Running Job 1 of 1 h2_2,40.inp qchem h2_2,40.inp_24234.0 /mnt/beegfs/tmpdir/qchem24234/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,40.inp_24234.0 /mnt/beegfs/tmpdir/qchem24234/ 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 15:30:30 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem24234// 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 2.40 $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 -1.2000000000 2 H 0.0000000000 0.0000000000 1.2000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.22049050 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) 2.400000 A cutoff of 1.0D-12 yielded 209 shell pairs There are 2652 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000031 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 0.1424323391 7.58e-04 2 -0.9798804338 2.57e-03 3 -0.9792683196 2.62e-03 4 -0.9989417029 6.13e-04 5 -1.0006260176 3.21e-05 6 -1.0006311100 2.46e-07 7 -1.0006311103 9.47e-08 8 -1.0006311104 5.15e-09 9 -1.0006311104 2.18e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.30s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0006311104 Total energy in the final basis set = -1.0006311104 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 0.018628 0.001872 2 0 16 0.000627 0.000152 3 13 3 0.000012 0.000004 4 16 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 6.5138 Total energy for state 1: -0.76125234 au : 0.1104 S( 1) --> S( 2) amplitude = -0.2037 alpha S( 2) --> S( 1) amplitude = 0.9750 alpha Excited state 2: excitation energy (eV) = 7.5376 Total energy for state 2: -0.72362829 au : 1.8448 S( 1) --> S( 1) amplitude = 0.8131 alpha S( 2) --> S( 2) amplitude = -0.5707 alpha Excited state 3: excitation energy (eV) = 9.1172 Total energy for state 3: -0.66557911 au : 0.2254 S( 1) --> S( 1) amplitude = 0.5767 alpha S( 2) --> S( 2) amplitude = 0.8158 alpha Excited state 4: excitation energy (eV) = 10.1871 Total energy for state 4: -0.62626045 au : 0.1728 S( 1) --> S( 2) amplitude = 0.9728 alpha S( 2) --> S( 1) amplitude = 0.2111 alpha Excited state 5: excitation energy (eV) = 15.5348 Total energy for state 5: -0.42973632 au : 0.9086 S( 1) --> V( 2) amplitude = -0.2782 alpha S( 2) --> V( 1) amplitude = 0.9540 alpha Excited state 6: excitation energy (eV) = 15.9124 Total energy for state 6: -0.41586224 au : 1.0690 S( 1) --> V( 1) amplitude = -0.4598 alpha S( 2) --> V( 2) amplitude = 0.8795 alpha Excited state 7: excitation energy (eV) = 17.4471 Total energy for state 7: -0.35946338 au : 0.8746 S( 1) --> V( 1) amplitude = 0.8846 alpha S( 2) --> V( 2) amplitude = 0.4648 alpha Excited state 8: excitation energy (eV) = 17.8533 Total energy for state 8: -0.34453478 au : 0.8440 S( 1) --> V( 2) amplitude = 0.9540 alpha S( 2) --> V( 1) amplitude = 0.2862 alpha Excited state 9: excitation energy (eV) = 19.7089 Total energy for state 9: -0.27634108 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9888 alpha Excited state 10: excitation energy (eV) = 19.7089 Total energy for state 10: -0.27634108 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9888 alpha Excited state 11: excitation energy (eV) = 19.7369 Total energy for state 11: -0.27531486 au : 0.9868 S( 2) --> V( 5) amplitude = 0.9956 alpha Excited state 12: excitation energy (eV) = 20.9338 Total energy for state 12: -0.23132912 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9247 alpha S( 2) --> V( 7) amplitude = 0.3805 alpha Excited state 13: excitation energy (eV) = 20.9338 Total energy for state 13: -0.23132912 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9247 alpha S( 2) --> V( 6) amplitude = -0.3805 alpha Excited state 14: excitation energy (eV) = 21.1004 Total energy for state 14: -0.22520536 au : 0.9916 S( 1) --> V( 5) amplitude = 0.9955 alpha Excited state 15: excitation energy (eV) = 22.7156 Total energy for state 15: -0.16584973 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3807 alpha S( 2) --> V( 7) amplitude = 0.9247 alpha Excited state 16: excitation energy (eV) = 22.7156 Total energy for state 16: -0.16584973 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3807 alpha S( 2) --> V( 6) amplitude = 0.9247 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.83s System time 0.00s Wall time 4.84s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3471 -0.2950 -- Virtual -- 0.1674 0.1790 0.2899 0.3092 0.3092 0.3972 0.3972 0.5942 0.9177 1.0065 1.5864 1.5864 1.6443 1.6443 1.6488 1.7264 1.7519 1.8093 1.8093 1.8400 1.8400 1.8507 1.8507 1.9298 1.9298 2.3063 2.8157 2.8167 4.1472 4.1472 4.1882 4.1882 4.2108 4.3212 5.7441 5.7441 5.7446 5.7448 5.7448 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7506 5.7506 5.7909 7.6611 7.7052 7.7052 7.7358 7.7359 7.7431 7.7432 7.7878 7.7878 8.0336 9.1606 9.1635 9.2931 9.3002 9.3002 9.3220 9.3220 9.4282 22.0644 22.3454 -------------------------------------------------------------- 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 -2.7623 XY -0.0000 YY -2.7623 XZ -0.0000 YZ 0.0000 ZZ -3.0949 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 -3.6328 XXXY -0.0000 XXYY -1.2109 XYYY -0.0000 YYYY -3.6328 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -5.3865 XYZZ -0.0000 YYZZ -5.3865 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -29.2997 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:30:382020ThuDec1715:30:382020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.4\\\@ Total job time: 7.95s(wall), 2.23s(cpu) Thu Dec 17 15:30:38 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************