Running Job 1 of 1 h2_3.05.inp qchem h2_3.05.inp_665.0 /mnt/beegfs/tmpdir/qchem665/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.05.inp_665.0 /mnt/beegfs/tmpdir/qchem665/ 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 16:16:55 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem665// 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 3.05 $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 -1.5250000000 2 H 0.0000000000 0.0000000000 1.5250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17350072 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) 3.050000 A cutoff of 1.0D-12 yielded 199 shell pairs There are 2533 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 = -0.0000000005 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 0.0995132369 7.11e-04 2 -0.9864512666 2.49e-03 3 -0.9856811947 2.56e-03 4 -1.0029598033 4.58e-04 5 -1.0038227642 2.65e-05 6 -1.0038258379 1.63e-07 7 -1.0038258380 7.50e-08 8 -1.0038258380 2.05e-09 9 -1.0038258380 3.23e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.27s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0038258380 Total energy in the final basis set = -1.0038258380 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 0.018557 0.001914 2 0 20 0.000237 0.000022 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) = 7.1264 Total energy for state 1: -0.74193559 au : 0.1206 S( 1) --> S( 2) amplitude = -0.3680 alpha S( 2) --> S( 1) amplitude = 0.9245 alpha Excited state 2: excitation energy (eV) = 7.4303 Total energy for state 2: -0.73076689 au : 1.8359 S( 1) --> S( 1) amplitude = 0.8187 alpha S( 2) --> S( 2) amplitude = -0.5635 alpha Excited state 3: excitation energy (eV) = 9.1914 Total energy for state 3: -0.66604831 au : 0.2419 S( 1) --> S( 1) amplitude = 0.5699 alpha S( 2) --> S( 2) amplitude = 0.8204 alpha Excited state 4: excitation energy (eV) = 9.5143 Total energy for state 4: -0.65418141 au : 0.1692 S( 1) --> S( 2) amplitude = 0.9240 alpha S( 2) --> S( 1) amplitude = 0.3752 alpha Excited state 5: excitation energy (eV) = 16.1000 Total energy for state 5: -0.41216199 au : 0.8967 S( 1) --> V( 2) amplitude = -0.5301 alpha S( 2) --> V( 1) amplitude = 0.8386 alpha Excited state 6: excitation energy (eV) = 16.1391 Total energy for state 6: -0.41072635 au : 1.0932 S( 1) --> V( 1) amplitude = -0.5893 alpha S( 2) --> V( 2) amplitude = 0.7985 alpha Excited state 7: excitation energy (eV) = 17.6262 Total energy for state 7: -0.35607649 au : 0.8351 S( 1) --> V( 1) amplitude = 0.8019 alpha S( 2) --> V( 2) amplitude = 0.5929 alpha Excited state 8: excitation energy (eV) = 17.6624 Total energy for state 8: -0.35474453 au : 0.8374 S( 1) --> V( 2) amplitude = 0.8392 alpha S( 2) --> V( 1) amplitude = 0.5337 alpha Excited state 9: excitation energy (eV) = 19.4466 Total energy for state 9: -0.28917763 au : 0.9997 S( 2) --> V( 3) amplitude = 0.9900 alpha Excited state 10: excitation energy (eV) = 19.9551 Total energy for state 10: -0.27048916 au : 1.0001 S( 1) --> V( 3) amplitude = 0.9905 alpha Excited state 11: excitation energy (eV) = 20.8455 Total energy for state 11: -0.23776932 au : 1.0000 S( 1) --> V( 6) amplitude = -0.3791 alpha S( 2) --> V( 4) amplitude = 0.9252 alpha Excited state 12: excitation energy (eV) = 20.8455 Total energy for state 12: -0.23776932 au : 1.0000 S( 1) --> V( 7) amplitude = -0.3791 alpha S( 2) --> V( 5) amplitude = 0.9252 alpha Excited state 13: excitation energy (eV) = 21.1287 Total energy for state 13: -0.22736083 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7932 alpha S( 2) --> V( 6) amplitude = -0.6088 alpha Excited state 14: excitation energy (eV) = 21.1287 Total energy for state 14: -0.22736083 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7932 alpha S( 2) --> V( 7) amplitude = -0.6088 alpha Excited state 15: excitation energy (eV) = 22.6423 Total energy for state 15: -0.17173545 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6089 alpha S( 2) --> V( 6) amplitude = 0.7932 alpha Excited state 16: excitation energy (eV) = 22.6423 Total energy for state 16: -0.17173545 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6089 alpha S( 2) --> V( 7) amplitude = 0.7932 alpha Excited state 17: excitation energy (eV) = 22.9292 Total energy for state 17: -0.16119260 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9253 alpha S( 2) --> V( 4) amplitude = 0.3792 alpha Excited state 18: excitation energy (eV) = 22.9292 Total energy for state 18: -0.16119260 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9253 alpha S( 2) --> V( 5) amplitude = 0.3792 alpha Excited state 19: excitation energy (eV) = 25.5752 Total energy for state 19: -0.06395603 au : 0.9992 S( 2) --> V( 8) amplitude = 0.9927 alpha Excited state 20: excitation energy (eV) = 26.1073 Total energy for state 20: -0.04439850 au : 0.9986 S( 1) --> V( 8) amplitude = 0.9947 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.74s System time 0.00s Wall time 0.93s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3317 -0.3118 -- Virtual -- 0.1584 0.1810 0.2849 0.3361 0.3361 0.3659 0.3659 0.4836 0.9399 0.9819 1.5584 1.6006 1.6006 1.6461 1.6461 1.7177 1.8442 1.8442 1.8452 1.8454 1.8459 1.8462 1.8487 1.8495 1.8495 1.9548 2.7489 2.8209 4.1388 4.1388 4.1429 4.1812 4.1812 4.3010 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7455 5.7455 5.7456 5.7456 5.7456 5.7456 5.7458 5.7469 7.7337 7.7377 7.7377 7.7386 7.7388 7.7391 7.7393 7.7408 7.7408 7.7611 9.1197 9.1685 9.2958 9.2958 9.3060 9.3162 9.3162 9.3693 21.8241 22.2931 -------------------------------------------------------------- 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 -2.7958 XY -0.0000 YY -2.7958 XZ 0.0000 YZ 0.0000 ZZ -2.8885 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 -3.7198 XXXY -0.0000 XXYY -1.2399 XYYY -0.0000 YYYY -3.7198 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.7975 XYZZ -0.0000 YYZZ -7.7975 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -43.3554 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:572021FriJan2216:16:572021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.05\\\@ Total job time: 2.51s(wall), 2.11s(cpu) Fri Jan 22 16:16:57 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************