xtb 6.7.1 edcfbbe 2025-09-04 2026-01-30T14:07:21.821 GFN2-xTB 2 1 2228.2172000000014 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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 +2 --uhf 1 coordinate file xtbopt.xyz omp threads 1 -514.546746633868 0.121956662475 0.576227756461 -520.770537936395 1.261230227390 -0.042402347036 0.125671383870 -0.418617697154 6.223791302527 0.000000000000 2.000000000530 converged 2026-01-30T14:56:42.870 2961.049 2960.513 17 17 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 8 8 8 8 8 7 7 1 7 7 7 7 7 7 7 1 7 7 7 7 7 7 7 7 6 1 1 7 7 6 7 1 1 7 7 7 7 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 6 6 6 6 6 6 7 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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