Running Job 1 of 1 h2_3,30.inp qchem h2_3,30.inp_39133.0 /mnt/beegfs/tmpdir/qchem39133/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,30.inp_39133.0 /mnt/beegfs/tmpdir/qchem39133/ 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 11:50:20 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39133// 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 3.30 $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 -1.6500000000 2 H 0.0000000000 0.0000000000 1.6500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16035673 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) 3.300000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 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 = -0.0000000006 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 0.1028757521 7.66e-04 2 24.7587272360 2.03e-01 3 24.6986573311 2.03e-01 4 24.7027849518 2.03e-01 5 24.6923647757 2.03e-01 6 24.6913354720 2.03e-01 7 24.6962089934 2.03e-01 8 24.6912278765 2.03e-01 9 24.6853704874 2.03e-01 10 24.7752876974 2.03e-01 11 24.8558477811 2.03e-01 12 24.8925254633 2.03e-01 13 24.9967539778 2.03e-01 14 25.0048227004 2.03e-01 15 25.0222441101 2.03e-01 16 25.0106407758 2.03e-01 17 -0.9759591313 2.63e-03 18 -0.9986676908 4.86e-04 19 -0.9996281839 6.31e-05 20 -0.9996478903 9.04e-06 21 -0.9996486531 1.82e-07 22 -0.9996486533 2.23e-08 23 -0.9996486533 3.52e-09 24 -0.9996486533 6.13e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.82s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9996486533 Total energy in the final basis set = -0.9996486533 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 0.090446 0.008257 2 0 20 0.006016 0.000599 3 2 18 0.000227 0.000023 4 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0162 Total energy for state 1: -1.00024248 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6024 alpha S( 1) --> V( 2) amplitude = -0.2898 alpha S( 2) --> S( 1) amplitude = 0.6551 alpha S( 2) --> V( 1) amplitude = -0.3309 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99964865 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6251 alpha S( 1) --> V( 1) amplitude = -0.3197 alpha S( 2) --> S( 2) amplitude = 0.6340 alpha S( 2) --> V( 2) amplitude = -0.3007 alpha Excited state 3: excitation energy (eV) = 10.3292 Total energy for state 3: -0.62005714 au : 0.3003 S( 1) --> S( 2) amplitude = -0.6098 alpha S( 1) --> V( 2) amplitude = 0.1580 alpha S( 2) --> S( 1) amplitude = 0.7392 alpha S( 2) --> V( 1) amplitude = 0.2012 alpha Excited state 4: excitation energy (eV) = 10.3335 Total energy for state 4: -0.61990019 au : 0.2737 S( 1) --> S( 1) amplitude = 0.7574 alpha S( 2) --> S( 2) amplitude = -0.6089 alpha Excited state 5: excitation energy (eV) = 12.9624 Total energy for state 5: -0.52328828 au : 0.9639 S( 1) --> S( 1) amplitude = 0.1673 alpha S( 1) --> V( 1) amplitude = 0.5856 alpha S( 2) --> S( 2) amplitude = 0.4550 alpha S( 2) --> V( 2) amplitude = 0.6126 alpha Excited state 6: excitation energy (eV) = 13.0279 Total energy for state 6: -0.52088133 au : 0.9286 S( 1) --> S( 2) amplitude = 0.4961 alpha S( 1) --> V( 2) amplitude = 0.5517 alpha S( 2) --> V( 1) amplitude = 0.6201 alpha S( 2) --> V( 3) amplitude = -0.1524 alpha Excited state 7: excitation energy (eV) = 15.9590 Total energy for state 7: -0.41316762 au : 0.9121 S( 1) --> V( 2) amplitude = -0.3018 alpha S( 1) --> V( 8) amplitude = 0.4508 alpha S( 2) --> V( 1) amplitude = 0.3631 alpha S( 2) --> V( 3) amplitude = 0.7407 alpha Excited state 8: excitation energy (eV) = 16.1486 Total energy for state 8: -0.40619828 au : 0.9034 S( 1) --> V( 1) amplitude = 0.3976 alpha S( 1) --> V( 3) amplitude = 0.7071 alpha S( 2) --> V( 2) amplitude = -0.2895 alpha S( 2) --> V( 8) amplitude = 0.4796 alpha Excited state 9: excitation energy (eV) = 