Running Job 1 of 1 h2_2.65.inp qchem h2_2.65.inp_48380.0 /mnt/beegfs/tmpdir/qchem48380/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.65.inp_48380.0 /mnt/beegfs/tmpdir/qchem48380/ 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 16:44:32 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48380// 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 2.65 $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 -1.3250000000 2 H 0.0000000000 0.0000000000 1.3250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.19968951 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) 2.650000 A cutoff of 1.0D-12 yielded 205 shell pairs There are 2634 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000038 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 0.1388006021 8.00e-04 2 25.0193346427 2.04e-01 3 24.9582451259 2.04e-01 4 24.9626867528 2.04e-01 5 24.9509842003 2.04e-01 6 24.9505672998 2.04e-01 7 24.9545354439 2.04e-01 8 24.9522561208 2.04e-01 9 24.9448499495 2.04e-01 10 24.9720053471 2.04e-01 11 24.9789037865 2.04e-01 12 24.9821679027 2.04e-01 13 25.0732707883 2.04e-01 14 25.1035428228 2.04e-01 15 25.2401639517 2.04e-01 16 25.3557827059 2.03e-01 17 -0.9759504632 2.59e-03 18 -0.9975877029 3.43e-04 19 -0.9981817524 5.68e-05 20 -0.9982003192 7.58e-06 21 -0.9982007535 4.13e-07 22 -0.9982007544 4.10e-08 23 -0.9982007545 7.87e-09 24 -0.9982007545 1.38e-09 25 -0.9982007545 3.79e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.19s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9982007545 Total energy in the final basis set = -0.9982007545 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 0.097129 0.008352 2 0 20 0.006936 0.000758 3 2 18 0.000300 0.000038 4 20 0 0.000005 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1165 Total energy for state 1: -1.00248028 au : 0.0004 S( 1) --> S( 2) amplitude = 0.5410 alpha S( 1) --> V( 2) amplitude = -0.2905 alpha S( 2) --> S( 1) amplitude = 0.7127 alpha S( 2) --> V( 1) amplitude = 0.3089 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99820075 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6359 alpha S( 1) --> V( 1) amplitude = 0.2886 alpha S( 2) --> S( 2) amplitude = 0.6247 alpha S( 2) --> V( 2) amplitude = -0.3215 alpha Excited state 3: excitation energy (eV) = 9.5593 Total energy for state 3: -0.64690224 au : 0.2095 S( 1) --> S( 1) amplitude = 0.7204 alpha S( 1) --> V( 3) amplitude = -0.1877 alpha S( 2) --> S( 2) amplitude = -0.6582 alpha Excited state 4: excitation energy (eV) = 9.6893 Total energy for state 4: -0.64212546 au : 0.2506 S( 1) --> S( 2) amplitude = -0.6715 alpha S( 1) --> V( 2) amplitude = 0.1929 alpha S( 2) --> S( 1) amplitude = 0.6727 alpha S( 2) --> V( 3) amplitude = -0.2002 alpha Excited state 5: excitation energy (eV) = 12.8519 Total energy for state 5: -0.52590090 au : 0.9997 S( 1) --> S( 1) amplitude = 0.2581 alpha S( 1) --> V( 1) amplitude = -0.5743 alpha S( 2) --> S( 2) amplitude = 0.3673 alpha S( 2) --> V( 2) amplitude = 0.6616 alpha Excited state 6: excitation energy (eV) = 12.9280 Total energy for state 6: -0.52310660 au : 0.9636 S( 1) --> S( 2) amplitude = -0.4384 alpha S( 1) --> V( 2) amplitude = -0.5023 alpha S( 2) --> S( 1) amplitude = -0.1868 alpha S( 2) --> V( 1) amplitude = 0.6958 alpha Excited state 7: excitation energy (eV) = 16.0255 Total energy for state 7: -0.40927373 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5468 alpha S( 2) --> V( 5) amplitude = 0.8330 alpha Excited state 8: excitation energy (eV) = 16.0255 Total energy for state 8: -0.40927373 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5468 alpha S( 2) --> V( 4) amplitude = 0.8330 alpha Excited state 9: excitation energy (eV) = 16.1859 Total