Running Job 1 of 1 h2_3.25.inp qchem h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/ 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 16:45:17 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem578// 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 3.25 $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 -1.6250000000 2 H 0.0000000000 0.0000000000 1.6250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16282376 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) 3.250000 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 0.1051290277 7.68e-04 2 24.7541084709 2.03e-01 3 24.6940273594 2.03e-01 4 24.6981462409 2.03e-01 5 24.6877426900 2.03e-01 6 24.6867645689 2.03e-01 7 24.6914894094 2.03e-01 8 24.6864708454 2.03e-01 9 24.6789961281 2.03e-01 10 24.7638217745 2.03e-01 11 24.8262143564 2.03e-01 12 24.8577020464 2.03e-01 13 24.9906208289 2.03e-01 14 25.0028331532 2.03e-01 15 25.0207753888 2.03e-01 16 25.0196946293 2.03e-01 17 -0.9228760550 3.37e-03 18 -0.9880556474 1.24e-03 19 -0.9995334323 8.85e-05 20 -0.9996076145 8.74e-06 21 -0.9996082393 3.94e-07 22 -0.9996082400 4.78e-08 23 -0.9996082400 8.08e-09 24 -0.9996082400 3.05e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.83s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9996082400 Total energy in the final basis set = -0.9996082400 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 0.090778 0.008262 2 0 20 0.006049 0.000599 3 2 18 0.000232 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) = -0.0189 Total energy for state 1: -1.00030198 au : 0.0000 S( 1) --> S( 2) amplitude = 0.5995 alpha S( 1) --> V( 2) amplitude = 0.2900 alpha S( 2) --> S( 1) amplitude = 0.6582 alpha S( 2) --> V( 1) amplitude = 0.3302 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99960825 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6259 alpha S( 1) --> V( 1) amplitude = 0.3184 alpha S( 2) --> S( 2) amplitude = 0.6336 alpha S( 2) --> V( 2) amplitude = 0.3018 alpha Excited state 3: excitation energy (eV) = 10.2771 Total energy for state 3: -0.62193107 au : 0.2969 S( 1) --> S( 2) amplitude = -0.6139 alpha S( 1) --> V( 2) amplitude = -0.1587 alpha S( 2) --> S( 1) amplitude = 0.7356 alpha S( 2) --> V( 1) amplitude = -0.1976 alpha Excited state 4: excitation energy (eV) = 10.2782 Total energy for state 4: -0.62189235 au : 0.2692 S( 1) --> S( 1) amplitude = 0.7551 alpha S( 2) --> S( 2) amplitude = -0.6124 alpha Excited state 5: excitation energy (eV) = 12.9644 Total energy for state 5: -0.52317577 au : 0.9684 S( 1) --> S( 1) amplitude = -0.1736 alpha S( 1) --> V( 1) amplitude = 0.5835 alpha S( 2) --> S( 2) amplitude = -0.4487 alpha S( 2) --> V( 2) amplitude = 0.6178 alpha Excited state 6: excitation energy (eV) = 13.0355 Total energy for state 6: -0.52056264 au : 0.9323 S( 1) --> S( 2) amplitude = -0.4923 alpha S( 1) --> V( 2) amplitude = 0.5527 alpha S( 2) --> V( 1) amplitude = 0.6213 alpha S( 2) --> V( 3) amplitude = -0.1523 alpha Excited state 7: excitation energy (eV) = 15.9483 Total energy for state 7: -0.41352082 au : 0.9104 S( 1) --> V( 2) amplitude = -0.2882 alpha S( 1) --> V( 8) amplitude = -0.4394 alpha S( 2) --> V( 1) amplitude = 0.3543 alpha S( 2) --> V( 3) amplitude = 0.7557 alpha Excited state 8: excitation energy (eV) = 16.1658 Total energy for state 8: -0.40552485 au : 0.9018 S( 1) --> V( 1) amplitude = 0.3908 alpha S( 1) --> V( 3) amplitude = 0.7214 alpha S( 2) --> V( 2) amplitude = -0.2761 alpha S( 2) --> V( 8) amplitude = -0.4700 alpha Excited state 9: excitation energy (eV) = 16.2745 Total energy for state 9: -0.40153024 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6559 