Running Job 1 of 1 h2_1.35.inp qchem h2_1.35.inp_46094.0 /mnt/beegfs/tmpdir/qchem46094/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.35.inp_46094.0 /mnt/beegfs/tmpdir/qchem46094/ 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 16:42:36 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46094// 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 1.35 $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 -0.6750000000 2 H 0.0000000000 0.0000000000 0.6750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.39198312 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) 1.350000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 6.51E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000010 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 0.3144283305 9.71e-04 2 16.9947856034 1.19e-01 3 16.9835796779 1.19e-01 4 16.9882955526 1.19e-01 5 16.9954371871 1.19e-01 6 17.0070909082 1.19e-01 7 17.0343434490 1.19e-01 8 17.0282545125 1.19e-01 9 17.0120814158 1.19e-01 10 17.0208921986 1.19e-01 11 17.0294974315 1.19e-01 12 16.9370610505 1.20e-01 13 16.9297587131 1.20e-01 14 16.9484888767 1.20e-01 15 16.9445280934 1.20e-01 16 16.9500936835 1.20e-01 17 -0.8487029287 2.87e-03 18 -0.9309245014 1.11e-03 19 -0.9455503223 2.01e-04 20 -0.9460214525 4.86e-05 21 -0.9460490642 8.41e-06 22 -0.9460499051 8.18e-07 23 -0.9460499115 6.53e-08 24 -0.9460499115 9.12e-09 25 -0.9460499115 1.66e-09 26 -0.9460499115 1.81e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9460499115 Total energy in the final basis set = -0.9460499115 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 0.120349 0.008559 2 0 20 0.009300 0.001126 3 1 19 0.000423 0.000058 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) = -3.4046 Total energy for state 1: -1.07116716 au : 0.0085 S( 1) --> S( 2) amplitude = 0.1850 alpha S( 1) --> V( 2) amplitude = 0.1826 alpha S( 2) --> S( 1) amplitude = 0.9175 alpha S( 2) --> V( 1) amplitude = 0.2845 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.94604991 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6553 alpha S( 1) --> V( 1) amplitude = 0.2524 alpha S( 2) --> S( 2) amplitude = 0.5751 alpha S( 2) --> V( 2) amplitude = 0.4004 alpha Excited state 3: excitation energy (eV) = 6.8548 Total energy for state 3: -0.69414115 au : 0.1791 S( 1) --> S( 1) amplitude = -0.6045 alpha S( 1) --> V( 1) amplitude = -0.2291 alpha S( 2) --> S( 2) amplitude = 0.7498 alpha Excited state 4: excitation energy (eV) = 9.2151 Total energy for state 4: -0.60740169 au : 0.9545 S( 1) --> V( 2) amplitude = 0.2117 alpha S( 2) --> S( 1) amplitude = -0.3535 alpha S( 2) --> V( 1) amplitude = 0.8952 alpha Excited state 5: excitation energy (eV) = 11.6665 Total energy for state 5: -0.51731523 au : 0.1743 S( 1) --> S( 2) amplitude = 0.8329 alpha S( 1) --> V( 2) amplitude = 0.3453 alpha S( 2) --> S( 1) amplitude = -0.1736 alpha S( 2) --> V( 1) amplitude = -0.2453 alpha S( 2) --> V( 5) amplitude = -0.3028 alpha Excited state 6: excitation energy (eV) = 12.1204 Total energy for state 6: -0.50063254 au : 0.8710 S( 1) --> S( 1) amplitude = -0.3606 alpha S( 1) --> V( 1) amplitude = 0.2010 alpha S( 2) --> S( 2) amplitude = -0.2984 alpha S( 2) --> V( 2) amplitude = 0.8471 alpha Excited state 7: excitation energy (eV) = 12.2750 Total energy for state 7: -0.49495059 au : 1.0000 S( 1) --> V( 7) amplitude = -0.1521 alpha S( 2) --> V( 4) amplitude = 0.9859 alpha Excited state 8: excitation energy (eV) = 12.2750 Total energy for state 8: -0.49495059 au : 1.0000 S( 1) --> V( 6) amplitude = -0.1521 alpha S( 2) --> V( 3) amplitude = 0.9859 alpha Excited state 9: excitation energy (eV) = 17.0912 Total energy for state 9: -0.31796071 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6894 