16.2808 Total energy for state 9: -0.40134099 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6609 alpha S( 2) --> V( 4) amplitude = 0.7454 alpha Excited state 10: excitation energy (eV) = 16.2808 Total energy for state 10: -0.40134099 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6609 alpha S( 2) --> V( 5) amplitude = 0.7454 alpha Excited state 11: excitation energy (eV) = 16.3069 Total energy for state 11: -0.40038075 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7053 alpha S( 2) --> V( 6) amplitude = 0.7035 alpha Excited state 12: excitation energy (eV) = 16.3069 Total energy for state 12: -0.40038075 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7053 alpha S( 2) --> V( 7) amplitude = 0.7035 alpha Excited state 13: excitation energy (eV) = 19.7341 Total energy for state 13: -0.27443542 au : 0.8789 S( 1) --> V( 1) amplitude = -0.5850 alpha S( 1) --> V( 3) amplitude = 0.4431 alpha S( 2) --> V( 2) amplitude = 0.6459 alpha S( 2) --> V( 8) amplitude = 0.1988 alpha Excited state 14: excitation energy (eV) = 19.7444 Total energy for state 14: -0.27405359 au : 0.8793 S( 1) --> V( 2) amplitude = 0.6907 alpha S( 1) --> V( 8) amplitude = 0.1640 alpha S( 2) --> V( 1) amplitude = -0.5488 alpha S( 2) --> V( 3) amplitude = 0.4357 alpha Excited state 15: excitation energy (eV) = 24.1926 Total energy for state 15: -0.11058728 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7065 alpha S( 2) --> V( 6) amplitude = 0.7076 alpha Excited state 16: excitation energy (eV) = 24.1926 Total energy for state 16: -0.11058728 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7065 alpha S( 2) --> V( 7) amplitude = 0.7076 alpha Excited state 17: excitation energy (eV) = 24.2241 Total energy for state 17: -0.10942816 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7476 alpha S( 2) --> V( 4) amplitude = -0.6640 alpha Excited state 18: excitation energy (eV) = 24.2241 Total energy for state 18: -0.10942816 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7476 alpha S( 2) --> V( 5) amplitude = -0.6640 alpha Excited state 19: excitation energy (eV) = 24.6999 Total energy for state 19: -0.09194472 au : 0.9931 S( 1) --> V( 3) amplitude = -0.5131 alpha S( 2) --> V( 8) amplitude = 0.8462 alpha Excited state 20: excitation energy (eV) = 24.9222 Total energy for state 20: -0.08377514 au : 0.9925 S( 1) --> V( 8) amplitude = 0.8691 alpha S( 2) --> V( 3) amplitude = -0.4718 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 1.31s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5080 -0.4921 -- Virtual -- 0.2298 0.2617 0.4232 0.4689 0.4689 0.4878 0.4878 0.5808 1.1194 1.1351 1.7514 1.8112 1.8112 1.8403 1.8403 1.9410 2.0678 2.0678 2.0683 2.0683 2.0683 2.0683 2.0691 2.0691 2.0704 2.1054 3.0332 3.0826 4.3749 4.4172 4.4172 4.4456 4.4456 4.5640 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0554 6.0557 8.1209 8.1209 8.1210 8.1212 8.1212 8.1213 8.1213 8.1216 8.1216 8.1287 9.6227 9.6565 9.6783 9.6938 9.6938 9.7077 9.7077 9.7638 22.2189 22.6517 -------------------------------------------------------------- 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 -2.6827 XY -0.0000 YY -2.6827 XZ 0.0000 YZ 0.0000 ZZ -2.7267 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 -3.3460 XXXY -0.0000 XXYY -1.1153 XYYY -0.0000 YYYY -3.3460 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -8.4448 XYZZ -0.0000 YYZZ -8.4448 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -47.4651 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:252020ThuDec311:50:252020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.3\\HF=-0.999648653\\@ Total job time: 4.95s(wall), 2.76s(cpu) Thu Dec 3 11:50:25 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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