Running Job 1 of 1 h2_2.45.inp qchem h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/ 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 16:44:15 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48084// 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 2.45 $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 -1.2250000000 2 H 0.0000000000 0.0000000000 1.2250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.21599070 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) 2.450000 A cutoff of 1.0D-12 yielded 209 shell pairs There are 2652 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000032 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 0.1536893791 8.15e-04 2 25.3438769658 2.04e-01 3 25.2828325804 2.04e-01 4 25.2876028828 2.04e-01 5 25.2746460351 2.04e-01 6 25.2744129589 2.04e-01 7 25.2793420215 2.04e-01 8 25.2795708433 2.04e-01 9 25.2611946767 2.04e-01 10 25.2826647446 2.04e-01 11 25.2948208336 2.04e-01 12 25.2893205031 2.04e-01 13 25.3168710201 2.04e-01 14 25.3106416740 2.04e-01 15 25.3173642309 2.04e-01 16 25.3194304022 2.04e-01 17 -0.9789359453 2.87e-03 18 -0.9965056097 2.97e-04 19 -0.9968826170 5.15e-05 20 -0.9968985861 5.41e-06 21 -0.9968987892 9.03e-07 22 -0.9968987943 4.90e-08 23 -0.9968987943 1.31e-08 24 -0.9968987943 1.48e-09 25 -0.9968987943 9.75e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.26s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9968987943 Total energy in the final basis set = -0.9968987943 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 0.101074 0.008383 2 0 20 0.007474 0.000872 3 0 20 0.000330 0.000042 4 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.2087 Total energy for state 1: -1.00456696 au : 0.0007 S( 1) --> S( 2) amplitude = -0.5076 alpha S( 1) --> V( 2) amplitude = -0.2879 alpha S( 2) --> S( 1) amplitude = 0.7395 alpha S( 2) --> V( 1) amplitude = 0.3037 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99689879 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6392 alpha S( 1) --> V( 1) amplitude = 0.2799 alpha S( 2) --> S( 2) amplitude = -0.6195 alpha S( 2) --> V( 2) amplitude = -0.3314 alpha Excited state 3: excitation energy (eV) = 9.2878 Total energy for state 3: -0.65557685 au : 0.1908 S( 1) --> S( 1) amplitude = 0.7061 alpha S( 1) --> V( 3) amplitude = 0.1835 alpha S( 2) --> S( 2) amplitude = 0.6737 alpha Excited state 4: excitation energy (eV) = 9.5401 Total energy for state 4: -0.64630638 au : 0.2364 S( 1) --> S( 2) amplitude = 0.6927 alpha S( 1) --> V( 2) amplitude = 0.2177 alpha S( 2) --> S( 1) amplitude = 0.6415 alpha S( 2) --> V( 3) amplitude = 0.2074 alpha Excited state 5: excitation energy (eV) = 12.7909 Total energy for state 5: -0.52684051 au : 0.9987 S( 1) --> S( 1) amplitude = 0.2852 alpha S( 1) --> V( 1) amplitude = -0.5604 alpha S( 2) --> S( 2) amplitude = -0.3462 alpha S( 2) --> V( 2) amplitude = 0.6742 alpha Excited state 6: excitation energy (eV) = 12.8042 Total energy for state 6: -0.52635267 au : 0.9641 S( 1) --> S( 2) amplitude = 0.4256 alpha S( 1) --> V( 2) amplitude = -0.4514 alpha S( 2) --> S( 1) amplitude = -0.1961 alpha S( 2) --> V( 1) amplitude = 0.7346 alpha Excited state 7: excitation energy (eV) = 15.8128 Total energy for state 7: -0.41579007 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4881 alpha S( 2) --> V( 5) amplitude = 0.8689 alpha Excited state 8: excitation energy (eV) = 15.8128 Total energy for state 8: -0.41579007 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4881 alpha S( 2) --> V( 4) amplitude = 0.8689 alpha Excited state 9: excitation energy (eV) = 16.2976 Total energy for state 9: -0.39797148 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7521 alpha S( 2) --> V( 7) amplitude = 