21.7186 Total energy for state 14: -0.17921535 au : 0.9500 S( 1) --> V( 1) amplitude = 0.1700 alpha S( 1) --> V( 5) amplitude = 0.8932 alpha S( 2) --> V( 8) amplitude = 0.3771 alpha Excited state 15: excitation energy (eV) = 21.8772 Total energy for state 15: -0.17338530 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6329 alpha S( 2) --> V( 7) amplitude = 0.7723 alpha Excited state 16: excitation energy (eV) = 21.8772 Total energy for state 16: -0.17338530 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6329 alpha S( 2) --> V( 6) amplitude = 0.7723 alpha Excited state 17: excitation energy (eV) = 24.9927 Total energy for state 17: -0.05889516 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9664 alpha S( 2) --> V( 4) amplitude = 0.2437 alpha Excited state 18: excitation energy (eV) = 24.9927 Total energy for state 18: -0.05889516 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9664 alpha S( 2) --> V( 3) amplitude = 0.2437 alpha Excited state 19: excitation energy (eV) = 28.2097 Total energy for state 19: 0.05932801 au : 0.9986 S( 1) --> V( 5) amplitude = -0.3644 alpha S( 2) --> V( 8) amplitude = 0.9038 alpha Excited state 20: excitation energy (eV) = 31.8263 Total energy for state 20: 0.19223499 au : 0.9962 S( 1) --> V( 2) amplitude = 0.1864 alpha S( 1) --> V( 8) amplitude = 0.7475 alpha S( 1) --> V( 10) amplitude = -0.2182 alpha S( 2) --> V( 9) amplitude = -0.5765 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.21s System time 0.00s Wall time 1.53s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5902 -0.4163 -- Virtual -- 0.2289 0.2633 0.4020 0.4020 0.5072 0.5909 0.5909 0.8738 1.1233 1.1763 1.5886 1.7589 1.7589 1.8810 1.8810 1.8812 1.8812 1.9873 1.9873 2.1371 2.1434 2.1434 2.3467 2.5316 2.5316 3.0170 3.0711 3.3497 4.3715 4.3715 4.5064 4.5064 4.5964 4.7263 5.8186 5.8186 5.8776 5.9695 5.9695 6.0455 6.0455 6.0604 6.0604 6.1375 6.1375 6.4593 6.4593 7.1882 8.0711 8.0711 8.0787 8.0787 8.1753 8.1753 8.4482 8.4829 8.4829 9.2064 9.6165 9.7017 9.7017 9.7309 9.7309 9.7658 9.9641 9.9867 22.7296 23.2361 -------------------------------------------------------------- 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 -2.5509 XY 0.0000 YY -2.5509 XZ -0.0000 YZ 0.0000 ZZ -3.4926 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 -3.0269 XXXY 0.0000 XXYY -1.0090 XYYY 0.0000 YYYY -3.0269 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.3441 XYZZ 0.0000 YYZZ -3.3441 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.9083 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:112021FriJan2216:43:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.7\\HF=-0.977358485\\@ Total job time: 4.14s(wall), 3.57s(cpu) Fri Jan 22 16:43:11 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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