Running Job 1 of 1 h2_3.00.inp qchem h2_3.00.inp_574.0 /mnt/beegfs/tmpdir/qchem574/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.00.inp_574.0 /mnt/beegfs/tmpdir/qchem574/ 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 Fri Jan 22 16:16:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem574// 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 3.00 $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 = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.5000000000 2 H 0.0000000000 0.0000000000 1.5000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17639240 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) 3.000000 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 0.1021542993 7.14e-04 2 -0.9861971453 2.50e-03 3 -0.9854389308 2.56e-03 4 -1.0028159353 4.67e-04 5 -1.0037173681 2.67e-05 6 -1.0037205232 1.62e-07 7 -1.0037205233 7.69e-08 8 -1.0037205233 2.21e-09 9 -1.0037205233 3.17e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.21s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0037205233 Total energy in the final basis set = -1.0037205233 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 20 0.018712 0.001909 2 0 20 0.000240 0.000023 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.0986 Total energy for state 1: -0.74285010 au : 0.1202 S( 1) --> S( 2) amplitude = 0.3551 alpha S( 2) --> S( 1) amplitude = 0.9296 alpha Excited state 2: excitation energy (eV) = 7.4346 Total energy for state 2: -0.73050430 au : 1.8350 S( 1) --> S( 1) amplitude = 0.8200 alpha S( 2) --> S( 2) amplitude = 0.5617 alpha Excited state 3: excitation energy (eV) = 9.1873 Total energy for state 3: -0.66609409 au : 0.2421 S( 1) --> S( 1) amplitude = -0.5681 alpha S( 2) --> S( 2) amplitude = 0.8217 alpha Excited state 4: excitation energy (eV) = 9.5436 Total energy for state 4: -0.65299884 au : 0.1686 S( 1) --> S( 2) amplitude = 0.9290 alpha S( 2) --> S( 1) amplitude = -0.3623 alpha Excited state 5: excitation energy (eV) = 16.0957 Total energy for state 5: -0.41221425 au : 0.8976 S( 1) --> V( 2) amplitude = -0.5223 alpha S( 2) --> V( 1) amplitude = 0.8437 alpha Excited state 6: excitation energy (eV) = 16.1336 Total energy for state 6: -0.41082202 au : 1.0916 S( 1) --> V( 1) amplitude = -0.5763 alpha S( 2) --> V( 2) amplitude = 0.8082 alpha Excited state 7: excitation energy (eV) = 17.6378 Total energy for state 7: -0.35554477 au : 0.8372 S( 1) --> V( 1) amplitude = 0.8116 alpha S( 2) --> V( 2) amplitude = 0.5804 alpha Excited state 8: excitation energy (eV) = 17.6743 Total energy for state 8: -0.35420231 au : 0.8374 S( 1) --> V( 2) amplitude = 0.8451 alpha S( 2) --> V( 1) amplitude = 0.5260 alpha Excited state 9: excitation energy (eV) = 19.3529 Total energy for state 9: -0.29251390 au : 0.9998 S( 2) --> V( 3) amplitude = 0.9913 alpha Excited state 10: excitation energy (eV) = 19.9025 Total energy for state 10: -0.27231679 au : 1.0001 S( 1) --> V( 3) amplitude = 0.9916 alpha Excited state 11: excitation energy (eV) = 20.7914 Total energy for state 11: -0.23965155 au : 1.0000 S( 1) --> V( 6) amplitude = -0.3557 alpha S( 2) --> V( 4) amplitude = 0.9345 alpha Excited state 12: excitation energy (eV) = 20.7914 Total energy for state 12: -0.23965155 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3557 alpha S( 2) --> V( 5) amplitude = 0.9345 alpha Excited state 13: excitation energy (eV) = 21.1199 Total energy for state 13: -0.22757958 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8053 alpha S( 2) --> V( 6) amplitude = -0.5926 alpha Excited state 14: excitation energy (eV) = 21.1199 Total energy for state 14: -0.22757958 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8053 alpha S( 2) --> V( 7) amplitude = 0.5926 alpha Excited state 15: excitation energy (eV) = 22.6369 Total energy for state 15: -0.17182885 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5927 alpha S( 2) --> V( 6) amplitude = 0.8054 alpha Excited state 16: excitation energy (eV) = 22.6369 Total energy for state 16: -0.17182885 au : 1.0000 S( 1) --> V( 5) amplitude = -0.5927 alpha S( 2) --> V( 7) amplitude = 0.8054 alpha Excited state 17: excitation energy (eV) = 22.9698 Total energy for state 17: -0.15959624 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9345 alpha S( 2) --> V( 4) amplitude = 0.3558 alpha Excited state 18: excitation energy (eV) = 22.9698 Total energy for state 18: -0.15959624 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9345 alpha S( 2) --> V( 5) amplitude = -0.3558 alpha Excited state 19: excitation energy (eV) = 25.7648 Total energy for state 19: -0.05688209 au : 0.9993 S( 2) --> V( 8) amplitude = 0.9934 alpha Excited state 20: excitation energy (eV) = 26.3397 Total energy for state 20: -0.03575466 au : 0.9988 S( 1) --> V( 8) amplitude = 0.9952 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.71s System time 0.00s Wall time 0.91s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3324 -0.3110 -- Virtual -- 0.1597 0.1808 0.2819 0.3346 0.3346 0.3676 0.3676 0.4917 0.9359 0.9849 1.5643 1.5988 1.5988 1.6477 1.6477 1.7090 1.8436 1.8436 1.8451 1.8455 1.8459 1.8462 1.8486 1.8508 1.8508 1.9736 2.7495 2.8227 4.1380 4.1380 4.1576 4.1825 4.1825 4.2959 5.7453 5.7453 5.7453 5.7453 5.7455 5.7455 5.7455 5.7455 5.7456 5.7456 5.7456 5.7456 5.7462 5.7479 7.7323 7.7373 7.7373 7.7386 7.7388 7.7391 7.7394 7.7414 7.7414 7.7672 9.1203 9.1697 9.2956 9.2956 9.3145 9.3168 9.3168 9.3658 21.8443 22.2828 -------------------------------------------------------------- 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 -2.7945 XY 0.0000 YY -2.7945 XZ -0.0000 YZ -0.0000 ZZ -2.8981 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 -3.7164 XXXY 0.0000 XXYY -1.2388 XYYY 0.0000 YYYY -3.7164 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -7.5885 XYZZ 0.0000 YYZZ -7.5885 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -42.1274 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:542021FriJan2216:16:542021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3\\\@ Total job time: 2.52s(wall), 2.03s(cpu) Fri Jan 22 16:16:54 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************