Running Job 1 of 1 h2_3,15.inp qchem h2_3,15.inp_27370.0 /mnt/beegfs/tmpdir/qchem27370/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,15.inp_27370.0 /mnt/beegfs/tmpdir/qchem27370/ 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 15:32:19 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27370// 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 3.15 $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 -1.5750000000 2 H 0.0000000000 0.0000000000 1.5750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16799277 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) 3.150000 A cutoff of 1.0D-12 yielded 197 shell pairs There are 2473 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 0.0944828338 7.06e-04 2 -0.9868878717 2.48e-03 3 -0.9860918564 2.56e-03 4 -1.0032052224 4.42e-04 5 -1.0040009198 2.60e-05 6 -1.0040038614 1.63e-07 7 -1.0040038615 7.11e-08 8 -1.0040038615 1.76e-09 9 -1.0040038615 3.33e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.15s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0040038615 Total energy in the final basis set = -1.0040038615 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 0.018229 0.001922 2 0 16 0.000735 0.000228 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) = 7.1751 Total energy for state 1: -0.74032250 au : 0.1214 S( 1) --> S( 2) amplitude = 0.3933 alpha S( 2) --> S( 1) amplitude = 0.9138 alpha Excited state 2: excitation energy (eV) = 7.4231 Total energy for state 2: -0.73120820 au : 1.8381 S( 1) --> S( 1) amplitude = 0.8158 alpha S( 2) --> S( 2) amplitude = 0.5676 alpha Excited state 3: excitation energy (eV) = 9.1993 Total energy for state 3: -0.66593526 au : 0.2410 S( 1) --> S( 1) amplitude = -0.5742 alpha S( 2) --> S( 2) amplitude = 0.8175 alpha Excited state 4: excitation energy (eV) = 9.4638 Total energy for state 4: -0.65621642 au : 0.1707 S( 1) --> S( 2) amplitude = 0.9136 alpha S( 2) --> S( 1) amplitude = -0.4006 alpha Excited state 5: excitation energy (eV) = 16.0921 Total energy for state 5: -0.41263076 au : 0.8950 S( 1) --> V( 2) amplitude = -0.5376 alpha S( 2) --> V( 1) amplitude = 0.8337 alpha Excited state 6: excitation energy (eV) = 16.1402 Total energy for state 6: -0.41086238 au : 1.0959 S( 1) --> V( 1) amplitude = -0.6197 alpha S( 2) --> V( 2) amplitude = 0.7748 alpha Excited state 7: excitation energy (eV) = 17.5908 Total energy for state 7: -0.35755266 au : 0.8318 S( 1) --> V( 1) amplitude = 0.7783 alpha S( 2) --> V( 2) amplitude = 0.6223 alpha Excited state 8: excitation energy (eV) = 17.6348 Total energy for state 8: -0.35593752 au : 0.8380 S( 1) --> V( 2) amplitude = 0.8332 alpha S( 2) --> V( 1) amplitude = 0.5413 alpha Excited state 9: excitation energy (eV) = 19.6844 Total energy for state 9: -0.28061508 au : 0.9988 S( 2) --> V( 3) amplitude = 0.9878 alpha Excited state 10: excitation energy (eV) = 20.1201 Total energy for state 10: -0.26460420 au : 0.9994 S( 1) --> V( 3) amplitude = 0.9880 alpha Excited state 11: excitation energy (eV) = 20.9361 Total energy for state 11: -0.23461474 au : 1.0000 S( 1) --> V( 6) amplitude = -0.4264 alpha S( 2) --> V( 4) amplitude = 0.9044 alpha Excited state 12: excitation energy (eV) = 20.9361 Total energy for state 12: -0.23461474 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4264 alpha S( 2) --> V( 5) amplitude = 0.9044 alpha Excited state 13: excitation energy (eV) = 21.1420 Total energy for state 13: -0.22704937 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7702 alpha S( 2) --> V( 6) amplitude = -0.6376 alpha Excited state 14: excitation energy (eV) = 21.1420 Total energy for state 14: -0.22704937 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7702 alpha S( 2) --> V( 7) amplitude = 0.6376 alpha Excited state 15: excitation energy (eV) = 22.6572 Total energy for state 15: -0.17136583 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6377 alpha S( 2) --> V( 6) amplitude = 0.7703 alpha Excited state 16: excitation energy (eV) = 22.6572 Total energy for state 16: -0.17136583 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6377 alpha S( 2) --> V( 7) amplitude = 0.7703 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.86s System time 0.00s Wall time 4.41s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3303 -0.3132 -- Virtual -- 0.1558 0.1814 0.2919 0.3390 0.3390 0.3629 0.3629 0.4679 0.9481 0.9761 1.5509 1.6041 1.6041 1.6427 1.6427 1.7302 1.8450 1.8450 1.8453 1.8455 1.8460 1.8461 1.8479 1.8479 1.8486 1.9216 2.7506 2.8161 4.1202 4.1410 4.1410 4.1784 4.1784 4.3046 5.7448 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7454 5.7454 5.7454 5.7456 5.7456 5.7456 5.7456 7.7362 7.7383 7.7383 7.7386 7.7387 7.7391 7.7392 7.7400 7.7400 7.7527 9.1209 9.1652 9.2920 9.2966 9.2966 9.3149 9.3149 9.3729 21.8078 22.2962 -------------------------------------------------------------- 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 -2.7980 XY -0.0000 YY -2.7980 XZ 0.0000 YZ -0.0000 ZZ -2.8712 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 -3.7257 XXXY -0.0000 XXYY -1.2419 XYYY -0.0000 YYYY -3.7257 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -8.2265 XYZZ -0.0000 YYZZ -8.2265 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -45.8790 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:32:282020ThuDec1715:32:282020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.15\\\@ Total job time: 8.92s(wall), 2.13s(cpu) Thu Dec 17 15:32:28 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************