Running Job 1 of 1 h2_1.75.inp qchem h2_1.75.inp_46694.0 /mnt/beegfs/tmpdir/qchem46694/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.75.inp_46694.0 /mnt/beegfs/tmpdir/qchem46694/ 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 16:43:11 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46694// 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 1.75 $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 -0.8750000000 2 H 0.0000000000 0.0000000000 0.8750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.30238698 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) 1.750000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.27E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000016 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 0.2325992358 8.93e-04 2 23.6895450313 1.99e-01 3 23.6094562686 1.99e-01 4 23.6051232347 1.99e-01 5 23.6113069443 1.99e-01 6 23.6091989300 1.99e-01 7 23.6157629010 1.99e-01 8 23.5927429583 1.99e-01 9 23.5936739033 1.99e-01 10 23.6026109194 1.99e-01 11 23.5977848447 1.99e-01 12 23.6164613046 1.99e-01 13 23.6034659965 1.99e-01 14 23.5867793914 1.99e-01 15 23.5845728894 1.99e-01 16 23.5928731004 1.99e-01 17 -0.8972705936 3.74e-03 18 -0.9715885307 1.08e-03 19 -0.9799162884 1.37e-04 20 -0.9800680757 1.56e-05 21 -0.9800701581 2.63e-06 22 -0.9800702046 1.49e-07 23 -0.9800702047 2.66e-08 24 -0.9800702047 4.88e-09 25 -0.9800702047 9.31e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.25s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9800702047 Total energy in the final basis set = -0.9800702047 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 0.113137 0.008494 2 0 20 0.012461 0.004352 3 1 19 0.000471 0.000092 4 15 5 0.000008 0.000001 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) = -1.3744 Total energy for state 1: -1.03057946 au : 0.0044 S( 1) --> S( 2) amplitude = -0.3168 alpha S( 1) --> V( 2) amplitude = 0.2430 alpha S( 2) --> S( 1) amplitude = 0.8577 alpha S( 2) --> V( 1) amplitude = 0.3012 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.98007020 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6486 alpha S( 1) --> V( 1) amplitude = 0.2653 alpha S( 2) --> S( 2) amplitude = -0.5911 alpha S( 2) --> V( 2) amplitude = 0.3778 alpha Excited state 3: excitation energy (eV) = 8.0506 Total energy for state 3: -0.68421508 au : 0.1613 S( 1) --> S( 1) amplitude = 0.6425 alpha S( 1) --> V( 1) amplitude = 0.1815 alpha S( 2) --> S( 2) amplitude = 0.7249 alpha Excited state 4: excitation energy (eV) = 9.7028 Total energy for state 4: -0.62349865 au : 0.2924 S( 1) --> S( 2) amplitude = 0.6942 alpha S( 1) --> V( 2) amplitude = -0.3600 alpha S( 2) --> S( 1) amplitude = 0.4927 alpha S( 2) --> V( 1) amplitude = -0.3104 alpha S( 2) --> V( 5) amplitude = -0.1914 alpha Excited state 5: excitation energy (eV) = 11.5862 Total energy for state 5: -0.55428570 au : 0.8514 S( 1) --> S( 2) amplitude = 0.4896 alpha S( 2) --> V( 1) amplitude = 0.8265 alpha S( 2) --> V( 5) amplitude = -0.1845 alpha Excited state 6: excitation energy (eV) = 12.5198 Total energy for state 6: -0.51997520 au : 0.9423 S( 1) --> S( 1) amplitude = -0.3627 alpha S( 1) --> V( 1) amplitude = 0.4022 alpha S( 2) --> S( 2) amplitude = 0.3057 alpha S( 2) --> V( 2) amplitude = 0.7649 alpha Excited state 7: excitation energy (eV) = 14.1350 Total energy for state 7: -0.46061933 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2544 alpha S( 2) --> V( 4) amplitude = 0.9644 alpha Excited state 8: excitation energy (eV) = 14.1350 Total energy for state 8: -0.46061933 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2544 alpha S( 2) --> V( 3) amplitude = 0.9644 alpha Excited state 9: excitation energy (eV) = 16.5834 Total energy for state 9: -0.37064301 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7745 alpha S( 2) --> V( 7) amplitude = -0.6262 alpha