Running Job 1 of 1 h2_4,00.inp qchem h2_4,00.inp_31871.0 /mnt/beegfs/tmpdir/qchem31871/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4,00.inp_31871.0 /mnt/beegfs/tmpdir/qchem31871/ 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 17 15:35:05 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31871// 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 4.00 $end $rem JOBTYPE = sp METHOD = B3LYP 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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -2.0000000000 2 H 0.0000000000 0.0000000000 2.0000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13229430 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) 4.000000 A cutoff of 1.0D-12 yielded 174 shell pairs There are 2045 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000009 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 0.0618776340 6.71e-04 2 -0.9884060435 2.44e-03 3 -0.9874517682 2.53e-03 4 -1.0040032031 3.79e-04 5 -1.0045717082 2.40e-05 6 -1.0045741064 1.64e-07 7 -1.0045741065 5.40e-08 8 -1.0045741065 2.20e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.86s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0045741065 Total energy in the final basis set = -1.0045741065 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 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 16 0.018673 0.002038 2 2 14 0.000881 0.000202 3 12 4 0.000017 0.000005 4 16 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.3661 Total energy for state 1: -0.73387476 au : 0.1216 S( 1) --> S( 2) amplitude = -0.5617 alpha S( 2) --> S( 1) amplitude = 0.8195 alpha Excited state 2: excitation energy (eV) = 7.4048 Total energy for state 2: -0.73245151 au : 1.8626 S( 1) --> S( 1) amplitude = 0.7789 alpha S( 2) --> S( 2) amplitude = -0.6165 alpha Excited state 3: excitation energy (eV) = 9.2728 Total energy for state 3: -0.66380541 au : 0.2236 S( 1) --> S( 1) amplitude = 0.6233 alpha S( 2) --> S( 2) amplitude = 0.7812 alpha Excited state 4: excitation energy (eV) = 9.3154 Total energy for state 4: -0.66223926 au : 0.1879 S( 1) --> S( 2) amplitude = 0.8214 alpha S( 2) --> S( 1) amplitude = 0.5688 alpha Excited state 5: excitation energy (eV) = 15.8174 Total energy for state 5: -0.42329571 au : 0.8763 S( 1) --> V( 2) amplitude = 0.4592 alpha S( 2) --> V( 1) amplitude = 0.8788 alpha Excited state 6: excitation energy (eV) = 15.8861 Total energy for state 6: -0.42077060 au : 1.0783 S( 1) --> V( 1) amplitude = 0.8469 alpha S( 2) --> V( 2) amplitude = 0.5157 alpha Excited state 7: excitation energy (eV) = 17.6092 Total energy for state 7: -0.35744870 au : 0.8460 S( 1) --> V( 1) amplitude = -0.5205 alpha S( 2) --> V( 2) amplitude = 0.8500 alpha Excited state 8: excitation energy (eV) = 17.6787 Total energy for state 8: -0.35489339 au : 0.8440 S( 1) --> V( 2) amplitude = 0.8815 alpha S( 2) --> V( 1) amplitude = -0.4642 alpha Excited state 9: excitation energy (eV) = 21.1562 Total energy for state 9: -0.22709797 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6637 alpha S( 2) --> V( 4) amplitude = 0.7479 alpha Excited state 10: excitation energy (eV) = 21.1562 Total energy for state 10: -0.22709797 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6637 alpha S( 2) --> V( 5) amplitude = 0.7479 alpha Excited state 11: excitation energy (eV) = 21.1614 Total energy for state 11: -0.22690814 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6918 alpha S( 2) --> V( 6) amplitude = 0.7219 alpha Excited state 12: excitation energy (eV) = 21.1614 Total energy for state 12: -0.22690814 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6918 alpha S( 2) --> V( 7) amplitude = 0.7219 alpha Excited state 13: excitation energy (eV) = 21.3264 Total energy for state 13: -0.22084480 au : 0.9946 S( 1) --> V( 8) amplitude = 0.4546 alpha S( 2) --> V( 3) amplitude = 0.8867 alpha Excited state 14: excitation energy (eV) = 21.3955 Total energy for state 14: -0.21830455 au : 0.9946 S( 1) --> V( 3) amplitude = 0.8566 alpha S( 2) --> V( 8) amplitude = 0.5096 alpha Excited state 15: excitation energy (eV) = 22.8289 Total energy for state 15: -0.16562619 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7220 alpha S( 2) --> V( 6) amplitude = 0.6919 alpha Excited state 16: excitation energy (eV) = 22.8289 Total energy for state 16: -0.16562619 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7220 alpha S( 2) --> V( 7) amplitude = 0.6919 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.56s System time 0.00s Wall time 3.97s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3245 -0.3197 -- Virtual -- 0.1417 0.1864 0.3435 0.3498 0.3498 0.3518 0.3518 0.3742 0.9590 0.9648 1.6043 1.6208 1.6208 1.6245 1.6245 1.6574 1.8456 1.8456 1.8456 1.8457 1.8457 1.8459 1.8459 1.8459 1.8459 1.8464 2.7799 2.7825 4.1380 4.1566 4.1566 4.1606 4.1606 4.1947 5.7445 5.7445 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7451 5.7451 5.7451 5.7451 7.7384 7.7384 7.7387 7.7387 7.7387 7.7388 7.7388 7.7388 7.7388 7.7389 9.1376 9.1418 9.2959 9.3041 9.3041 9.3060 9.3060 9.3252 21.9995 22.0555 -------------------------------------------------------------- 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 -2.8077 XY -0.0000 YY -2.8077 XZ -0.0000 YZ -0.0000 ZZ -2.8133 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 -3.7540 XXXY -0.0000 XXYY -1.2513 XYYY -0.0000 YYYY -3.7540 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -12.4844 XYZZ -0.0000 YYZZ -12.4844 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -71.2055 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:35:142020ThuDec1715:35:142020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,4\\\@ Total job time: 8.51s(wall), 1.55s(cpu) Thu Dec 17 15:35:14 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************