Running Job 1 of 1 h2_0,95.inp qchem h2_0,95.inp_36489.0 /mnt/beegfs/tmpdir/qchem36489/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,95.inp_36489.0 /mnt/beegfs/tmpdir/qchem36489/ 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 Thu Dec 3 11:43:44 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem36489// 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 0.95 $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 -0.4750000000 2 H 0.0000000000 0.0000000000 0.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.55702864 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) 0.950000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.26E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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 0.4651307358 1.11e-03 2 29.0042731705 1.84e-01 3 28.9856127373 1.84e-01 4 28.9832735074 1.84e-01 5 28.9840847261 1.84e-01 6 28.9849461170 1.84e-01 7 28.9846916601 1.84e-01 8 28.9845258789 1.84e-01 9 28.9850014483 1.84e-01 10 28.9808194216 1.84e-01 11 28.9838164041 1.84e-01 12 28.9862690998 1.84e-01 13 28.9891794608 1.84e-01 14 28.9775612879 1.84e-01 15 28.9712049185 1.84e-01 16 28.9701161428 1.84e-01 17 -0.8285708349 2.18e-03 18 -0.8578310992 6.48e-04 19 -0.8617988964 1.70e-04 20 -0.8620803766 2.88e-05 21 -0.8620868986 2.10e-06 22 -0.8620869375 1.64e-07 23 -0.8620869378 1.48e-08 24 -0.8620869378 3.36e-09 25 -0.8620869378 1.45e-09 26 -0.8620869378 1.13e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.35s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.8620869378 Total energy in the final basis set = -0.8620869378 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 0.122248 0.008694 2 0 20 0.008685 0.000679 3 0 20 0.000358 0.000056 4 16 4 0.000008 0.000001 5 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -7.1632 Total energy for state 1: -1.12533020 au : 0.0140 S( 2) --> S( 1) amplitude = 0.9640 alpha S( 2) --> V( 1) amplitude = -0.2144 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.86208694 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6701 alpha S( 1) --> V( 1) amplitude = -0.2113 alpha S( 2) --> S( 2) amplitude = -0.5911 alpha S( 2) --> V( 4) amplitude = -0.3781 alpha Excited state 3: excitation energy (eV) = 4.8011 Total energy for state 3: -0.68564891 au : 0.1713 S( 1) --> S( 1) amplitude = 0.6008 alpha S( 1) --> V( 1) amplitude = -0.2288 alpha S( 2) --> S( 2) amplitude = 0.7561 alpha Excited state 4: excitation energy (eV) = 6.2348 Total energy for state 4: -0.63296172 au : 0.9928 S( 2) --> S( 1) amplitude = 0.2261 alpha S( 2) --> V( 1) amplitude = 0.9641 alpha Excited state 5: excitation energy (eV) = 9.5756 Total energy for state 5: -0.51019007 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9948 alpha Excited state 6: excitation energy (eV) = 9.5756 Total energy for state 6: -0.51019007 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9948 alpha Excited state 7: excitation energy (eV) = 11.1747 Total energy for state 7: -0.45142343 au : 0.8505 S( 1) --> S( 1) amplitude = 0.2960 alpha S( 2) --> S( 2) amplitude = -0.2687 alpha S( 2) --> V( 4) amplitude = 0.9081 alpha Excited state 8: excitation energy (eV) = 14.7039 Total energy for state 8: -0.32172866 au : 0.3162 S( 1) --> S( 2) amplitude = 0.7143 alpha S( 1) --> V( 4) amplitude = 0.4023 alpha S( 2) --> V( 5) amplitude = -0.5508 alpha Excited state 9: excitation energy (eV) = 17.1962 Total energy for state 9: -0.23013948 au : 1.0000 S( 1) --> V( 3) amplitude = -0.3646 alpha S( 2) --> V( 7) amplitude = 