Running Job 1 of 1 h2_2,25.inp qchem h2_2,25.inp_38147.0 /mnt/beegfs/tmpdir/qchem38147/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,25.inp_38147.0 /mnt/beegfs/tmpdir/qchem38147/ 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 11:47:42 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38147// 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 2.25 $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 -1.1250000000 2 H 0.0000000000 0.0000000000 1.1250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.23518987 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) 2.250000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.69E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000027 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 0.1712250228 8.32e-04 2 25.3594026258 2.03e-01 3 25.2990388976 2.03e-01 4 25.3032245175 2.03e-01 5 25.2917179708 2.03e-01 6 25.2917524105 2.03e-01 7 25.2965735555 2.03e-01 8 25.2955650557 2.03e-01 9 25.2771037261 2.03e-01 10 25.2795765763 2.03e-01 11 25.2976633279 2.03e-01 12 25.2606202530 2.03e-01 13 25.2616648755 2.03e-01 14 25.2858066152 2.03e-01 15 25.2927688815 2.03e-01 16 25.2933349767 2.03e-01 17 -0.9810640111 2.22e-03 18 -0.9933456404 7.95e-04 19 -0.9945537446 1.39e-04 20 -0.9946600278 1.94e-05 21 -0.9946634240 2.21e-06 22 -0.9946634661 1.38e-07 23 -0.9946634662 2.39e-08 24 -0.9946634662 2.48e-09 25 -0.9946634662 4.90e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.21s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9946634662 Total energy in the final basis set = -0.9946634662 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 0.105317 0.008410 2 0 20 0.008168 0.001089 3 0 20 0.000361 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) = -0.3680 Total energy for state 1: -1.00818617 au : 0.0013 S( 1) --> S( 2) amplitude = -0.4648 alpha S( 1) --> V( 2) amplitude = 0.2821 alpha S( 2) --> S( 1) amplitude = 0.7706 alpha S( 2) --> V( 1) amplitude = 0.3018 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99466347 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6423 alpha S( 1) --> V( 1) amplitude = 0.2740 alpha S( 2) --> S( 2) amplitude = -0.6130 alpha S( 2) --> V( 2) amplitude = 0.3430 alpha Excited state 3: excitation energy (eV) = 8.9908 Total energy for state 3: -0.66425911 au : 0.1753 S( 1) --> S( 1) amplitude = 0.6901 alpha S( 1) --> V( 5) amplitude = -0.1745 alpha S( 2) --> S( 2) amplitude = 0.6889 alpha Excited state 4: excitation energy (eV) = 9.4485 Total energy for state 4: -0.64743614 au : 0.2260 S( 1) --> S( 2) amplitude = 0.7127 alpha S( 1) --> V( 2) amplitude = -0.2499 alpha S( 2) --> S( 1) amplitude = 0.6032 alpha S( 2) --> V( 5) amplitude = -0.2098 alpha Excited state 5: excitation energy (eV) = 12.6104 Total energy for state 5: -0.53123928 au : 0.9586 S( 1) --> S( 2) amplitude = 0.4172 alpha S( 1) --> V( 2) amplitude = 0.3820 alpha S( 2) --> S( 1) amplitude = -0.2002 alpha S( 2) --> V( 1) amplitude = 0.7757 alpha Excited state 6: excitation energy (eV) = 12.7291 Total energy for state 6: -0.52687674 au : 0.9919 S( 1) --> S( 1) amplitude = -0.3111 alpha S( 1) --> V( 1) amplitude = 0.5359 alpha S( 2) --> S( 2) amplitude = 0.3293 alpha S( 2) --> V( 2) amplitude = 0.6912 alpha Excited state 7: excitation energy (eV) = 15.4984 Total energy for state 7: -0.42510942 au : 1.0000 S( 1) --> V( 7) amplitude = -0.4213 alpha S( 2) --> V( 4) amplitude = 0.9034 alpha Excited state 8: excitation energy (eV) = 15.4984 Total energy for state 8: -0.42510942 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4213 alpha S( 2) --> V( 3) amplitude = 0.9034 alpha Excited state 9: excitation energy (eV) = 16.3198 Total energy for state 9: -0.39492360 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7659 alpha S( 2) --> V( 7) amplitude = -0.6371 alpha Excited state 10: excitation energy (eV) = 16.3198 Total energy for state 10: -0.39492360 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7659 alpha S( 2) --> V( 6) amplitude = 0.6371 alpha Excited state 11: excitation energy (eV) = 16.7751 Total energy for state 11: -0.37819053 au : 0.9510 S( 1) --> S( 2) amplitude = 0.2811 alpha S( 1) --> V( 8) amplitude = 0.2213 alpha S( 2) --> V( 5) amplitude = 0.9186 alpha Excited state 12: excitation energy (eV) = 17.5976 Total energy for state 12: -0.34796327 au : 0.9808 S( 1) --> V( 1) amplitude = 0.6631 alpha S( 1) --> V( 5) amplitude = -0.4852 alpha S( 2) --> S( 2) amplitude = -0.1697 alpha S( 2) --> V( 2) amplitude = -0.5085 alpha Excited state 13: excitation energy (eV) = 18.2594 Total energy for state 13: -0.32364212 au : 0.8804 S( 1) --> V( 2) amplitude = 0.8126 alpha S( 2) --> V( 1) amplitude = -0.5254 alpha S( 2) --> V( 5) amplitude = -0.1564 alpha Excited state 14: excitation energy (eV) = 18.6344 Total energy for state 14: -0.30986293 au : 0.8689 S( 1) --> V( 1) amplitude = 0.4182 alpha S( 1) --> V( 5) amplitude = 0.7772 alpha S( 2) --> V( 2) amplitude = -0.3276 alpha S( 2) --> V( 8) amplitude = 0.3100 alpha Excited state 15: excitation energy (eV) = 22.6477 Total energy for state 15: -0.16237531 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6406 alpha S( 2) --> V( 7) amplitude = 0.7669 alpha Excited state 16: excitation energy (eV) = 22.6477 Total energy for state 16: -0.16237531 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6406 alpha S( 2) --> V( 6) amplitude = 0.7669 alpha Excited state 17: excitation energy (eV) = 23.6317 Total energy for state 17: -0.12621558 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9031 alpha S( 2) --> V( 4) amplitude = 0.4255 alpha Excited state 18: excitation energy (eV) = 23.6317 Total energy for state 18: -0.12621558 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9031 alpha S( 2) --> V( 3) amplitude = -0.4255 alpha Excited state 19: excitation energy (eV) = 26.8439 Total energy for state 19: -0.00816730 au : 0.9960 S( 1) --> V( 5) amplitude = -0.3292 alpha S( 2) --> V( 8) amplitude = 0.9232 alpha Excited state 20: excitation energy (eV) = 28.6821 Total energy for state 20: 0.05938488 au : 0.9960 S( 1) --> V( 8) amplitude = 0.9417 alpha S( 2) --> V( 5) amplitude = -0.2277 alpha S( 2) --> V( 9) amplitude = 0.1869 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.06s System time 0.00s Wall time 3.67s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5402 -0.4616 -- Virtual -- 0.2436 0.2583 0.4253 0.4253 0.4274 0.5396 0.5396 0.7659 1.0919 1.1746 1.7936 1.7936 1.8406 1.8454 1.8454 1.9041 1.9979 1.9979 2.0070 2.0572 2.0572 2.0793 2.0793 2.2053 2.2053 2.6600 3.0882 3.0903 4.3600 4.4165 4.4165 4.4685 4.4685 4.6998 6.0385 6.0487 6.0487 6.0547 6.0547 6.0565 6.0565 6.0566 6.0566 6.0573 6.0573 6.0715 6.0715 6.1313 8.0308 8.0659 8.0659 8.1161 8.1161 8.1309 8.1309 8.2083 8.2083 8.5535 9.6271 9.6656 9.6675 9.6918 9.6918 9.7250 9.7250 9.8916 22.2640 22.9154 -------------------------------------------------------------- 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 -2.6287 XY 0.0000 YY -2.6287 XZ -0.0000 YZ 0.0000 ZZ -3.0112 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 -3.2049 XXXY 0.0000 XXYY -1.0683 XYYY 0.0000 YYYY -3.2049 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -4.6056 XYZZ 0.0000 YYZZ -4.6056 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.0260 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:482020ThuDec311:47:482020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.25\\HF=-0.994663466\\@ Total job time: 6.57s(wall), 3.39s(cpu) Thu Dec 3 11:47:48 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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