xtb 6.7.1 edcfbbe 2025-09-04 2026-02-09T16:40:41.954 GFN2-xTB 5 1 1104.6986000000013 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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 converged 2026-02-09T16:48:15.147 453.193 453.114 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 1 1 7 6 6 6 8 6 8 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 7 8 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 1 1 1 1 1 1 1 1 1 7 6 6 6 8 6 8 1 1 1 1 1 1 1 1104.6986000000013 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