0.9282 alpha Excited state 10: excitation energy (eV) = 17.1962 Total energy for state 10: -0.23013948 au : 1.0000 S( 1) --> V( 2) amplitude = 0.3646 alpha S( 2) --> V( 6) amplitude = 0.9282 alpha Excited state 11: excitation energy (eV) = 18.2944 Total energy for state 11: -0.18977902 au : 0.6992 S( 1) --> S( 2) amplitude = 0.5077 alpha S( 1) --> V( 4) amplitude = 0.2032 alpha S( 2) --> V( 5) amplitude = 0.8244 alpha Excited state 12: excitation energy (eV) = 19.3569 Total energy for state 12: -0.15073314 au : 0.9999 S( 1) --> S( 1) amplitude = 0.3129 alpha S( 1) --> V( 1) amplitude = 0.9213 alpha Excited state 13: excitation energy (eV) = 22.3041 Total energy for state 13: -0.04242473 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9248 alpha S( 2) --> V( 7) amplitude = 0.3680 alpha Excited state 14: excitation energy (eV) = 22.3041 Total energy for state 14: -0.04242473 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9248 alpha S( 2) --> V( 6) amplitude = -0.3680 alpha Excited state 15: excitation energy (eV) = 23.7121 Total energy for state 15: 0.00931554 au : 0.9910 S( 1) --> S( 2) amplitude = -0.4721 alpha S( 1) --> V( 4) amplitude = 0.8340 alpha S( 1) --> V( 10) amplitude = 0.1659 alpha S( 2) --> V( 9) amplitude = 0.1638 alpha Excited state 16: excitation energy (eV) = 26.2486 Total energy for state 16: 0.10252987 au : 0.9934 S( 1) --> V( 5) amplitude = 0.3219 alpha S( 2) --> V( 8) amplitude = 0.9342 alpha Excited state 17: excitation energy (eV) = 26.8299 Total energy for state 17: 0.12389488 au : 0.9914 S( 1) --> V( 4) amplitude = -0.1957 alpha S( 2) --> V( 9) amplitude = 0.9721 alpha Excited state 18: excitation energy (eV) = 31.1739 Total energy for state 18: 0.28353386 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9919 alpha Excited state 19: excitation energy (eV) = 31.1739 Total energy for state 19: 0.28353386 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9919 alpha Excited state 20: excitation energy (eV) = 31.4804 Total energy for state 20: 0.29479820 au : 0.9927 S( 1) --> V( 5) amplitude = 0.9325 alpha S( 2) --> V( 8) amplitude = -0.3286 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.21s System time 0.00s Wall time 4.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7844 -0.2713 -- Virtual -- 0.1782 0.3051 0.3756 0.3756 0.6364 0.6728 0.6728 1.0029 1.0049 1.1924 1.5973 1.5973 1.8232 1.8232 1.8538 2.0467 2.0467 2.2574 2.2574 2.3822 2.3822 2.4427 2.8510 3.1048 3.1048 3.1296 3.2746 4.2175 4.2429 4.2429 4.6135 4.6135 4.6360 5.6591 5.6591 5.6782 5.6782 6.3536 6.3536 6.4446 6.5781 6.5781 7.5301 7.5301 7.7174 7.7864 7.7864 7.9565 7.9565 8.2467 8.2467 8.3303 8.3303 8.7115 8.9641 9.3640 9.5032 9.5627 9.5627 9.6518 9.6518 10.4115 10.5298 10.5298 10.9452 13.5395 22.6826 26.1795 -------------------------------------------------------------- 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 -2.6671 XY -0.0000 YY -2.6671 XZ -0.0000 YZ 0.0000 ZZ -5.4599 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 -3.5718 XXXY -0.0000 XXYY -1.1906 XYYY -0.0000 YYYY -3.5718 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.4230 XYZZ -0.0000 YYZZ -3.4230 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.7585 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:532020ThuDec311:43:532020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.95\\HF=-0.862086938\\@ Total job time: 9.08s(wall), 3.69s(cpu) Thu Dec 3 11:43:53 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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