Running Job 1 of 1 h2_3,90.inp qchem h2_3,90.inp_31371.0 /mnt/beegfs/tmpdir/qchem31371/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,90.inp_31371.0 /mnt/beegfs/tmpdir/qchem31371/ 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 15:34:44 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31371// 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 3.90 $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 -1.9500000000 2 H 0.0000000000 0.0000000000 1.9500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13568646 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) 3.900000 A cutoff of 1.0D-12 yielded 180 shell pairs There are 2161 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 = -0.0000000008 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 0.0649759711 6.74e-04 2 -0.9883457074 2.44e-03 3 -0.9874050665 2.53e-03 4 -1.0039759712 3.81e-04 5 -1.0045509085 2.42e-05 6 -1.0045533533 1.61e-07 7 -1.0045533534 5.47e-08 8 -1.0045533534 3.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.90s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0045533534 Total energy in the final basis set = -1.0045533534 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 0.018630 0.002020 2 2 14 0.000853 0.000200 3 12 4 0.000014 0.000004 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) = 7.3559 Total energy for state 1: -0.73422870 au : 0.1220 S( 1) --> S( 2) amplitude = -0.5469 alpha S( 2) --> S( 1) amplitude = 0.8296 alpha Excited state 2: excitation energy (eV) = 7.4046 Total energy for state 2: -0.73243931 au : 1.8598 S( 1) --> S( 1) amplitude = 0.7837 alpha S( 2) --> S( 2) amplitude = -0.6105 alpha Excited state 3: excitation energy (eV) = 9.2627 Total energy for state 3: -0.66415510 au : 0.2261 S( 1) --> S( 1) amplitude = 0.6172 alpha S( 2) --> S( 2) amplitude = 0.7859 alpha Excited state 4: excitation energy (eV) = 9.3161 Total energy for state 4: -0.66219242 au : 0.1861 S( 1) --> S( 2) amplitude = 0.8312 alpha S( 2) --> S( 1) amplitude = 0.5540 alpha Excited state 5: excitation energy (eV) = 15.8394 Total energy for state 5: -0.42246499 au : 0.8778 S( 1) --> V( 2) amplitude = -0.4665 alpha S( 2) --> V( 1) amplitude = 0.8749 alpha Excited state 6: excitation energy (eV) = 15.9149 Total energy for state 6: -0.41969006 au : 1.0813 S( 1) --> V( 1) amplitude = 0.8348 alpha S( 2) --> V( 2) amplitude = -0.5350 alpha Excited state 7: excitation energy (eV) = 17.5677 Total energy for state 7: -0.35895106 au : 0.8437 S( 1) --> V( 1) amplitude = 0.5397 alpha S( 2) --> V( 2) amplitude = 0.8376 alpha Excited state 8: excitation energy (eV) = 17.6439 Total energy for state 8: -0.35615257 au : 0.8442 S( 1) --> V( 2) amplitude = 0.8772 alpha S( 2) --> V( 1) amplitude = 0.4715 alpha Excited state 9: excitation energy (eV) = 21.1526 Total energy for state 9: -0.22720985 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6524 alpha S( 2) --> V( 4) amplitude = 0.7577 alpha Excited state 10: excitation energy (eV) = 21.1526 Total energy for state 10: -0.22720985 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6524 alpha S( 2) --> V( 5) amplitude = 0.7577 alpha Excited state 11: excitation energy (eV) = 21.1611 Total energy for state 11: -0.22689647 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6927 alpha S( 2) --> V( 6) amplitude = 0.7210 alpha Excited state 12: excitation energy (eV) = 21.1611 Total energy for state 12: -0.22689647 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6927 alpha S( 2) --> V( 7) amplitude = 0.7210 alpha Excited state 13: excitation energy (eV) = 21.2827 Total energy for state 13: -0.22242911 au : 0.9945 S( 1) --> V( 8) amplitude = 0.3923 alpha S( 2) --> V( 3) amplitude = 0.9155 alpha Excited state 14: excitation energy (eV) = 21.3797 Total energy for state 14: -0.21886201 au : 0.9945 S( 1) --> V( 3) amplitude = 0.8902 alpha S( 2) --> V( 8) amplitude = 0.4475 alpha Excited state 15: excitation energy (eV) = 22.8112 Total energy for state 15: -0.16625537 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7211 alpha S( 2) --> V( 6) amplitude = -0.6928 alpha Excited state 16: excitation energy (eV) = 22.8112 Total energy for state 16: -0.16625537 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7211 alpha S( 2) --> V( 7) amplitude = -0.6928 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.59s System time 0.00s Wall time 5.63s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3248 -0.3193 -- Virtual -- 0.1423 0.1859 0.3406 0.3494 0.3494 0.3522 0.3522 0.3807 0.9625 0.9631 1.5979 1.6201 1.6201 1.6253 1.6253 1.6673 1.8457 1.8457 1.8457 1.8457 1.8459 1.8459 1.8459 1.8460 1.8460 1.8472 2.7813 2.7828 4.1317 4.1559 4.1559 4.1615 4.1615 4.2058 5.7441 5.7441 5.7450 5.7450 5.7450 5.7450 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 7.7384 7.7384 7.7388 7.7388 7.7388 7.7388 7.7388 7.7388 7.7390 7.7394 9.1393 9.1419 9.2921 9.3037 9.3037 9.3065 9.3065 9.3304 22.0069 22.0609 -------------------------------------------------------------- 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 -2.8070 XY -0.0000 YY -2.8070 XZ 0.0000 YZ -0.0000 ZZ -2.8146 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 -3.7518 XXXY 0.0000 XXYY -1.2506 XYYY 0.0000 YYYY -3.7518 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -11.9279 XYZZ 0.0000 YYZZ -11.9279 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -67.8735 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:34:552020ThuDec1715:34:552020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.9\\\@ Total job time: 10.32s(wall), 1.62s(cpu) Thu Dec 17 15:34:55 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************