xtb 6.7.1 edcfbbe 2025-09-04 2026-02-11T14:21:22.204 GFN2-xTB 5 1 1062.1027000000022 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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 program call xtb xtbopt.xyz --ohess --charge +5 --uhf 1 coordinate file xtbopt.xyz omp threads 1 -250.501584662904 0.111190808318 0.988020019340 -253.569378224699 1.462372921367 -0.104661065916 0.081132944558 -0.197780776040 3.067793561795 0.000000000000 5.000000000054 converged 2026-02-11T14:32:18.450 656.246 656.139 17 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 1 7 1 7 1 7 1 7 1 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 1062.1027000000022 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