Running Job 1 of 1 h2_1.45.inp qchem h2_1.45.inp_46241.0 /mnt/beegfs/tmpdir/qchem46241/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.45.inp_46241.0 /mnt/beegfs/tmpdir/qchem46241/ 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 16:42:45 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46241// 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 1.45 $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 -0.7250000000 2 H 0.0000000000 0.0000000000 0.7250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.36494980 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) 1.450000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 8.19E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000011 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 0.2897391103 9.47e-04 2 16.3407247862 1.24e-01 3 16.3280666137 1.24e-01 4 16.3286138644 1.24e-01 5 16.3284028771 1.24e-01 6 16.3385323999 1.24e-01 7 16.3535513650 1.24e-01 8 16.3485135845 1.24e-01 9 16.3385584990 1.24e-01 10 16.3380767307 1.24e-01 11 16.3373931234 1.24e-01 12 16.3189557176 1.25e-01 13 16.3184242878 1.25e-01 14 16.3186962288 1.25e-01 15 16.3155136426 1.25e-01 16 16.3159238616 1.25e-01 17 -0.7895754506 3.95e-03 18 -0.9397289151 1.27e-03 19 -0.9572737986 2.12e-04 20 -0.9577053638 2.70e-05 21 -0.9577110816 6.13e-06 22 -0.9577115105 1.15e-06 23 -0.9577115241 1.05e-07 24 -0.9577115242 8.65e-09 25 -0.9577115242 1.20e-09 26 -0.9577115242 2.16e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9577115242 Total energy in the final basis set = -0.9577115242 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 0.119115 0.008552 2 0 20 0.009433 0.001061 3 1 19 0.000440 0.000057 4 16 4 0.000010 0.000002 5 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) = -2.7532 Total energy for state 1: -1.05888984 au : 0.0074 S( 1) --> S( 2) amplitude = 0.2163 alpha S( 1) --> V( 2) amplitude = 0.1996 alpha S( 2) --> S( 1) amplitude = 0.9042 alpha S( 2) --> V( 1) amplitude = 0.2918 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.95771153 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6532 alpha S( 1) --> V( 1) amplitude = 0.2572 alpha S( 2) --> S( 2) amplitude = 0.5778 alpha S( 2) --> V( 2) amplitude = 0.3967 alpha Excited state 3: excitation energy (eV) = 7.2143 Total energy for state 3: -0.69259119 au : 0.1734 S( 1) --> S( 1) amplitude = -0.6128 alpha S( 1) --> V( 1) amplitude = -0.2204 alpha S( 2) --> S( 2) amplitude = 0.7443 alpha Excited state 4: excitation energy (eV) = 9.6584 Total energy for state 4: -0.60277050 au : 0.8582 S( 1) --> S( 2) amplitude = 0.2436 alpha S( 1) --> V( 2) amplitude = 0.2868 alpha S( 2) --> S( 1) amplitude = -0.4032 alpha S( 2) --> V( 1) amplitude = 0.8212 alpha Excited state 5: excitation energy (eV) = 11.2894 Total energy for state 5: -0.54283371 au : 0.2708 S( 1) --> S( 2) amplitude = 0.8096 alpha S( 1) --> V( 2) amplitude = 0.2686 alpha S( 2) --> V( 1) amplitude = -0.4122 alpha S( 2) --> V( 5) amplitude = -0.2872 alpha Excited state 6: excitation energy (eV) = 12.2609 Total energy for state 6: -0.50713109 au : 0.8889 S( 1) --> S( 1) amplitude = -0.3665 alpha S( 1) --> V( 1) amplitude = 0.2561 alpha S( 2) --> S( 2) amplitude = -0.3009 alpha S( 2) --> V( 2) amplitude = 0.8276 alpha Excited state 7: excitation energy (eV) = 12.8164 Total energy for state 7: -0.48671644 au : 1.0000 S( 1) --> V( 7) amplitude = 0.1745 alpha S( 2) --> V( 4) amplitude = 0.9822 alpha Excited state 8: excitation energy (eV) = 12.8164 Total energy for state 8: -0.48671644 au : 1.0000 S( 1) --> V( 6) amplitude = 0.1745 alpha S( 2) --> V( 3) amplitude = 0.9822 alpha Excited state 9: excitation energy (eV) = 16.9493 Total energy for state 9: -0.33483454 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7268 