Running Job 1 of 1 h2_0.60.inp qchem h2_0.60.inp_27975.0 /mnt/beegfs/tmpdir/qchem27975/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.60.inp_27975.0 /mnt/beegfs/tmpdir/qchem27975/ 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 16:31:39 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27975// 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-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 0.60 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -0.3000000000 2 H 0.0000000000 0.0000000000 0.3000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.88196202 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) 0.600000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.19E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 ----------------------------------------------------------------------- Exchange: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.7517923665 1.16e-03 2 19.4949442139 1.67e-01 3 19.4927429376 1.67e-01 4 19.4918115174 1.67e-01 5 19.4932610263 1.67e-01 6 19.4930397237 1.67e-01 7 19.4930563408 1.67e-01 8 19.4934993090 1.67e-01 9 19.4927499441 1.67e-01 10 19.4898999577 1.67e-01 11 19.4927065964 1.67e-01 12 19.4926008304 1.67e-01 13 19.4924573070 1.67e-01 14 19.4923322163 1.67e-01 15 19.4919958495 1.67e-01 16 19.4921942904 1.67e-01 17 -0.6118185817 4.39e-03 18 -0.6837352154 3.16e-04 19 -0.6844736725 9.68e-05 20 -0.6845967890 2.33e-05 21 -0.6846151489 7.67e-06 22 -0.6846176689 8.12e-07 23 -0.6846176808 4.37e-08 24 -0.6846176809 5.45e-09 25 -0.6846176809 3.60e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.52s wall 4.00s = 2.000000000 SCF energy in the final basis set = -0.6846176809 Total energy in the final basis set = -0.6846176809 Spin-flip DFT 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 0.055948 0.005902 2 0 20 0.002284 0.000600 3 11 9 0.000044 0.000013 4 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -7.6736 Total energy for state 1: -0.96661577 au : 0.0395 S( 2) --> S( 1) amplitude = 0.9978 alpha Excited state 2: excitation energy (eV) = 3.6957 Total energy for state 2: -0.54880332 au : 1.2457 S( 2) --> S( 2) amplitude = 0.9847 alpha Excited state 3: excitation energy (eV) = 5.0002 Total energy for state 3: -0.50086330 au : 0.9734 S( 2) --> V( 1) amplitude = 0.9973 alpha Excited state 4: excitation energy (eV) = 7.8493 Total energy for state 4: -0.39616240 au : 0.8418 S( 1) --> S( 1) amplitude = 0.9627 alpha S( 1) --> V( 1) amplitude = 0.1555 alpha Excited state 5: excitation energy (eV) = 9.9240 Total energy for state 5: -0.31991622 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9996 alpha Excited state 6: excitation energy (eV) = 9.9240 Total energy for state 6: -0.31991622 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9996 alpha Excited state 7: excitation energy (eV) = 13.0362 Total energy for state 7: -0.20554684 au : 0.9155 S( 1) --> S( 1) amplitude = 0.1616 alpha S( 2) --> V( 4) amplitude = 0.9813 alpha Excited state 8: excitation energy (eV) = 19.0223 Total energy for state 8: 0.01444001 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9980 alpha Excited state 9: excitation energy (eV) = 19.0223 Total energy for state 9: 0.01444001 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9980 alpha Excited state 10: excitation energy (eV) = 19.0552 Total energy for state 10: 0.01564710 au : 0.9838 S( 2) --> V( 7) amplitude = 0.9913 alpha Excited state 11: excitation energy (eV) = 23.5685 Total energy for state 11: 0.18150741 au : 0.0466 S( 1) --> S( 2) amplitude = 0.9658 alpha S( 1) --> V( 4) amplitude = -0.2084 alpha Excited state 12: excitation energy (eV) = 24.3820 Total energy for state 12: 0.21140383 au : 1.0015 S( 1) --> S( 1) amplitude = -0.1625 alpha S( 1) --> V( 1) amplitude = 0.9807 alpha Excited state 13: excitation energy (eV) = 24.8036 Total energy for state 13: 0.22689761 au : 0.9831 S( 2) --> V( 8) amplitude = 0.9955 alpha Excited state 14: excitation energy (eV) = 27.3415 Total energy for state 14: 0.32016239 au : 0.9997 S( 2) --> V( 9) amplitude = 0.9985 alpha Excited state 15: excitation energy (eV) = 28.3924 Total energy for state 15: 0.35878455 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9961 alpha Excited state 16: excitation energy (eV) = 28.3924 Total energy for state 16: 0.35878455 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9961 alpha Excited state 17: excitation energy (eV) = 31.7280 Total energy for state 17: 0.48136579 au : 0.9772 S( 1) --> S( 2) amplitude = 0.2165 alpha S( 1) --> V( 4) amplitude = 0.9693 alpha Excited state 18: excitation energy (eV) = 35.7190 Total energy for state 18: 0.62803026 au : 0.9968 S( 2) --> V( 10) amplitude = 0.9906 alpha Excited state 19: excitation energy (eV) = 38.4981 Total energy for state 19: 0.73016017 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9988 alpha Excited state 20: excitation energy (eV) = 38.4981 Total energy for state 20: 0.73016017 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9988 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.03s System time 0.00s Wall time 1.29s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.8610 -0.1157 -- Virtual -- 0.0809 0.2729 0.2729 0.3088 0.5855 0.6104 0.6104 0.8033 0.9342 1.1421 1.4030 1.4030 1.6662 1.6662 1.8403 1.9589 1.9589 2.3102 2.3102 2.3313 2.3313 2.4814 2.5241 2.8977 3.2360 3.2360 3.2402 3.8170 3.8170 4.3543 4.9032 4.9032 4.9712 5.2932 5.2932 6.1553 6.1553 6.5673 6.5673 6.8471 6.8471 6.8998 6.9298 6.9716 6.9716 7.2359 7.2359 7.4369 7.4372 8.2980 8.3180 8.3180 8.9993 9.1708 9.5068 9.5068 9.5309 9.5309 9.7960 9.7965 10.1480 12.9202 13.1903 13.7202 13.7202 17.0426 26.4753 29.9585 -------------------------------------------------------------- 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 -3.2902 XY 0.0000 YY -3.2902 XZ -0.0000 YZ -0.0000 ZZ -8.3377 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 -5.8247 XXXY 0.0000 XXYY -1.9416 XYYY 0.0000 YYYY -5.8247 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -5.7650 XYZZ 0.0000 YYZZ -5.7650 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -29.5086 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:31:442021FriJan2216:31:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.6\\\@ Total job time: 5.17s(wall), 4.66s(cpu) Fri Jan 22 16:31:44 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************