energy for state 9: -0.40338119 au : 0.9205 S( 1) --> S( 2) amplitude = -0.2264 alpha S( 1) --> V( 8) amplitude = 0.3049 alpha S( 2) --> V( 3) amplitude = 0.9158 alpha Excited state 10: excitation energy (eV) = 16.2957 Total energy for state 10: -0.39934538 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7377 alpha S( 2) --> V( 7) amplitude = 0.6695 alpha Excited state 11: excitation energy (eV) = 16.2957 Total energy for state 11: -0.39934538 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7377 alpha S( 2) --> V( 6) amplitude = 0.6695 alpha Excited state 12: excitation energy (eV) = 16.9678 Total energy for state 12: -0.37464595 au : 0.9352 S( 1) --> V( 3) amplitude = 0.9007 alpha S( 2) --> S( 2) amplitude = -0.1947 alpha S( 2) --> V( 8) amplitude = 0.3679 alpha Excited state 13: excitation energy (eV) = 18.5517 Total energy for state 13: -0.31643867 au : 0.8753 S( 1) --> V( 1) amplitude = 0.7541 alpha S( 2) --> V( 2) amplitude = 0.6491 alpha Excited state 14: excitation energy (eV) = 18.6394 Total energy for state 14: -0.31321638 au : 0.8846 S( 1) --> V( 2) amplitude = 0.7701 alpha S( 2) --> V( 1) amplitude = 0.6207 alpha Excited state 15: excitation energy (eV) = 23.2838 Total energy for state 15: -0.14253793 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6730 alpha S( 2) --> V( 7) amplitude = 0.7392 alpha Excited state 16: excitation energy (eV) = 23.2838 Total energy for state 16: -0.14253793 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6730 alpha S( 2) --> V( 6) amplitude = 0.7392 alpha Excited state 17: excitation energy (eV) = 23.6106 Total energy for state 17: -0.13052763 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8340 alpha S( 2) --> V( 5) amplitude = -0.5506 alpha Excited state 18: excitation energy (eV) = 23.6106 Total energy for state 18: -0.13052763 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8340 alpha S( 2) --> V( 4) amplitude = -0.5506 alpha Excited state 19: excitation energy (eV) = 25.7731 Total energy for state 19: -0.05105652 au : 0.9932 S( 1) --> V( 3) amplitude = -0.3681 alpha S( 2) --> V( 8) amplitude = 0.9164 alpha Excited state 20: excitation energy (eV) = 26.7434 Total energy for state 20: -0.01539786 au : 0.9934 S( 1) --> V( 8) amplitude = 0.9375 alpha S( 2) --> V( 3) amplitude = -0.3039 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.99s System time 0.00s Wall time 1.32s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5220 -0.4787 -- Virtual -- 0.2435 0.2590 0.3968 0.4449 0.4449 0.5132 0.5132 0.6894 1.0762 1.1706 1.7911 1.7911 1.8415 1.8509 1.8538 1.8538 2.0521 2.0553 2.0553 2.0670 2.0670 2.0701 2.0701 2.1008 2.1008 2.3667 3.0601 3.0948 4.4139 4.4139 4.4582 4.4582 4.5136 4.5400 6.0559 6.0559 6.0559 6.0559 6.0560 6.0560 6.0560 6.0560 6.0562 6.0562 6.0568 6.0568 6.0621 6.0751 8.0895 8.1105 8.1105 8.1214 8.1214 8.1233 8.1233 8.1379 8.1379 8.2526 9.6365 9.6590 9.6949 9.6949 9.7138 9.7138 9.7497 9.7653 22.5049 22.5754 -------------------------------------------------------------- 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 -2.6622 XY 0.0000 YY -2.6622 XZ 0.0000 YZ 0.0000 ZZ -2.8400 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 -3.2907 XXXY 0.0000 XXYY -1.0969 XYYY 0.0000 YYYY -3.2907 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.8725 XYZZ -0.0000 YYZZ -5.8725 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3167 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:362021FriJan2216:44:362021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.65\\HF=-0.998200754\\@ Total job time: 3.86s(wall), 3.29s(cpu) Fri Jan 22 16:44:36 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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