Running Job 1 of 1 h2_3,90.inp qchem h2_3,90.inp_39795.0 /mnt/beegfs/tmpdir/qchem39795/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,90.inp_39795.0 /mnt/beegfs/tmpdir/qchem39795/ 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 Thu Dec 3 11:51:24 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39795// 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 3.90 $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 -1.9500000000 2 H 0.0000000000 0.0000000000 1.9500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13568646 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) 3.900000 A cutoff of 1.0D-12 yielded 180 shell pairs There are 2161 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.0803429940 7.44e-04 2 24.6926920292 2.03e-01 3 24.6319927474 2.03e-01 4 24.6360104534 2.03e-01 5 24.6261161002 2.03e-01 6 24.6246647620 2.03e-01 7 24.6287759161 2.03e-01 8 24.6214512962 2.03e-01 9 24.6340712515 2.03e-01 10 24.6580954703 2.03e-01 11 24.6546726646 2.03e-01 12 24.7034286849 2.03e-01 13 24.7333249787 2.03e-01 14 24.8804751155 2.03e-01 15 24.9826159292 2.03e-01 16 25.1162377822 2.02e-01 17 -0.9753541833 2.37e-03 18 -0.9973726981 6.78e-04 19 -0.9998016671 7.44e-05 20 -0.9998540684 1.28e-05 21 -0.9998557000 2.06e-07 22 -0.9998557001 1.20e-08 23 -0.9998557001 1.39e-09 24 -0.9998557001 2.23e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.61s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998557001 Total energy in the final basis set = -0.9998557001 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 0.086497 0.008245 2 0 20 0.005784 0.000598 3 2 18 0.000186 0.000023 4 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) = -0.0024 Total energy for state 1: -0.99994405 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6239 alpha S( 1) --> V( 2) amplitude = 0.2895 alpha S( 2) --> S( 1) amplitude = 0.6293 alpha S( 2) --> V( 1) amplitude = 0.3386 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99985570 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6173 alpha S( 1) --> V( 1) amplitude = 0.3333 alpha S( 2) --> S( 2) amplitude = 0.6364 alpha S( 2) --> V( 2) amplitude = 0.2939 alpha Excited state 3: excitation energy (eV) = 10.9396 Total energy for state 3: -0.59783281 au : 0.3301 S( 1) --> S( 2) amplitude = -0.5715 alpha S( 1) --> V( 2) amplitude = -0.1660 alpha S( 2) --> S( 1) amplitude = 0.7688 alpha S( 2) --> V( 1) amplitude = -0.2171 alpha Excited state 4: excitation energy (eV) = 10.9534 Total energy for state 4: -0.59732681 au : 0.3147 S( 1) --> S( 1) amplitude = 0.7762 alpha S( 1) --> V( 1) amplitude = -0.1941 alpha S( 2) --> S( 2) amplitude = -0.5736 alpha S( 2) --> V( 2) amplitude = -0.1509 alpha Excited state 5: excitation energy (eV) = 12.8658 Total energy for state 5: -0.52704644 au : 0.9109 S( 1) --> V( 1) amplitude = 0.6153 alpha S( 2) --> S( 2) amplitude = -0.5095 alpha S( 2) --> V( 2) amplitude = 0.5571 alpha Excited state 6: excitation energy (eV) = 12.8841 Total energy for state 6: -0.52637514 au : 0.8908 S( 1) --> S( 2) amplitude = -0.5278 alpha S( 1) --> V( 2) amplitude = 0.5320 alpha S( 2) --> V( 1) amplitude = 0.6251 alpha Excited state 7: excitation energy (eV) = 16.1243 Total energy for state 7: -0.40729684 au : 0.9519 S( 1) --> V( 2) amplitude = -0.3277 alpha S( 1) --> V( 8) amplitude = -0.5811 alpha S( 2) --> V( 1) amplitude = 0.3019 alpha S( 2) --> V( 3) amplitude = 0.6712 alpha Excited state 8: excitation energy (eV) = 16.1527 Total energy for state 8: -0.40625421 au : 0.9483 S( 1) --> V( 1) amplitude = 0.3130 alpha S( 1) --> V( 3) amplitude = 0.6558 alpha S( 2) --> V( 2) amplitude = -0.3217 alpha S( 2) --> V( 8) amplitude = -0.5950 alpha Excited state 9: excitation energy (eV) = 