Running Job 1 of 1 h2_2.20.inp qchem h2_2.20.inp_47416.0 /mnt/beegfs/tmpdir/qchem47416/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.20.inp_47416.0 /mnt/beegfs/tmpdir/qchem47416/ 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 16:43:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47416// 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 2.20 $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 -1.1000000000 2 H 0.0000000000 0.0000000000 1.1000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.24053510 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) 2.200000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.66E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000026 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 0.1761070980 8.37e-04 2 25.2857508081 2.03e-01 3 25.2254097845 2.03e-01 4 25.2292638989 2.03e-01 5 25.2186037571 2.03e-01 6 25.2186860212 2.03e-01 7 25.2229392941 2.03e-01 8 25.2215901320 2.03e-01 9 25.2080293740 2.03e-01 10 25.2095050538 2.03e-01 11 25.2205875993 2.03e-01 12 25.2003363569 2.03e-01 13 25.2366134229 2.03e-01 14 25.2129227642 2.03e-01 15 25.2259984691 2.03e-01 16 25.2228765403 2.03e-01 17 -0.9761339425 2.73e-03 18 -0.9933341708 4.01e-04 19 -0.9938853023 3.60e-05 20 -0.9938937129 5.69e-06 21 -0.9938939521 1.15e-06 22 -0.9938939613 1.19e-07 23 -0.9938939614 3.10e-08 24 -0.9938939614 1.76e-09 25 -0.9938939614 2.90e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.25s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9938939614 Total energy in the final basis set = -0.9938939614 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 0.106164 0.008417 2 0 20 0.008357 0.001173 3 0 20 0.000367 0.000044 4 20 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.4228 Total energy for state 1: -1.00943096 au : 0.0015 S( 1) --> S( 2) amplitude = -0.4525 alpha S( 1) --> V( 2) amplitude = -0.2799 alpha S( 2) --> S( 1) amplitude = 0.7790 alpha S( 2) --> V( 1) amplitude = -0.3016 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99389396 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6430 alpha S( 1) --> V( 1) amplitude = -0.2729 alpha S( 2) --> S( 2) amplitude = -0.6112 alpha S( 2) --> V( 2) amplitude = -0.3461 alpha Excited state 3: excitation energy (eV) = 8.9114 Total energy for state 3: -0.66640695 au : 0.1722 S( 1) --> S( 1) amplitude = 0.6858 alpha S( 1) --> V( 5) amplitude = -0.1717 alpha S( 2) --> S( 2) amplitude = 0.6926 alpha Excited state 4: excitation energy (eV) = 9.4387 Total energy for state 4: -0.64702926 au : 0.2245 S( 1) --> S( 2) amplitude = 0.7170 alpha S( 1) --> V( 2) amplitude = 0.2591 alpha S( 2) --> S( 1) amplitude = 0.5926 alpha S( 2) --> V( 5) amplitude = -0.2101 alpha Excited state 5: excitation energy (eV) = 12.5447 Total energy for state 5: -0.53288449 au : 0.9561 S( 1) --> S( 2) amplitude = -0.4159 alpha S( 1) --> V( 2) amplitude = 0.3615 alpha S( 2) --> S( 1) amplitude = 0.2002 alpha S( 2) --> V( 1) amplitude = 0.7859 alpha Excited state 6: excitation energy (eV) = 12.7123 Total energy for state 6: -0.52672461 au : 0.9892 S( 1) --> S( 1) amplitude = 0.3174 alpha S( 1) --> V( 1) amplitude = 0.5279 alpha S( 2) --> S( 2) amplitude = -0.3257 alpha S( 2) --> V( 2) amplitude = 0.6964 alpha Excited state 7: excitation energy (eV) = 15.4015 Total energy for state 7: -0.42789882 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4039 alpha S( 2) --> V( 4) amplitude = 0.9114 alpha Excited state 8: excitation energy (eV) = 15.4015 Total energy for state 8: -0.42789882 au : 1.0000 S( 1) --> V( 6) amplitude = -0.4039 alpha S( 2) --> V( 3) amplitude = 0.9114 alpha Excited state 9: excitation energy (eV) = 16.3306 Total energy for state 9: -0.39375422 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7689 alpha S( 2) --> V( 7) amplitude = 0.6334 alpha