Running Job 1 of 1 h2_0,85.inp qchem h2_0,85.inp_15705.0 /mnt/beegfs/tmpdir/qchem15705/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,85.inp_15705.0 /mnt/beegfs/tmpdir/qchem15705/ 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 15:25:46 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem15705// 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 0.85 $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 -0.4250000000 2 H 0.0000000000 0.0000000000 0.4250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.62256142 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) 0.850000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 6.46E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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 0.5095810349 1.01e-03 2 -0.7650156460 5.06e-03 3 -0.7640389271 5.11e-03 4 -0.7921998589 3.62e-03 5 -0.8286210693 1.46e-03 6 -0.8384101520 1.51e-04 7 -0.8385264539 1.29e-05 8 -0.8385273780 6.30e-07 9 -0.8385273802 8.82e-08 10 -0.8385273802 5.65e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.41s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.8385273802 Total energy in the final basis set = -0.8385273802 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 0.019399 0.002186 2 0 16 0.000277 0.000035 3 15 1 0.000004 0.000001 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) = -1.7131 Total energy for state 1: -0.90148156 au : 0.0636 S( 2) --> S( 1) amplitude = 0.9987 alpha Excited state 2: excitation energy (eV) = 6.0769 Total energy for state 2: -0.61520532 au : 1.1264 S( 2) --> S( 2) amplitude = 0.9956 alpha Excited state 3: excitation energy (eV) = 8.2109 Total energy for state 3: -0.53678233 au : 0.9481 S( 2) --> V( 1) amplitude = 0.9987 alpha Excited state 4: excitation energy (eV) = 10.5127 Total energy for state 4: -0.45219127 au : 0.9623 S( 1) --> S( 1) amplitude = 0.9871 alpha Excited state 5: excitation energy (eV) = 13.3481 Total energy for state 5: -0.34799374 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9998 alpha Excited state 6: excitation energy (eV) = 13.3481 Total energy for state 6: -0.34799374 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9998 alpha Excited state 7: excitation energy (eV) = 14.7565 Total energy for state 7: -0.29623653 au : 0.9180 S( 2) --> V( 4) amplitude = 0.9921 alpha Excited state 8: excitation energy (eV) = 19.2118 Total energy for state 8: -0.13250530 au : 0.1694 S( 1) --> S( 2) amplitude = 0.9903 alpha Excited state 9: excitation energy (eV) = 21.1296 Total energy for state 9: -0.06202967 au : 0.9969 S( 1) --> V( 1) amplitude = 0.9947 alpha Excited state 10: excitation energy (eV) = 21.5828 Total energy for state 10: -0.04537455 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9977 alpha Excited state 11: excitation energy (eV) = 21.5828 Total energy for state 11: -0.04537455 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9977 alpha Excited state 12: excitation energy (eV) = 21.6153 Total energy for state 12: -0.04417913 au : 0.9925 S( 2) --> V( 7) amplitude = 0.9934 alpha Excited state 13: excitation energy (eV) = 26.1153 Total energy for state 13: 0.12119207 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9975 alpha Excited state 14: excitation energy (eV) = 26.1153 Total energy for state 14: 0.12119207 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9975 alpha Excited state 15: excitation energy (eV) = 27.5583 Total energy for state 15: 0.17422316 au : 0.8461 S( 1) --> V( 4) amplitude = 0.9941 alpha Excited state 16: excitation energy (eV) = 29.8597 Total energy for state 16: 0.25879791 au : 0.9890 S( 2) --> V( 8) amplitude = 0.9989 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.77s System time 0.00s Wall time 3.54s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6094 -0.1232 -- Virtual -- 0.0844 0.2247 0.2373 0.2373 0.5191 0.5426 0.5426 0.8245 0.8663 1.0244 1.3795 1.3795 1.5931 1.5931 1.6803 1.8473 1.8473 2.0933 2.0933 2.1875 2.1875 2.2427 2.5688 2.8653 2.9065 2.9065 3.0534 3.9055 3.9055 3.9938 4.3959 4.3959 4.4825 5.2859 5.2859 5.4887 5.4887 6.1450 6.1450 6.6463 6.6463 6.8981 7.1062 7.1062 7.2950 7.2950 7.3505 7.5066 7.5069 7.8895 7.8895 8.0851 8.0853 8.1840 8.8012 8.9141 9.0638 9.2370 9.2370 9.2465 9.2465 11.0233 11.0233 11.0453 11.1266 13.9704 23.3086 25.2355 -------------------------------------------------------------- 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 -2.9119 XY 0.0000 YY -2.9119 XZ 0.0000 YZ 0.0000 ZZ -6.4922 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 -4.4319 XXXY 0.0000 XXYY -1.4773 XYYY 0.0000 YYYY -4.4319 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.3074 XYZZ 0.0000 YYZZ -4.3074 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.3052 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:542020ThuDec1715:25:542020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.85\\\@ Total job time: 7.98s(wall), 2.29s(cpu) Thu Dec 17 15:25:54 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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