Running Job 1 of 1 h2_2,75.inp qchem h2_2,75.inp_24679.0 /mnt/beegfs/tmpdir/qchem24679/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,75.inp_24679.0 /mnt/beegfs/tmpdir/qchem24679/ 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 3 16:08:39 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem24679// 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 2.75 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -1.3750000000 2 H 0.0000000000 0.0000000000 1.3750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.19242808 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) 2.750000 A cutoff of 1.0D-12 yielded 204 shell pairs There are 2625 function pairs Smallest overlap matrix eigenvalue = 1.74E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000041 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.1224527660 7.43e-04 2 -0.9692697692 8.08e-03 3 -0.9705000781 7.84e-03 4 -0.9924789553 2.13e-03 5 -0.9957416040 1.43e-05 6 -0.9957414732 3.23e-05 7 -0.9957424244 1.19e-06 8 -0.9957424253 4.14e-08 9 -0.9957424253 4.51e-09 10 -0.9957424253 1.19e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9957424253 Total energy in the final basis set = -0.9957424253 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 0.045170 0.004355 2 0 16 0.003191 0.000636 3 3 13 0.000116 0.000029 4 14 2 0.000004 0.000001 5 16 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.6770 Total energy for state 1: -0.82386666 au : 0.0394 S( 1) --> S( 2) amplitude = -0.4919 alpha S( 1) --> V( 2) amplitude = 0.1657 alpha S( 2) --> S( 1) amplitude = 0.8323 alpha S( 2) --> V( 1) amplitude = 0.1858 alpha Excited state 2: excitation energy (eV) = 4.9263 Total energy for state 2: -0.81470473 au : 1.9617 S( 1) --> S( 1) amplitude = 0.7184 alpha S( 1) --> V( 1) amplitude = 0.1779 alpha S( 2) --> S( 2) amplitude = -0.6413 alpha S( 2) --> V( 2) amplitude = 0.1935 alpha Excited state 3: excitation energy (eV) = 9.2888 Total energy for state 3: -0.65438502 au : 0.1883 S( 1) --> S( 1) amplitude = 0.6754 alpha S( 2) --> S( 2) amplitude = 0.7310 alpha Excited state 4: excitation energy (eV) = 9.5846 Total energy for state 4: -0.64351664 au : 0.1811 S( 1) --> S( 2) amplitude = 0.8293 alpha S( 2) --> S( 1) amplitude = 0.5347 alpha Excited state 5: excitation energy (eV) = 14.5755 Total energy for state 5: -0.46010158 au : 0.9617 S( 1) --> S( 2) amplitude = 0.2441 alpha S( 1) --> V( 2) amplitude = 0.5431 alpha S( 2) --> V( 1) amplitude = 0.7855 alpha Excited state 6: excitation energy (eV) = 14.6022 Total energy for state 6: -0.45912200 au : 1.0285 S( 1) --> S( 1) amplitude = -0.1604 alpha S( 1) --> V( 1) amplitude = 0.6003 alpha S( 2) --> S( 2) amplitude = 0.2188 alpha S( 2) --> V( 2) amplitude = 0.7471 alpha Excited state 7: excitation energy (eV) = 17.8756 Total energy for state 7: -0.33882450 au : 0.8412 S( 1) --> V( 1) amplitude = 0.7729 alpha S( 2) --> V( 2) amplitude = -0.6268 alpha Excited state 8: excitation energy (eV) = 17.8851 Total energy for state 8: -0.33847724 au : 0.8466 S( 1) --> V( 2) amplitude = 0.7000 alpha S( 2) --> V( 1) amplitude = -0.4842 alpha S( 2) --> V( 3) amplitude = 0.5096 alpha Excited state 9: excitation energy (eV) = 18.1254 Total energy for state 9: -0.32964524 au : 0.9897 S( 1) --> V( 2) amplitude = -0.4107 alpha S( 2) --> V( 1) amplitude = 0.3211 alpha S( 2) --> V( 3) amplitude = 0.8353 alpha Excited state 10: excitation energy (eV) = 18.8405 Total energy for state 10: -0.30336677 au : 0.9927 S( 1) --> V( 3) amplitude = 0.9670 alpha S( 2) --> V( 8) amplitude = -0.2197 alpha Excited state 11: excitation energy (eV) = 18.8775 Total energy for state 11: -0.30200872 au : 1.0000 S( 1) --> V( 7) amplitude = -0.4539 alpha S( 2) --> V( 5) amplitude = 0.8902 alpha Excited state 12: excitation energy (eV) = 18.8775 Total energy for state 12: -0.30200872 au : 1.0000 S( 1) --> V( 6) amplitude = -0.4539 alpha S( 2) --> V( 4) amplitude = 0.8902 alpha Excited state 13: excitation energy (eV) = 19.2409 Total energy for state 13: -0.28865077 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7735 alpha S( 2) --> V( 7) amplitude = -0.6325 alpha Excited state 14: excitation energy (eV) = 19.2409 Total energy for state 14: -0.28865077 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7735 alpha S( 2) --> V( 6) amplitude = -0.6325 alpha Excited state 15: excitation energy (eV) = 22.7927 Total energy for state 15: -0.15812450 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6332 alpha S( 2) --> V( 7) amplitude = 0.7739 alpha Excited state 16: excitation energy (eV) = 22.7927 Total energy for state 16: -0.15812450 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6332 alpha S( 2) --> V( 6) amplitude = 0.7739 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.87s System time 0.00s Wall time 4.92s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4011 -0.3676 -- Virtual -- 0.1979 0.2133 0.3244 0.3762 0.3762 0.4309 0.4309 0.5891 0.9827 1.0655 1.6708 1.6708 1.6966 1.7320 1.7320 1.7347 1.9254 1.9254 1.9294 1.9322 1.9326 1.9339 1.9343 1.9533 1.9533 2.1752 2.8757 2.9291 4.2445 4.2445 4.2917 4.2917 4.3502 4.3550 5.8655 5.8655 5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8657 5.8657 5.8658 5.8658 5.8701 5.8775 7.8648 7.8791 7.8791 7.8855 7.8858 7.8866 7.8869 7.8957 7.8957 7.9739 9.3203 9.3544 9.4485 9.4485 9.4693 9.4693 9.4981 9.5114 22.1841 22.3413 -------------------------------------------------------------- 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 -2.7385 XY 0.0000 YY -2.7385 XZ -0.0000 YZ 0.0000 ZZ -2.9080 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 -3.5414 XXXY 0.0000 XXYY -1.1805 XYYY 0.0000 YYYY -3.5414 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -6.4575 XYZZ 0.0000 YYZZ -6.4575 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.6103 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec316:08:492020ThuDec316:08:492020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.75\\\@ Total job time: 9.88s(wall), 4.36s(cpu) Thu Dec 3 16:08:49 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************