Running Job 1 of 1 h2_3.65.inp qchem h2_3.65.inp_1300.0 /mnt/beegfs/tmpdir/qchem1300/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.65.inp_1300.0 /mnt/beegfs/tmpdir/qchem1300/ 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 16:45:50 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1300// 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 3.65 $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 -1.8250000000 2 H 0.0000000000 0.0000000000 1.8250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14498006 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) 3.650000 A cutoff of 1.0D-12 yielded 188 shell pairs There are 2227 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.0888313620 7.52e-04 2 24.7616496128 2.03e-01 3 24.7012809444 2.03e-01 4 24.7054150657 2.03e-01 5 24.6950941135 2.03e-01 6 24.6937206189 2.03e-01 7 24.6994505121 2.03e-01 8 24.6930223706 2.03e-01 9 24.7048236426 2.03e-01 10 24.7595378897 2.03e-01 11 24.7996783886 2.03e-01 12 24.8731037083 2.03e-01 13 24.9101879853 2.03e-01 14 25.0032273971 2.03e-01 15 25.0651610213 2.03e-01 16 25.0571247883 2.03e-01 17 -0.9816158284 2.29e-03 18 -0.9991792582 3.95e-04 19 -0.9997980338 5.34e-05 20 -0.9998103143 6.45e-06 21 -0.9998107034 2.69e-07 22 -0.9998107040 1.97e-08 23 -0.9998107040 2.85e-09 24 -0.9998107040 5.12e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.69s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998107040 Total energy in the final basis set = -0.9998107040 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.088136 0.008241 2 0 20 0.005881 0.000599 3 2 18 0.000202 0.000023 4 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) = -0.0054 Total energy for state 1: -1.00000777 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6174 alpha S( 1) --> V( 2) amplitude = -0.2889 alpha S( 2) --> S( 1) amplitude = 0.6376 alpha S( 2) --> V( 1) amplitude = -0.3357 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99981070 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6199 alpha S( 1) --> V( 1) amplitude = -0.3283 alpha S( 2) --> S( 2) amplitude = 0.6358 alpha S( 2) --> V( 2) amplitude = -0.2952 alpha Excited state 3: excitation energy (eV) = 10.6907 Total energy for state 3: -0.60693403 au : 0.3204 S( 1) --> S( 2) amplitude = -0.5850 alpha S( 1) --> V( 2) amplitude = 0.1599 alpha S( 2) --> S( 1) amplitude = 0.7593 alpha S( 2) --> V( 1) amplitude = 0.2140 alpha Excited state 4: excitation energy (eV) = 10.7047 Total energy for state 4: -0.60641865 au : 0.3007 S( 1) --> S( 1) amplitude = 0.7701 alpha S( 1) --> V( 1) amplitude = 0.1820 alpha S( 2) --> S( 2) amplitude = -0.5865 alpha Excited state 5: excitation energy (eV) = 12.9144 Total energy for state 5: -0.52521539 au : 0.9309 S( 1) --> V( 1) amplitude = 0.6049 alpha S( 2) --> S( 2) amplitude = 0.4912 alpha S( 2) --> V( 2) amplitude = 0.5764 alpha Excited state 6: excitation energy (eV) = 12.9467 Total energy for state 6: -0.52402789 au : 0.9043 S( 1) --> S( 2) amplitude = 0.5172 alpha S( 1) --> V( 2) amplitude = 0.5393 alpha S( 2) --> V( 1) amplitude = 0.6221 alpha Excited state 7: excitation energy (eV) = 16.0541 Total energy for state 7: -0.40983412 au : 0.9326 S( 1) --> V( 2) amplitude = 0.3461 alpha S( 1) --> V( 8) amplitude = -0.5283 alpha S( 2) --> V( 1) amplitude = -0.3515 alpha S( 2) --> V( 3) amplitude = 0.6789 alpha Excited state 8: excitation energy (eV) = 16.1195 Total energy for state 8: -0.40742977 au : 0.9265 S( 1) --> V( 1) amplitude = -0.3710 alpha S( 1) --> V( 3) amplitude = 0.6563 alpha S( 2) --> V( 2) amplitude = 0.3368 alpha S( 2) --> V( 8) amplitude = -0.5475 alpha Excited state 9: excitation energy (eV) = 16.3024 Total energy for state 9: -0.40071012 