16.3066 Total energy for state 9: -0.40059965 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6929 alpha S( 2) --> V( 4) amplitude = 0.7157 alpha Excited state 10: excitation energy (eV) = 16.3066 Total energy for state 10: -0.40059965 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6929 alpha S( 2) --> V( 5) amplitude = 0.7157 alpha Excited state 11: excitation energy (eV) = 16.3083 Total energy for state 11: -0.40053722 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6997 alpha S( 2) --> V( 6) amplitude = 0.7090 alpha Excited state 12: excitation energy (eV) = 16.3083 Total energy for state 12: -0.40053722 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6997 alpha S( 2) --> V( 7) amplitude = 0.7090 alpha Excited state 13: excitation energy (eV) = 20.0831 Total energy for state 13: -0.26181572 au : 0.8418 S( 1) --> V( 1) amplitude = -0.5910 alpha S( 1) --> V( 3) amplitude = 0.3297 alpha S( 2) --> V( 2) amplitude = 0.6699 alpha S( 2) --> V( 8) amplitude = -0.3010 alpha Excited state 14: excitation energy (eV) = 20.1140 Total energy for state 14: -0.26068125 au : 0.8432 S( 1) --> V( 2) amplitude = 0.6860 alpha S( 1) --> V( 8) amplitude = -0.2906 alpha S( 2) --> V( 1) amplitude = -0.5747 alpha S( 2) --> V( 3) amplitude = 0.3344 alpha Excited state 15: excitation energy (eV) = 24.7001 Total energy for state 15: -0.09214288 au : 0.9975 S( 1) --> V( 3) amplitude = 0.6598 alpha S( 2) --> V( 8) amplitude = 0.7331 alpha Excited state 16: excitation energy (eV) = 24.7163 Total energy for state 16: -0.09154727 au : 0.9972 S( 1) --> V( 8) amplitude = 0.7480 alpha S( 2) --> V( 3) amplitude = 0.6426 alpha Excited state 17: excitation energy (eV) = 24.8121 Total energy for state 17: -0.08802823 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7117 alpha S( 2) --> V( 6) amplitude = 0.7024 alpha Excited state 18: excitation energy (eV) = 24.8121 Total energy for state 18: -0.08802822 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7117 alpha S( 2) --> V( 7) amplitude = 0.7024 alpha Excited state 19: excitation energy (eV) = 24.8141 Total energy for state 19: -0.08795299 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7183 alpha S( 2) --> V( 4) amplitude = 0.6957 alpha Excited state 20: excitation energy (eV) = 24.8141 Total energy for state 20: -0.08795299 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7183 alpha S( 2) --> V( 5) amplitude = 0.6957 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.75s System time 0.00s Wall time 4.24s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5030 -0.4969 -- Virtual -- 0.2174 0.2655 0.4657 0.4767 0.4767 0.4800 0.4800 0.5105 1.1258 1.1262 1.8001 1.8229 1.8229 1.8283 1.8283 1.8709 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0691 2.0704 3.0566 3.0587 4.4039 4.4281 4.4281 4.4336 4.4336 4.4769 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1215 8.1219 9.6356 9.6374 9.6894 9.6989 9.6989 9.7016 9.7016 9.7273 22.3938 22.4489 -------------------------------------------------------------- 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 -2.6865 XY -0.0000 YY -2.6865 XZ 0.0000 YZ -0.0000 ZZ -2.6957 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 -3.3561 XXXY -0.0000 XXYY -1.1187 XYYY -0.0000 YYYY -3.3561 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -11.3396 XYZZ -0.0000 YYZZ -11.3396 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -64.7249 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:302020ThuDec311:51:302020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.9\\HF=-0.9998557\\@ Total job time: 6.73s(wall), 2.48s(cpu) Thu Dec 3 11:51:30 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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