Excited state 10: excitation energy (eV) = 16.3306 Total energy for state 10: -0.39375422 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7689 alpha S( 2) --> V( 6) amplitude = -0.6334 alpha Excited state 11: excitation energy (eV) = 16.8519 Total energy for state 11: -0.37459619 au : 0.9551 S( 1) --> S( 2) amplitude = 0.2895 alpha S( 1) --> V( 8) amplitude = -0.2104 alpha S( 2) --> V( 5) amplitude = 0.9142 alpha Excited state 12: excitation energy (eV) = 17.5499 Total energy for state 12: -0.34894750 au : 0.9723 S( 1) --> V( 1) amplitude = 0.7024 alpha S( 1) --> V( 5) amplitude = 0.4123 alpha S( 2) --> S( 2) amplitude = 0.1617 alpha S( 2) --> V( 2) amplitude = -0.5290 alpha Excited state 13: excitation energy (eV) = 18.2483 Total energy for state 13: -0.32328068 au : 0.8799 S( 1) --> S( 2) amplitude = -0.1528 alpha S( 1) --> V( 2) amplitude = 0.8151 alpha S( 2) --> V( 1) amplitude = -0.5080 alpha S( 2) --> V( 5) amplitude = 0.1871 alpha Excited state 14: excitation energy (eV) = 18.8272 Total energy for state 14: -0.30200592 au : 0.8829 S( 1) --> V( 1) amplitude = -0.3585 alpha S( 1) --> V( 5) amplitude = 0.8194 alpha S( 2) --> V( 2) amplitude = 0.2771 alpha S( 2) --> V( 8) amplitude = -0.3199 alpha Excited state 15: excitation energy (eV) = 22.5706 Total energy for state 15: -0.16443813 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6369 alpha S( 2) --> V( 7) amplitude = 0.7699 alpha Excited state 16: excitation energy (eV) = 22.5706 Total energy for state 16: -0.16443813 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6369 alpha S( 2) --> V( 6) amplitude = 0.7699 alpha Excited state 17: excitation energy (eV) = 23.6809 Total energy for state 17: -0.12363527 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9109 alpha S( 2) --> V( 4) amplitude = -0.4082 alpha Excited state 18: excitation energy (eV) = 23.6809 Total energy for state 18: -0.12363527 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9109 alpha S( 2) --> V( 3) amplitude = 0.4082 alpha Excited state 19: excitation energy (eV) = 26.9880 Total energy for state 19: -0.00210178 au : 0.9963 S( 1) --> V( 5) amplitude = 0.3270 alpha S( 2) --> V( 8) amplitude = 0.9231 alpha Excited state 20: excitation energy (eV) = 28.9667 Total energy for state 20: 0.07061143 au : 0.9962 S( 1) --> V( 8) amplitude = 0.9404 alpha S( 2) --> V( 5) amplitude = 0.2187 alpha S( 2) --> V( 9) amplitude = 0.1995 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.06s System time 0.00s Wall time 1.67s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5433 -0.4588 -- Virtual -- 0.2429 0.2584 0.4229 0.4229 0.4327 0.5435 0.5435 0.7759 1.0965 1.1751 1.7913 1.7956 1.7956 1.8458 1.8458 1.9223 1.9838 1.9838 2.0319 2.0544 2.0544 2.0818 2.0818 2.2259 2.2259 2.7056 3.0808 3.0915 4.3275 4.4135 4.4135 4.4729 4.4729 4.7309 6.0333 6.0438 6.0438 6.0539 6.0539 6.0564 6.0564 6.0566 6.0566 6.0580 6.0580 6.0773 6.0773 6.1493 8.0364 8.0573 8.0573 8.1144 8.1144 8.1329 8.1329 8.2244 8.2244 8.6051 9.6130 9.6682 9.6769 9.6892 9.6892 9.7281 9.7281 9.9119 22.2181 22.9683 -------------------------------------------------------------- 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 -2.6230 XY 0.0000 YY -2.6230 XZ 0.0000 YZ -0.0000 ZZ -3.0412 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 -3.1908 XXXY 0.0000 XXYY -1.0636 XYYY 0.0000 YYYY -3.1908 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.4661 XYZZ 0.0000 YYZZ -4.4661 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -24.2329 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:572021FriJan2216:43:572021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.2\\HF=-0.993893961\\@ Total job time: 4.55s(wall), 3.43s(cpu) Fri Jan 22 16:43:57 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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