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6845 alpha S( 2) --> V( 4) amplitude = 0.7238 alpha Excited state 10: excitation energy (eV) = 16.3024 Total energy for state 10: -0.40071012 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6845 alpha S( 2) --> V( 5) amplitude = 0.7238 alpha Excited state 11: excitation energy (eV) = 16.3080 Total energy for state 11: -0.40050233 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7002 alpha S( 2) --> V( 6) amplitude = 0.7085 alpha Excited state 12: excitation energy (eV) = 16.3080 Total energy for state 12: -0.40050233 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7002 alpha S( 2) --> V( 7) amplitude = 0.7085 alpha Excited state 13: excitation energy (eV) = 20.0278 Total energy for state 13: -0.26380219 au : 0.8589 S( 1) --> V( 1) amplitude = -0.5703 alpha S( 1) --> V( 3) amplitude = -0.4018 alpha S( 2) --> V( 2) amplitude = 0.6515 alpha S( 2) --> V( 8) amplitude = 0.2922 alpha Excited state 14: excitation energy (eV) = 20.0577 Total energy for state 14: -0.26270310 au : 0.8604 S( 1) --> V( 2) amplitude = 0.6765 alpha S( 1) --> V( 8) amplitude = 0.2721 alpha S( 2) --> V( 1) amplitude = -0.5475 alpha S( 2) --> V( 3) amplitude = -0.4063 alpha Excited state 15: excitation energy (eV) = 24.5767 Total energy for state 15: -0.09663343 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7113 alpha S( 2) --> V( 6) amplitude = -0.7028 alpha Excited state 16: excitation energy (eV) = 24.5767 Total energy for state 16: -0.09663343 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7113 alpha S( 2) --> V( 7) amplitude = -0.7028 alpha Excited state 17: excitation energy (eV) = 24.5835 Total energy for state 17: -0.09638293 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7263 alpha S( 2) --> V( 4) amplitude = -0.6873 alpha Excited state 18: excitation energy (eV) = 24.5835 Total energy for state 18: -0.09638293 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7263 alpha S( 2) --> V( 5) amplitude = -0.6873 alpha Excited state 19: excitation energy (eV) = 24.6021 Total energy for state 19: -0.09570080 au : 0.9959 S( 1) --> V( 3) amplitude = 0.6121 alpha S( 2) --> V( 8) amplitude = 0.7729 alpha Excited state 20: excitation energy (eV) = 24.6614 Total energy for state 20: -0.09351978 au : 0.9954 S( 1) --> V( 8) amplitude = 0.7930 alpha S( 2) --> V( 3) amplitude = 0.5853 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.76s System time 0.00s Wall time 1.13s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5045 -0.4954 -- Virtual -- 0.2212 0.2637 0.4524 0.4748 0.4748 0.4820 0.4820 0.5341 1.1254 1.1307 1.7780 1.8197 1.8197 1.8315 1.8315 1.9028 2.0681 2.0681 2.0682 2.0682 2.0682 2.0682 2.0683 2.0683 2.0697 2.0746 3.0534 3.0640 4.3838 4.4249 4.4249 4.4370 4.4370 4.5109 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 6.0553 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1211 8.1211 8.1218 8.1231 9.6379 9.6422 9.6771 9.6974 9.6974 9.7034 9.7034 9.7419 22.3595 22.5046 -------------------------------------------------------------- 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 -2.6857 XY 0.0000 YY -2.6857 XZ -0.0000 YZ -0.0000 ZZ -2.7042 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 -3.3538 XXXY 0.0000 XXYY -1.1179 XYYY 0.0000 YYYY -3.3538 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -10.0737 XYZZ 0.0000 YYZZ -10.0737 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -57.1633 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:532021FriJan2216:45:532021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.65\\HF=-0.999810704\\@ Total job time: 3.26s(wall), 2.57s(cpu) Fri Jan 22 16:45:53 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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