xtb 6.7.1 edcfbbe 2025-09-04 2026-02-06T14:08:28.894 GFN2-xTB -3 1 1518.8687000000032 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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 kExp 1.500000 1.000000 rExp 1.000000 alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 Solvent water Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.0200E+01 Reference state gsolv [1 M gas/solution] Free energy shift 1.0808E-03 Eh 6.7819E-01 kcal/mol Temperature 2.9815E+02 K Density 1.0000E+00 kg/L Solvent mass 1.8000E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.4744E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction true Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom Solvation model ALPB program call xtb xtbhess1.xyz --opt extreme --cycles 50000 --charge -3 --uhf 1 --alpb water coordinate file xtbhess1.xyz omp threads 1 -361.096887005978 0.146723351590 2.370188709805 -365.171934507913 1.543305865136 -0.056764651302 0.075248837181 -0.309594989672 4.075047501935 0.000000000000 -3.000000000000 converged 2026-02-06T14:09:38.356 69.462 69.244 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 1 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1518.8687000000032 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