Geo-ok xyz NOINTER ef Test of optimizing all cartesian coordinates Heat should be -56.993 H 0.0 1 0.0 1 0.0 1 C 1.1 1 0.0 1 0.0 1 F 1.6 1 1.2 1 0.0 1 Cl 1.6 1 -0.8 1 -1.4 1 Br 1.6 1 -1.0 1 1.5 1
Geo-ok xyz NOINTER ef Test of optimizing all cartesian coordinates Heat should be -56.993 H 0.0 1 0.0 1 0.0 1 C 1.1 1 0.0 1 0.0 1 F 1.6 1 1.2 1 0.0 1 Cl 1.6 1 -0.8 1 -1.4 1 Br 1.6 1 -1.0 1 1.5 1