Running Job 1 of 1 h2_2,75.inp qchem h2_2,75.inp_25876.0 /mnt/beegfs/tmpdir/qchem25876/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,75.inp_25876.0 /mnt/beegfs/tmpdir/qchem25876/ 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 15:31:24 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem25876// 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 = 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 -1.3750000000 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: 0.2000 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 0.1168015083 7.30e-04 2 -0.9844789147 2.52e-03 3 -0.9837811961 2.58e-03 4 -1.0018180778 5.19e-04 5 -1.0029620479 2.84e-05 6 -1.0029657667 1.59e-07 7 -1.0029657668 8.65e-08 8 -1.0029657668 3.17e-09 9 -1.0029657668 2.74e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.21s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0029657668 Total energy in the final basis set = -1.0029657668 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 0.018212 0.001891 2 0 16 0.000671 0.000196 3 13 3 0.000015 0.000006 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) = 6.9194 Total energy for state 1: -0.74868145 au : 0.1170 S( 1) --> S( 2) amplitude = -0.2898 alpha S( 2) --> S( 1) amplitude = 0.9524 alpha Excited state 2: excitation energy (eV) = 7.4645 Total energy for state 2: -0.72864964 au : 1.8332 S( 1) --> S( 1) amplitude = 0.8231 alpha S( 2) --> S( 2) amplitude = -0.5569 alpha Excited state 3: excitation energy (eV) = 9.1642 Total energy for state 3: -0.66618662 au : 0.2407 S( 1) --> S( 1) amplitude = 0.5632 alpha S( 2) --> S( 2) amplitude = 0.8250 alpha Excited state 4: excitation energy (eV) = 9.7381 Total energy for state 4: -0.64509785 au : 0.1676 S( 1) --> S( 2) amplitude = 0.9512 alpha S( 2) --> S( 1) amplitude = 0.2971 alpha Excited state 5: excitation energy (eV) = 15.9717 Total energy for state 5: -0.41601595 au : 0.9022 S( 1) --> V( 2) amplitude = 0.4398 alpha S( 2) --> V( 1) amplitude = 0.8898 alpha Excited state 6: excitation energy (eV) = 16.0653 Total energy for state 6: -0.41257762 au : 1.0833 S( 1) --> V( 1) amplitude = 0.5282 alpha S( 2) --> V( 2) amplitude = 0.8405 alpha Excited state 7: excitation energy (eV) = 17.6011 Total energy for state 7: -0.35613784 au : 0.8528 S( 1) --> V( 1) amplitude = 0.8452 alpha S( 2) --> V( 2) amplitude = -0.5338 alpha Excited state 8: excitation energy (eV) = 17.7052 Total energy for state 8: -0.35231131 au : 0.8426 S( 1) --> V( 2) amplitude = 0.8936 alpha S( 2) --> V( 1) amplitude = -0.4467 alpha Excited state 9: excitation energy (eV) = 19.2200 Total energy for state 9: -0.29664324 au : 0.9937 S( 2) --> V( 3) amplitude = 0.9963 alpha Excited state 10: excitation energy (eV) = 20.0267 Total energy for state 10: -0.26699724 au : 0.9957 S( 1) --> V( 3) amplitude = 0.9949 alpha Excited state 11: excitation energy (eV) = 20.4319 Total energy for state 11: -0.25210760 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2502 alpha S( 2) --> V( 5) amplitude = 0.9681 alpha Excited state 12: excitation energy (eV) = 20.4319 Total energy for state 12: -0.25210760 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2502 alpha S( 2) --> V( 4) amplitude = 0.9681 alpha Excited state 13: excitation energy (eV) = 21.0522 Total energy for state 13: -0.22931103 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8655 alpha S( 2) --> V( 7) amplitude = -0.5006 alpha Excited state 14: excitation energy (eV) = 21.0522 Total energy for state 14: -0.22931103 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8655 alpha S( 2) --> V( 6) amplitude = -0.5006 alpha Excited state 15: excitation energy (eV) = 22.6374 Total energy for state 15: -0.17105670 au : 1.0000 S( 1) --> V( 5) amplitude = 0.5007 alpha S( 2) --> V( 7) amplitude = 0.8656 alpha Excited state 16: excitation energy (eV) = 22.6374 Total energy for state 16: -0.17105670 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5007 alpha S( 2) --> V( 6) amplitude = 0.8656 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.80s System time 0.00s Wall time 3.21s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3370 -0.3059 -- Virtual -- 0.1650 0.1798 0.2752 0.3253 0.3253 0.3779 0.3779 0.5325 0.9193 0.9988 1.5907 1.5907 1.6142 1.6519 1.6519 1.6538 1.8380 1.8380 1.8425 1.8444 1.8451 1.8461 1.8468 1.8655 1.8655 2.0878 2.7692 2.8236 4.1386 4.1386 4.1862 4.1862 4.2446 4.2501 5.7452 5.7452 5.7453 5.7453 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 5.7456 5.7456 5.7499 5.7574 7.7177 7.7322 7.7322 7.7385 7.7389 7.7395 7.7400 7.7488 7.7488 7.8268 9.1334 9.1677 9.2972 9.2972 9.3182 9.3182 9.3471 9.3604 22.0378 22.1938 -------------------------------------------------------------- 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 -2.7852 XY -0.0000 YY -2.7852 XZ -0.0000 YZ 0.0000 ZZ -2.9585 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 -3.6925 XXXY -0.0000 XXYY -1.2308 XYYY -0.0000 YYYY -3.6925 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -6.6009 XYZZ -0.0000 YYZZ -6.6009 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.3408 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:31:302020ThuDec1715:31:302020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.75\\\@ Total job time: 5.88s(wall), 2.13s(cpu) Thu Dec 17 15:31:30 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************