0.6533 alpha Excited state 10: excitation energy (eV) = 16.2976 Total energy for state 10: -0.39797148 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7521 alpha S( 2) --> V( 6) amplitude = 0.6533 alpha Excited state 11: excitation energy (eV) = 16.4636 Total energy for state 11: -0.39187431 au : 0.9346 S( 1) --> S( 2) amplitude = -0.2522 alpha S( 1) --> V( 8) amplitude = -0.2636 alpha S( 2) --> V( 3) amplitude = 0.9251 alpha Excited state 12: excitation energy (eV) = 17.4769 Total energy for state 12: -0.35463613 au : 0.9840 S( 1) --> V( 1) amplitude = 0.2357 alpha S( 1) --> V( 3) amplitude = 0.8665 alpha S( 2) --> S( 2) amplitude = -0.2036 alpha S( 2) --> V( 2) amplitude = 0.1901 alpha S( 2) --> V( 8) amplitude = -0.3151 alpha Excited state 13: excitation energy (eV) = 18.2958 Total energy for state 13: -0.32454233 au : 0.8450 S( 1) --> V( 1) amplitude = 0.7309 alpha S( 1) --> V( 3) amplitude = -0.2787 alpha S( 2) --> V( 2) amplitude = 0.6010 alpha S( 2) --> V( 8) amplitude = 0.1538 alpha Excited state 14: excitation energy (eV) = 18.3918 Total energy for state 14: -0.32101303 au : 0.8828 S( 1) --> V( 2) amplitude = 0.7946 alpha S( 2) --> V( 1) amplitude = 0.5833 alpha Excited state 15: excitation energy (eV) = 22.9652 Total energy for state 15: -0.15294430 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6568 alpha S( 2) --> V( 7) amplitude = 0.7534 alpha Excited state 16: excitation energy (eV) = 22.9652 Total energy for state 16: -0.15294430 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6568 alpha S( 2) --> V( 6) amplitude = 0.7534 alpha Excited state 17: excitation energy (eV) = 23.5500 Total energy for state 17: -0.13145061 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8692 alpha S( 2) --> V( 5) amplitude = -0.4922 alpha Excited state 18: excitation energy (eV) = 23.5500 Total energy for state 18: -0.13145061 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8692 alpha S( 2) --> V( 4) amplitude = -0.4922 alpha Excited state 19: excitation energy (eV) = 26.2696 Total energy for state 19: -0.03150751 au : 0.9945 S( 1) --> V( 3) amplitude = 0.3442 alpha S( 2) --> V( 8) amplitude = 0.9213 alpha Excited state 20: excitation energy (eV) = 27.6218 Total energy for state 20: 0.01818335 au : 0.9947 S( 1) --> V( 8) amplitude = 0.9423 alpha S( 2) --> V( 3) amplitude = 0.2645 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.30s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5298 -0.4713 -- Virtual -- 0.2444 0.2583 0.4091 0.4351 0.4351 0.5253 0.5253 0.7260 1.0787 1.1732 1.7899 1.7899 1.8467 1.8487 1.8487 1.9194 1.9914 2.0368 2.0368 2.0641 2.0641 2.0729 2.0729 2.1405 2.1405 2.4988 3.0884 3.0894 4.4192 4.4192 4.4592 4.4592 4.5074 4.5674 6.0559 6.0559 6.0559 6.0559 6.0563 6.0563 6.0563 6.0563 6.0564 6.0564 6.0593 6.0602 6.0602 6.0959 8.0544 8.0945 8.0945 8.1201 8.1201 8.1258 8.1258 8.1620 8.1620 8.3774 9.6481 9.6570 9.6970 9.6970 9.7162 9.7162 9.7235 9.8012 22.5004 22.6856 -------------------------------------------------------------- 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 -2.6481 XY -0.0000 YY -2.6481 XZ 0.0000 YZ -0.0000 ZZ -2.9118 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 -3.2540 XXXY -0.0000 XXYY -1.0847 XYYY -0.0000 YYYY -3.2540 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -5.2066 XYZZ -0.0000 YYZZ -5.2066 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -28.4653 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:192021FriJan2216:44:192021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.45\\HF=-0.996898794\\@ Total job time: 3.99s(wall), 3.40s(cpu) Fri Jan 22 16:44:19 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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