xtb 6.7.1 edcfbbe 2025-09-04 2026-03-06T11:32:15.839 GFN2-xTB 0 1 1781.8881000000038 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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 teicoplanin.xyz --opt extreme --cycles 10000 --charge 0 --uhf 1 --alpb water coordinate file teicoplanin.xyz omp threads 1 -407.860780252483 0.179761589551 3.207521313786 -412.352937009412 1.290831982364 -0.056261814287 0.042779715836 -0.328185849562 4.492156756928 0.000000000000 0.000000000000 converged 2026-03-06T11:41:38.255 562.415 562.301 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 8 8 7 7 7 7 7 7 7 7 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 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 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