Running Job 1 of 1 h2_3,10.inp qchem h2_3,10.inp_27197.0 /mnt/beegfs/tmpdir/qchem27197/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,10.inp_27197.0 /mnt/beegfs/tmpdir/qchem27197/ 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 15:32:11 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27197// 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 3.10 $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 -1.5500000000 2 H 0.0000000000 0.0000000000 1.5500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17070233 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) 3.100000 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 0.0969574549 7.09e-04 2 -0.9866786229 2.49e-03 3 -0.9858953778 2.56e-03 4 -1.0030887120 4.50e-04 5 -1.0039170868 2.62e-05 6 -1.0039200901 1.64e-07 7 -1.0039200902 7.30e-08 8 -1.0039200902 1.90e-09 9 -1.0039200902 3.29e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.17s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0039200902 Total energy in the final basis set = -1.0039200902 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 0.018207 0.001918 2 0 16 0.000733 0.000229 3 14 2 0.000017 0.000007 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) = 7.1518 Total energy for state 1: -0.74109462 au : 0.1211 S( 1) --> S( 2) amplitude = 0.3807 alpha S( 2) --> S( 1) amplitude = 0.9192 alpha Excited state 2: excitation energy (eV) = 7.4265 Total energy for state 2: -0.73100078 au : 1.8370 S( 1) --> S( 1) amplitude = 0.8174 alpha S( 2) --> S( 2) amplitude = 0.5655 alpha Excited state 3: excitation energy (eV) = 9.1954 Total energy for state 3: -0.66599537 au : 0.2415 S( 1) --> S( 1) amplitude = -0.5720 alpha S( 2) --> S( 2) amplitude = 0.8190 alpha Excited state 4: excitation energy (eV) = 9.4878 Total energy for state 4: -0.65525157 au : 0.1699 S( 1) --> S( 2) amplitude = 0.9189 alpha S( 2) --> S( 1) amplitude = -0.3880 alpha Excited state 5: excitation energy (eV) = 16.0985 Total energy for state 5: -0.41231020 au : 0.8959 S( 1) --> V( 2) amplitude = -0.5351 alpha S( 2) --> V( 1) amplitude = 0.8353 alpha Excited state 6: excitation energy (eV) = 16.1413 Total energy for state 6: -0.41073918 au : 1.0946 S( 1) --> V( 1) amplitude = -0.6038 alpha S( 2) --> V( 2) amplitude = 0.7874 alpha Excited state 7: excitation energy (eV) = 17.6100 Total energy for state 7: -0.35676587 au : 0.8333 S( 1) --> V( 1) amplitude = 0.7908 alpha S( 2) --> V( 2) amplitude = 0.6069 alpha Excited state 8: excitation energy (eV) = 17.6490 Total energy for state 8: -0.35533245 au : 0.8376 S( 1) --> V( 2) amplitude = 0.8353 alpha S( 2) --> V( 1) amplitude = 0.5387 alpha Excited state 9: excitation energy (eV) = 19.5583 Total energy for state 9: -0.28516744 au : 0.9993 S( 2) --> V( 3) amplitude = 0.9888 alpha Excited state 10: excitation energy (eV) = 20.0289 Total energy for state 10: -0.26787142 au : 0.9998 S( 1) --> V( 3) amplitude = 0.9893 alpha Excited state 11: excitation energy (eV) = 20.8937 Total energy for state 11: -0.23609249 au : 1.0000 S( 1) --> V( 6) amplitude = -0.4028 alpha S( 2) --> V( 4) amplitude = 0.9152 alpha Excited state 12: excitation energy (eV) = 20.8937 Total energy for state 12: -0.23609248 au : 1.0000 S( 1) --> V( 7) amplitude = -0.4028 alpha S( 2) --> V( 5) amplitude = 0.9152 alpha Excited state 13: excitation energy (eV) = 21.1360 Total energy for state 13: -0.22718546 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7814 alpha S( 2) --> V( 6) amplitude = -0.6238 alpha Excited state 14: excitation energy (eV) = 21.1360 Total energy for state 14: -0.22718546 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7814 alpha S( 2) --> V( 7) amplitude = -0.6238 alpha Excited state 15: excitation energy (eV) = 22.6492 Total energy for state 15: -0.17157811 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6239 alpha S( 2) --> V( 6) amplitude = 0.7815 alpha Excited state 16: excitation energy (eV) = 22.6492 Total energy for state 16: -0.17157811 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6239 alpha S( 2) --> V( 7) amplitude = 0.7815 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.74s System time 0.00s Wall time 3.78s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3310 -0.3125 -- Virtual -- 0.1571 0.1812 0.2882 0.3376 0.3376 0.3643 0.3643 0.4757 0.9441 0.9789 1.5539 1.6023 1.6023 1.6445 1.6445 1.7248 1.8446 1.8446 1.8452 1.8454 1.8459 1.8461 1.8486 1.8486 1.8487 1.9374 2.7493 2.8187 4.1304 4.1399 4.1399 4.1798 4.1798 4.3038 5.7453 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7455 5.7455 5.7456 5.7456 5.7456 5.7456 5.7461 7.7350 7.7380 7.7380 7.7386 7.7387 7.7391 7.7392 7.7403 7.7403 7.7563 9.1200 9.1670 9.2961 9.2961 9.2985 9.3156 9.3156 9.3717 21.8121 22.2977 -------------------------------------------------------------- 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 -2.7970 XY 0.0000 YY -2.7970 XZ 0.0000 YZ 0.0000 ZZ -2.8796 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 -3.7229 XXXY 0.0000 XXYY -1.2410 XYYY 0.0000 YYYY -3.7229 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -8.0101 XYZZ 0.0000 YYZZ -8.0101 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -44.6058 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:32:172020ThuDec1715:32:172020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.1\\\@ Total job time: 6.66s(wall), 2.02s(cpu) Thu Dec 17 15:32:17 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************