Excited state 10: excitation energy (eV) = 16.5834 Total energy for state 10: -0.37064301 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7745 alpha S( 2) --> V( 6) amplitude = -0.6262 alpha Excited state 11: excitation energy (eV) = 17.0899 Total energy for state 11: -0.35202711 au : 0.9640 S( 1) --> S( 1) amplitude = -0.1827 alpha S( 1) --> V( 1) amplitude = 0.8278 alpha S( 1) --> V( 5) amplitude = -0.1777 alpha S( 2) --> V( 2) amplitude = -0.4730 alpha Excited state 12: excitation energy (eV) = 17.6390 Total energy for state 12: -0.33184999 au : 0.9731 S( 1) --> S( 2) amplitude = 0.3634 alpha S( 1) --> V( 2) amplitude = 0.2888 alpha S( 2) --> V( 5) amplitude = 0.8680 alpha Excited state 13: excitation energy (eV) = 18.6386 Total energy for state 13: -0.29511427 au : 0.8933 S( 1) --> S( 2) amplitude = 0.2128 alpha S( 1) --> V( 2) amplitude = 0.8206 alpha S( 1) --> V( 8) amplitude = -0.1512 alpha S( 2) --> V( 1) amplitude = -0.3382 alpha S( 2) --> V( 5) amplitude = -0.3667 alpha Excited state 14: excitation energy (eV) = 21.3652 Total energy for state 14: -0.19491422 au : 0.9459 S( 1) --> V( 1) amplitude = 0.1765 alpha S( 1) --> V( 5) amplitude = 0.8944 alpha S( 2) --> V( 8) amplitude = 0.3675 alpha Excited state 15: excitation energy (eV) = 21.9406 Total energy for state 15: -0.17376946 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6287 alpha S( 2) --> V( 7) amplitude = 0.7757 alpha Excited state 16: excitation energy (eV) = 21.9406 Total energy for state 16: -0.17376946 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6287 alpha S( 2) --> V( 6) amplitude = 0.7757 alpha Excited state 17: excitation energy (eV) = 24.7858 Total energy for state 17: -0.06920996 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9627 alpha S( 2) --> V( 4) amplitude = 0.2584 alpha Excited state 18: excitation energy (eV) = 24.7858 Total energy for state 18: -0.06920996 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9627 alpha S( 2) --> V( 3) amplitude = 0.2584 alpha Excited state 19: excitation energy (eV) = 28.0903 Total energy for state 19: 0.05223083 au : 0.9985 S( 1) --> V( 5) amplitude = -0.3549 alpha S( 2) --> V( 8) amplitude = 0.9080 alpha Excited state 20: excitation energy (eV) = 31.5902 Total energy for state 20: 0.18084920 au : 0.9967 S( 1) --> V( 2) amplitude = 0.1791 alpha S( 1) --> V( 8) amplitude = 0.8169 alpha S( 1) --> V( 10) amplitude = 0.1826 alpha S( 2) --> V( 9) amplitude = -0.4873 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.20s System time 0.00s Wall time 1.50s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5838 -0.4219 -- Virtual -- 0.2307 0.2624 0.4038 0.4038 0.4984 0.5856 0.5856 0.8633 1.1232 1.1764 1.5846 1.7749 1.7749 1.8724 1.8724 1.8752 1.8752 1.9978 1.9978 2.1080 2.1335 2.1335 2.3093 2.4934 2.4934 3.0163 3.0680 3.2791 4.3712 4.3712 4.5068 4.5068 4.5585 4.7114 5.8578 5.8578 5.9207 5.9912 5.9912 6.0487 6.0487 6.0590 6.0590 6.1158 6.1158 6.3711 6.3711 7.0029 8.0537 8.0537 8.0830 8.0830 8.1692 8.1692 8.3813 8.4516 8.4516 9.1688 9.6198 9.6974 9.6974 9.7212 9.7330 9.7330 9.9626 9.9714 22.7168 23.1855 -------------------------------------------------------------- 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 -2.5586 XY -0.0000 YY -2.5586 XZ -0.0000 YZ -0.0000 ZZ -3.4323 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 -3.0427 XXXY -0.0000 XXYY -1.0142 XYYY -0.0000 YYYY -3.0427 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.4310 XYZZ -0.0000 YYZZ -3.4310 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.3972 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:152021FriJan2216:43:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.75\\HF=-0.980070205\\@ Total job time: 4.09s(wall), 3.56s(cpu) Fri Jan 22 16:43:16 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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