Running Job 1 of 1 h2_3.35.inp qchem h2_3.35.inp_1294.0 /mnt/beegfs/tmpdir/qchem1294/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.35.inp_1294.0 /mnt/beegfs/tmpdir/qchem1294/ 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 16:17:10 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1294// 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 3.35 $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 = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.6750000000 2 H 0.0000000000 0.0000000000 1.6750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15796335 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) 3.350000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 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 0.0853225651 6.96e-04 2 -0.9875209780 2.47e-03 3 -0.9866775634 2.54e-03 4 -1.0035479019 4.15e-04 5 -1.0042432520 2.54e-05 6 -1.0042460078 1.62e-07 7 -1.0042460079 6.42e-08 8 -1.0042460079 1.29e-09 9 -1.0042460079 3.26e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.10s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0042460079 Total energy in the final basis set = -1.0042460079 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 20 0.017813 0.001920 2 0 20 0.000224 0.000021 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.2496 Total energy for state 1: -0.73782775 au : 0.1224 S( 1) --> S( 2) amplitude = 0.4413 alpha S( 2) --> S( 1) amplitude = 0.8912 alpha Excited state 2: excitation energy (eV) = 7.4131 Total energy for state 2: -0.73181878 au : 1.8436 S( 1) --> S( 1) amplitude = 0.8086 alpha S( 2) --> S( 2) amplitude = 0.5778 alpha Excited state 3: excitation energy (eV) = 9.2145 Total energy for state 3: -0.66561778 au : 0.2380 S( 1) --> S( 1) amplitude = -0.5845 alpha S( 2) --> S( 2) amplitude = 0.8102 alpha Excited state 4: excitation energy (eV) = 9.3902 Total energy for state 4: -0.65916121 au : 0.1746 S( 1) --> S( 2) amplitude = 0.8915 alpha S( 2) --> S( 1) amplitude = -0.4486 alpha Excited state 5: excitation energy (eV) = 16.0330 Total energy for state 5: -0.41504442 au : 0.8909 S( 1) --> V( 2) amplitude = 0.5288 alpha S( 2) --> V( 1) amplitude = 0.8388 alpha Excited state 6: excitation energy (eV) = 16.1060 Total energy for state 6: -0.41236060 au : 1.0979 S( 1) --> V( 1) amplitude = 0.6908 alpha S( 2) --> V( 2) amplitude = 0.7114 alpha Excited state 7: excitation energy (eV) = 17.5155 Total energy for state 7: -0.36056338 au : 0.8296 S( 1) --> V( 1) amplitude = 0.7155 alpha S( 2) --> V( 2) amplitude = -0.6928 alpha Excited state 8: excitation energy (eV) = 17.5855 Total energy for state 8: -0.35799140 au : 0.8403 S( 1) --> V( 2) amplitude = 0.8386 alpha S( 2) --> V( 1) amplitude = -0.5333 alpha Excited state 9: excitation energy (eV) = 20.2567 Total energy for state 9: -0.25982548 au : 0.9964 S( 2) --> V( 3) amplitude = 0.9834 alpha Excited state 10: excitation energy (eV) = 20.5754 Total energy for state 10: -0.24811253 au : 0.9973 S( 1) --> V( 3) amplitude = 0.9811 alpha S( 2) --> V( 8) amplitude = 0.1693 alpha Excited state 11: excitation energy (eV) = 21.0557 Total energy for state 11: -0.23046224 au : 1.0000 S( 1) --> V( 6) amplitude = -0.5145 alpha S( 2) --> V( 4) amplitude = 0.8573 alpha Excited state 12: excitation energy (eV) = 21.0557 Total energy for state 12: -0.23046224 au : 1.0000 S( 1) --> V( 7) amplitude = -0.5145 alpha S( 2) --> V( 5) amplitude = 0.8573 alpha Excited state 13: excitation energy (eV) = 21.1555 Total energy for state 13: -0.22679747 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7327 alpha S( 2) --> V( 6) amplitude = -0.6804 alpha Excited state 14: excitation energy (eV) = 21.1555 Total energy for state 14: -0.22679747 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7327 alpha S( 2) --> V( 7) amplitude = -0.6804 alpha Excited state 15: excitation energy (eV) = 22.6971 Total energy for state 15: -0.17014303 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6805 alpha S( 2) --> V( 6) amplitude = 0.7328 alpha Excited state 16: excitation energy (eV) = 22.6971 Total energy for state 16: -0.17014303 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6805 alpha S( 2) --> V( 7) amplitude = 0.7328 alpha Excited state 17: excitation energy (eV) = 22.7980 Total energy for state 17: -0.16643593 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8574 alpha S( 2) --> V( 4) amplitude = 0.5146 alpha Excited state 18: excitation energy (eV) = 22.7980 Total energy for state 18: -0.16643593 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8574 alpha S( 2) --> V( 5) amplitude = 0.5146 alpha Excited state 19: excitation energy (eV) = 24.4832 Total energy for state 19: -0.10450529 au : 0.9989 S( 1) --> V( 3) amplitude = -0.1716 alpha S( 2) --> V( 8) amplitude = 0.9843 alpha Excited state 20: excitation energy (eV) = 24.8129 Total energy for state 20: -0.09238724 au : 0.9974 S( 1) --> V( 8) amplitude = 0.9885 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.62s System time 0.00s Wall time 0.79s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3282 -0.3155 -- Virtual -- 0.1507 0.1823 0.3079 0.3434 0.3434 0.3582 0.3582 0.4387 0.9617 0.9671 1.5514 1.6104 1.6104 1.6359 1.6359 1.7327 1.8455 1.8455 1.8458 1.8458 1.8459 1.8460 1.8466 1.8466 1.8475 1.8758 2.7613 2.8035 4.1006 4.1463 4.1463 4.1724 4.1724 4.2892 5.7439 5.7441 5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7454 5.7454 7.7386 7.7386 7.7388 7.7388 7.7389 7.7390 7.7390 7.7393 7.7393 7.7449 9.1293 9.1567 9.2777 9.2990 9.2990 9.3120 9.3120 9.3684 21.8523 22.2417 -------------------------------------------------------------- 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 -2.8016 XY 0.0000 YY -2.8016 XZ 0.0000 YZ 0.0000 ZZ -2.8450 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 -3.7354 XXXY 0.0000 XXYY -1.2451 XYYY 0.0000 YYYY -3.7354 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -9.1308 XYZZ 0.0000 YYZZ -9.1308 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -51.2205 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:122021FriJan2216:17:122021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.35\\\@ Total job time: 2.21s(wall), 1.83s(cpu) Fri Jan 22 16:17:12 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************