Running Job 1 of 1 h2_1.95.inp qchem h2_1.95.inp_45633.0 /mnt/beegfs/tmpdir/qchem45633/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.95.inp_45633.0 /mnt/beegfs/tmpdir/qchem45633/ 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 16:15:44 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45633// 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 1.95 $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 -0.9750000000 2 H 0.0000000000 0.0000000000 0.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.27137293 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) 1.950000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.46E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000020 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 0.1889060964 8.08e-04 2 -0.9661522563 2.74e-03 3 -0.9656410616 2.77e-03 4 -0.9892481105 8.00e-04 5 -0.9923314448 4.07e-05 6 -0.9923405085 3.86e-07 7 -0.9923405094 1.07e-07 8 -0.9923405095 5.99e-09 9 -0.9923405095 7.09e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.36s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9923405095 Total energy in the final basis set = -0.9923405095 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 0.021839 0.001770 2 0 20 0.000353 0.000072 3 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 5.5687 Total energy for state 1: -0.78769343 au : 0.1007 S( 2) --> S( 1) amplitude = 0.9897 alpha Excited state 2: excitation energy (eV) = 7.6828 Total energy for state 2: -0.71000281 au : 1.8852 S( 1) --> S( 1) amplitude = 0.7336 alpha S( 2) --> S( 2) amplitude = -0.6681 alpha Excited state 3: excitation energy (eV) = 9.0245 Total energy for state 3: -0.66069494 au : 0.1841 S( 1) --> S( 1) amplitude = 0.6731 alpha S( 2) --> S( 2) amplitude = 0.7384 alpha Excited state 4: excitation energy (eV) = 11.2249 Total energy for state 4: -0.57983405 au : 0.1932 S( 1) --> S( 2) amplitude = 0.9854 alpha Excited state 5: excitation energy (eV) = 14.4434 Total energy for state 5: -0.46155692 au : 0.9129 S( 2) --> V( 1) amplitude = 0.9857 alpha Excited state 6: excitation energy (eV) = 15.6456 Total energy for state 6: -0.41737497 au : 1.0374 S( 1) --> V( 1) amplitude = 0.3347 alpha S( 2) --> V( 2) amplitude = 0.9339 alpha Excited state 7: excitation energy (eV) = 17.3701 Total energy for state 7: -0.35400186 au : 0.9048 S( 1) --> V( 1) amplitude = 0.9387 alpha S( 2) --> V( 2) amplitude = -0.3402 alpha Excited state 8: excitation energy (eV) = 18.4962 Total energy for state 8: -0.31261928 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9969 alpha Excited state 9: excitation energy (eV) = 18.4962 Total energy for state 9: -0.31261928 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9969 alpha Excited state 10: excitation energy (eV) = 18.6231 Total energy for state 10: -0.30795318 au : 0.8270 S( 1) --> V( 2) amplitude = 0.9831 alpha Excited state 11: excitation energy (eV) = 20.6550 Total energy for state 11: -0.23328501 au : 0.9884 S( 2) --> V( 5) amplitude = 0.9946 alpha Excited state 12: excitation energy (eV) = 21.0101 Total energy for state 12: -0.22023532 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9524 alpha S( 2) --> V( 7) amplitude = -0.3044 alpha Excited state 13: excitation energy (eV) = 21.0101 Total energy for state 13: -0.22023532 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9524 alpha S( 2) --> V( 6) amplitude = 0.3044 alpha Excited state 14: excitation energy (eV) = 22.8788 Total energy for state 14: -0.15155886 au : 1.0000 S( 1) --> V( 4) amplitude = 0.3045 alpha S( 2) --> V( 7) amplitude = 0.9524 alpha Excited state 15: excitation energy (eV) = 22.8788 Total energy for state 15: -0.15155886 au : 1.0000 S( 1) --> V( 3) amplitude = -0.3045 alpha S( 2) --> V( 6) amplitude = 0.9524 alpha Excited state 16: excitation energy (eV) = 23.3141 Total energy for state 16: -0.13556389 au : 0.9936 S( 1) --> V( 5) amplitude = 0.9957 alpha Excited state 17: excitation energy (eV) = 25.4561 Total energy for state 17: -0.05684700 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9968 alpha Excited state 18: excitation energy (eV) = 25.4561 Total energy for state 18: -0.05684700 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9968 alpha Excited state 19: excitation energy (eV) = 29.6057 Total energy for state 19: 0.09564818 au : 1.0001 S( 2) --> V( 8) amplitude = 0.9962 alpha Excited state 20: excitation energy (eV) = 32.3200 Total energy for state 20: 0.19539776 au : 0.9995 S( 1) --> V( 8) amplitude = 0.9979 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.83s System time 0.00s Wall time 1.00s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3706 -0.2705 -- Virtual -- 0.1592 0.1808 0.2879 0.2879 0.3379 0.4321 0.4321 0.6799 0.9509 1.0119 1.4150 1.6052 1.6052 1.6517 1.6517 1.6786 1.6786 1.7961 1.8089 1.8090 1.8781 1.8781 1.9529 2.1263 2.1263 2.7244 2.7582 2.8274 4.0831 4.1143 4.1143 4.2254 4.2254 4.4732 5.6668 5.6668 5.7083 5.7267 5.7268 5.7424 5.7424 5.7443 5.7443 5.7581 5.7582 5.8439 5.8439 6.1116 7.6410 7.6410 7.7147 7.7150 7.7631 7.7634 7.7843 7.9491 7.9491 8.5256 9.1117 9.1930 9.2828 9.2828 9.3414 9.3414 9.4273 9.5426 22.0030 22.6917 -------------------------------------------------------------- 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 -2.7100 XY 0.0000 YY -2.7100 XZ 0.0000 YZ -0.0000 ZZ -3.4161 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 -3.5019 XXXY 0.0000 XXYY -1.1673 XYYY 0.0000 YYYY -3.5019 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.1511 XYZZ 0.0000 YYZZ -4.1511 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.2631 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:462021FriJan2216:15:462021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.95\\\@ Total job time: 2.69s(wall), 2.30s(cpu) Fri Jan 22 16:15:46 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************