alpha S( 2) --> V( 4) amplitude = 0.7498 alpha Excited state 10: excitation energy (eV) = 16.2745 Total energy for state 10: -0.40153024 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6559 alpha S( 2) --> V( 5) amplitude = 0.7498 alpha Excited state 11: excitation energy (eV) = 16.3066 Total energy for state 11: -0.40035326 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7066 alpha S( 2) --> V( 6) amplitude = 0.7022 alpha Excited state 12: excitation energy (eV) = 16.3066 Total energy for state 12: -0.40035326 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7066 alpha S( 2) --> V( 7) amplitude = 0.7022 alpha Excited state 13: excitation energy (eV) = 19.6631 Total energy for state 13: -0.27700439 au : 0.8807 S( 1) --> V( 1) amplitude = -0.5949 alpha S( 1) --> V( 3) amplitude = 0.4364 alpha S( 2) --> V( 2) amplitude = 0.6466 alpha S( 2) --> V( 8) amplitude = -0.1802 alpha Excited state 14: excitation energy (eV) = 19.6711 Total energy for state 14: -0.27670868 au : 0.8810 S( 1) --> V( 2) amplitude = 0.6952 alpha S( 2) --> V( 1) amplitude = -0.5557 alpha S( 2) --> V( 3) amplitude = 0.4262 alpha Excited state 15: excitation energy (eV) = 24.1318 Total energy for state 15: -0.11278113 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7052 alpha S( 2) --> V( 6) amplitude = 0.7089 alpha Excited state 16: excitation energy (eV) = 24.1318 Total energy for state 16: -0.11278113 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7052 alpha S( 2) --> V( 7) amplitude = 0.7089 alpha Excited state 17: excitation energy (eV) = 24.1705 Total energy for state 17: -0.11135998 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7520 alpha S( 2) --> V( 4) amplitude = -0.6590 alpha Excited state 18: excitation energy (eV) = 24.1705 Total energy for state 18: -0.11135998 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7520 alpha S( 2) --> V( 5) amplitude = -0.6590 alpha Excited state 19: excitation energy (eV) = 24.7442 Total energy for state 19: -0.09027378 au : 0.9928 S( 1) --> V( 3) amplitude = 0.4984 alpha S( 2) --> V( 8) amplitude = 0.8558 alpha Excited state 20: excitation energy (eV) = 25.0026 Total energy for state 20: -0.08077950 au : 0.9922 S( 1) --> V( 8) amplitude = 0.8785 alpha S( 2) --> V( 3) amplitude = 0.4555 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.85s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5086 -0.4914 -- Virtual -- 0.2312 0.2615 0.4185 0.4677 0.4677 0.4890 0.4890 0.5885 1.1159 1.1376 1.7507 1.8096 1.8096 1.8419 1.8419 1.9416 2.0676 2.0676 2.0683 2.0683 2.0683 2.0683 2.0694 2.0694 2.0705 2.1154 3.0302 3.0857 4.3790 4.4159 4.4159 4.4471 4.4471 4.5689 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0555 6.0558 8.1205 8.1209 8.1209 8.1213 8.1213 8.1213 8.1213 8.1217 8.1217 8.1305 9.6203 9.6588 9.6814 9.6932 9.6932 9.7085 9.7085 9.7654 22.2044 22.6682 -------------------------------------------------------------- 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 -2.6820 XY -0.0000 YY -2.6820 XZ -0.0000 YZ -0.0000 ZZ -2.7313 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 -3.3441 XXXY -0.0000 XXYY -1.1147 XYYY -0.0000 YYYY -3.3441 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -8.2259 XYZZ -0.0000 YYZZ -8.2259 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -46.1653 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:212021FriJan2216:45:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.25\\HF=-0.99960824\\@ Total job time: 4.10s(wall), 2.80s(cpu) Fri Jan 22 16:45:21 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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