alpha S( 2) --> V( 7) amplitude = 0.6806 alpha Excited state 10: excitation energy (eV) = 16.9493 Total energy for state 10: -0.33483454 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7268 alpha S( 2) --> V( 6) amplitude = 0.6806 alpha Excited state 11: excitation energy (eV) = 17.1682 Total energy for state 11: -0.32679025 au : 0.9827 S( 1) --> S( 1) amplitude = -0.2480 alpha S( 1) --> V( 1) amplitude = 0.8802 alpha S( 2) --> V( 2) amplitude = -0.3476 alpha Excited state 12: excitation energy (eV) = 18.1266 Total energy for state 12: -0.29157012 au : 0.9431 S( 1) --> S( 2) amplitude = 0.3464 alpha S( 2) --> V( 5) amplitude = 0.9187 alpha Excited state 13: excitation energy (eV) = 19.5579 Total energy for state 13: -0.23897074 au : 0.9340 S( 1) --> S( 2) amplitude = -0.3435 alpha S( 1) --> V( 2) amplitude = 0.8631 alpha S( 2) --> V( 1) amplitude = -0.2388 alpha S( 2) --> V( 5) amplitude = 0.2128 alpha Excited state 14: excitation energy (eV) = 21.5992 Total energy for state 14: -0.16395545 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6819 alpha S( 2) --> V( 7) amplitude = 0.7290 alpha Excited state 15: excitation energy (eV) = 21.5992 Total energy for state 15: -0.16395545 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6819 alpha S( 2) --> V( 6) amplitude = 0.7290 alpha Excited state 16: excitation energy (eV) = 23.6410 Total energy for state 16: -0.08892218 au : 0.9668 S( 1) --> V( 5) amplitude = 0.8601 alpha S( 2) --> V( 8) amplitude = -0.4669 alpha Excited state 17: excitation energy (eV) = 26.3379 Total energy for state 17: 0.01018975 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9800 alpha S( 2) --> V( 4) amplitude = -0.1783 alpha Excited state 18: excitation energy (eV) = 26.3379 Total energy for state 18: 0.01018975 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9800 alpha S( 2) --> V( 3) amplitude = -0.1783 alpha Excited state 19: excitation energy (eV) = 28.7361 Total energy for state 19: 0.09832110 au : 0.9987 S( 1) --> V( 5) amplitude = 0.4563 alpha S( 2) --> V( 8) amplitude = 0.8598 alpha Excited state 20: excitation energy (eV) = 31.7021 Total energy for state 20: 0.20731875 au : 0.9945 S( 1) --> V( 2) amplitude = 0.1708 alpha S( 1) --> V( 8) amplitude = 0.2430 alpha S( 1) --> V( 10) amplitude = 0.2675 alpha S( 2) --> V( 9) amplitude = 0.9069 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.20s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6303 -0.3815 -- Virtual -- 0.2178 0.2703 0.3936 0.3936 0.5523 0.6188 0.6188 0.9247 1.1110 1.1765 1.6310 1.6955 1.6955 1.9209 1.9209 1.9259 1.9259 1.9623 1.9623 2.2067 2.2067 2.2787 2.5861 2.7396 2.7396 3.0308 3.0761 3.7339 4.3947 4.3947 4.4816 4.5075 4.5075 4.8716 5.6379 5.6379 5.7833 5.7833 5.9974 6.0063 6.0063 6.0832 6.0832 6.3607 6.3607 7.1692 7.1692 8.0645 8.0645 8.2031 8.2031 8.2059 8.2059 8.2583 8.5983 8.5983 8.9084 9.1891 9.5571 9.6795 9.6795 9.7419 9.7419 9.8525 9.8897 10.3871 22.5453 23.6489 -------------------------------------------------------------- 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 -2.5203 XY -0.0000 YY -2.5203 XZ 0.0000 YZ 0.0000 ZZ -3.8716 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 -2.9800 XXXY -0.0000 XXYY -0.9933 XYYY -0.0000 YYYY -2.9800 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.0227 XYZZ -0.0000 YYZZ -3.0227 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.0729 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:502021FriJan2216:42:502021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.45\\HF=-0.957711524\\@ Total job time: 4.28s(wall), 3.67s(cpu) Fri Jan 22 16:42:50 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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