alpha S( 2) --> V( 7) amplitude = 0.7184 alpha Excited state 10: excitation energy (eV) = 17.0912 Total energy for state 10: -0.31796071 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6894 alpha S( 2) --> V( 6) amplitude = 0.7184 alpha Excited state 11: excitation energy (eV) = 17.3364 Total energy for state 11: -0.30894821 au : 0.9892 S( 1) --> S( 1) amplitude = -0.2700 alpha S( 1) --> V( 1) amplitude = 0.8933 alpha S( 2) --> V( 2) amplitude = -0.2974 alpha Excited state 12: excitation energy (eV) = 18.2334 Total energy for state 12: -0.27598621 au : 0.9282 S( 1) --> S( 2) amplitude = 0.3391 alpha S( 2) --> V( 5) amplitude = 0.9271 alpha Excited state 13: excitation energy (eV) = 20.0736 Total energy for state 13: -0.20835720 au : 0.9476 S( 1) --> S( 2) amplitude = -0.3827 alpha S( 1) --> V( 2) amplitude = 0.8657 alpha S( 2) --> V( 1) amplitude = -0.2058 alpha S( 2) --> V( 5) amplitude = 0.1585 alpha Excited state 14: excitation energy (eV) = 21.5280 Total energy for state 14: -0.15491052 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7192 alpha S( 2) --> V( 7) amplitude = 0.6920 alpha Excited state 15: excitation energy (eV) = 21.5280 Total energy for state 15: -0.15491052 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7192 alpha S( 2) --> V( 6) amplitude = 0.6920 alpha Excited state 16: excitation energy (eV) = 24.4634 Total energy for state 16: -0.04703537 au : 0.9724 S( 1) --> V( 5) amplitude = 0.8204 alpha S( 2) --> V( 8) amplitude = -0.5382 alpha Excited state 17: excitation energy (eV) = 27.0397 Total energy for state 17: 0.04764160 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9837 alpha S( 2) --> V( 4) amplitude = 0.1559 alpha Excited state 18: excitation energy (eV) = 27.0397 Total energy for state 18: 0.04764160 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9837 alpha S( 2) --> V( 3) amplitude = 0.1559 alpha Excited state 19: excitation energy (eV) = 28.9429 Total energy for state 19: 0.11758182 au : 0.9983 S( 1) --> V( 5) amplitude = 0.5295 alpha S( 2) --> V( 8) amplitude = 0.8173 alpha Excited state 20: excitation energy (eV) = 31.0871 Total energy for state 20: 0.19637922 au : 0.9942 S( 1) --> V( 2) amplitude = -0.1581 alpha S( 1) --> V( 10) amplitude = 0.2286 alpha S( 2) --> V( 9) amplitude = 0.9416 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.19s System time 0.00s Wall time 1.57s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6513 -0.3641 -- Virtual -- 0.2121 0.2745 0.3905 0.3905 0.5716 0.6302 0.6302 0.9433 1.0978 1.1778 1.6689 1.6751 1.6751 1.9006 1.9006 1.9413 1.9413 2.0102 2.0102 2.2381 2.2381 2.3258 2.6967 2.8273 2.8273 3.0375 3.0809 3.8938 4.3946 4.3946 4.4046 4.5114 4.5114 4.9556 5.6417 5.6417 5.6861 5.6861 5.9721 5.9721 6.1062 6.1062 6.2564 6.5214 6.5214 7.5894 7.5894 8.0609 8.0609 8.2143 8.2143 8.2644 8.2644 8.5802 8.5888 8.5888 9.0554 9.2032 9.6079 9.6504 9.6504 9.7601 9.7601 9.7725 9.9391 10.7212 22.5969 23.9803 -------------------------------------------------------------- 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 -2.5168 XY -0.0000 YY -2.5168 XZ -0.0000 YZ -0.0000 ZZ -4.0724 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 -2.9917 XXXY -0.0000 XXYY -0.9972 XYYY -0.0000 YYYY -2.9917 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -2.9610 XYZZ -0.0000 YYZZ -2.9610 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -15.6902 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:412021FriJan2216:42:412021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.35\\HF=-0.946049912\\@ Total job time: 4.30s(wall), 3.64s(cpu) Fri Jan 22 16:42:41 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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