xtb 6.7.1 edcfbbe 2025-09-04 2026-02-09T17:24:40.339 GFN2-xTB 3 1 918.5501000000015 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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 +3 --uhf 1 coordinate file xtbopt.xyz omp threads 1 -222.578832673084 0.123197815739 1.128029046975 -225.195259886858 0.925468942965 -0.047764504695 0.068201641555 -0.169626922122 2.616427213774 0.000000000000 3.000000000007 converged 2026-02-09T17:28:44.913 244.574 244.257 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 1 7 1 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 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 1 918.5501000000015 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