Running Job 1 of 1 h2_0.85.inp qchem h2_0.85.inp_45165.0 /mnt/beegfs/tmpdir/qchem45165/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.85.inp_45165.0 /mnt/beegfs/tmpdir/qchem45165/ 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 16:41:47 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45165// 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 0.85 $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 -0.4250000000 2 H 0.0000000000 0.0000000000 0.4250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.62256142 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) 0.850000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 6.46E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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 0.5249369217 1.17e-03 2 29.8993374410 1.90e-01 3 29.8862589362 1.90e-01 4 29.8853984901 1.90e-01 5 29.8844064951 1.90e-01 6 29.8860970686 1.90e-01 7 29.8856863482 1.90e-01 8 29.8863014726 1.90e-01 9 29.8843584898 1.90e-01 10 29.8761322946 1.90e-01 11 29.8745495863 1.90e-01 12 29.8656212892 1.90e-01 13 29.8773992201 1.90e-01 14 29.8722495899 1.90e-01 15 29.8771981087 1.90e-01 16 29.8748018844 1.90e-01 17 -0.8032272774 1.93e-03 18 -0.8236310125 5.48e-04 19 -0.8263181764 1.49e-04 20 -0.8265448585 3.07e-05 21 -0.8265531660 1.79e-06 22 -0.8265531968 2.90e-07 23 -0.8265531981 1.44e-07 24 -0.8265531987 2.48e-08 25 -0.8265531987 1.36e-09 26 -0.8265531987 6.99e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.34s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.8265531987 Total energy in the final basis set = -0.8265531987 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 0.122068 0.007677 2 0 20 0.009166 0.001086 3 0 20 0.000335 0.000052 4 18 2 0.000006 0.000001 5 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -8.3765 Total energy for state 1: -1.13438229 au : 0.0163 S( 2) --> S( 1) amplitude = 0.9742 alpha S( 2) --> V( 1) amplitude = 0.1838 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.82655320 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6751 alpha S( 1) --> V( 1) amplitude = 0.1944 alpha S( 2) --> S( 2) amplitude = 0.6058 alpha S( 2) --> V( 4) amplitude = 0.3559 alpha Excited state 3: excitation energy (eV) = 4.1250 Total energy for state 3: -0.67496191 au : 0.1509 S( 1) --> S( 1) amplitude = -0.6116 alpha S( 1) --> V( 1) amplitude = -0.2183 alpha S( 2) --> S( 2) amplitude = 0.7508 alpha Excited state 4: excitation energy (eV) = 5.3090 Total energy for state 4: -0.63145068 au : 0.9911 S( 2) --> S( 1) amplitude = -0.1914 alpha S( 2) --> V( 1) amplitude = 0.9733 alpha Excited state 5: excitation energy (eV) = 8.8020 Total energy for state 5: -0.50308550 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9960 alpha Excited state 6: excitation energy (eV) = 8.8020 Total energy for state 6: -0.50308550 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9960 alpha Excited state 7: excitation energy (eV) = 10.8819 Total energy for state 7: -0.42664973 au : 0.8676 S( 1) --> S( 1) amplitude = -0.2676 alpha S( 2) --> S( 2) amplitude = -0.2537 alpha S( 2) --> V( 4) amplitude = 0.9224 alpha Excited state 8: excitation energy (eV) = 15.5245 Total energy for state 8: -0.25603704 au : 0.5546 S( 1) --> S( 2) amplitude = -0.5688 alpha S( 1) --> V( 4) amplitude = -0.3390 alpha S( 2) --> V( 7) amplitude = 0.7379 alpha Excited state 9: excitation energy (eV) = 16.9702 Total energy for state 9: -0.20291140 au : 1.0000 S( 1) --> V( 3) amplitude = -0.2720 alpha S( 2) --> V( 6) amplitude = 0.9601 alpha Excited state 10: excitation energy (eV) = 16.9702 Total energy for state 10: -0.20291140 au : 1.0000 S( 1) --> V( 2) amplitude = 0.2720 alpha S( 2) --> V( 5) amplitude = 0.9601 alpha Excited state 11: excitation energy (eV) = 18.6534 Total energy for state 11: -0.14105230 au : 0.4544 S( 1) --> S( 2) amplitude = 0.6614 alpha S( 1) --> V( 4) amplitude = 0.3122 alpha S( 2) --> V( 7) amplitude = 0.6646 alpha Excited state 12: excitation energy (eV) = 20.3811 Total energy for state 12: -0.07756181 au : 0.9992 S( 1) --> S( 1) amplitude = -0.3052 alpha S( 1) --> V( 1) amplitude = 0.9265 alpha S( 1) --> V( 8) amplitude = -0.1521 alpha Excited state 13: excitation energy (eV) = 23.0292 Total energy for state 13: 0.01975335 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9553 alpha S( 2) --> V( 6) amplitude = 0.2751 alpha Excited state 14: excitation energy (eV) = 23.0292 Total energy for state 14: 0.01975335 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9553 alpha S( 2) --> V( 5) amplitude = -0.2751 alpha Excited state 15: excitation energy (eV) = 24.9492 Total energy for state 15: 0.09031196 au : 0.9998 S( 1) --> S( 2) amplitude = 0.3997 alpha S( 1) --> V( 4) amplitude = -0.6166 alpha S( 1) --> V( 10) amplitude = -0.1737 alpha S( 2) --> V( 8) amplitude = 0.6386 alpha Excited state 16: excitation energy (eV) = 25.7910 Total energy for state 16: 0.12124826 au : 0.9878 S( 1) --> S( 2) amplitude = -0.2719 alpha S( 1) --> V( 4) amplitude = 0.5884 alpha S( 2) --> V( 8) amplitude = 0.7549 alpha Excited state 17: excitation energy (eV) = 26.1286 Total energy for state 17: 0.13365491 au : 0.9966 S( 1) --> V( 7) amplitude = -0.2158 alpha S( 2) --> V( 9) amplitude = 0.9680 alpha Excited state 18: excitation energy (eV) = 31.6056 Total energy for state 18: 0.33493177 au : 0.9932 S( 1) --> V( 8) amplitude = -0.1734 alpha S( 2) --> V( 10) amplitude = 0.9552 alpha Excited state 19: excitation energy (eV) = 32.6585 Total energy for state 19: 0.37362467 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9928 alpha Excited state 20: excitation energy (eV) = 32.6585 Total energy for state 20: 0.37362467 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9928 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.16s System time 0.00s Wall time 1.48s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.8371 -0.2434 -- Virtual -- 0.1656 0.3193 0.3696 0.3696 0.6487 0.6803 0.6803 0.9719 1.0198 1.1987 1.5746 1.5746 1.8101 1.8101 1.9071 2.0687 2.0687 2.3308 2.3308 2.4143 2.4143 2.4864 2.8139 3.1370 3.1371 3.1371 3.3225 4.1678 4.1678 4.2783 4.6747 4.6747 4.7998 5.5903 5.5903 5.8115 5.8115 6.4574 6.4574 7.0169 7.0169 7.2186 7.4436 7.4436 7.6269 7.6269 7.7419 7.8869 7.8869 8.2473 8.2473 8.4698 8.4698 8.5351 9.2380 9.3913 9.5343 9.6392 9.6392 9.6408 9.6408 11.4055 11.4345 11.4345 11.4925 14.4397 23.7342 25.7044 -------------------------------------------------------------- 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 -2.7848 XY 0.0000 YY -2.7848 XZ -0.0000 YZ 0.0000 ZZ -6.0589 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 -3.9817 XXXY 0.0000 XXYY -1.3272 XYYY 0.0000 YYYY -3.9817 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.8360 XYZZ 0.0000 YYZZ -3.8360 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.7625 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:512021FriJan2216:41:512021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.85\\HF=-0.826553199\\@ Total job time: 4.18s(wall), 3.61s(cpu) Fri Jan 22 16:41:51 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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