The metrics introduced in Section 2 .2 have been implemented in a locally-modified version of the Q-Chem program. Invariant metrics (Section 2 .3) were evaluated using Q-Chem's implementation of the analysis tools contained in the TheoDORE package. Orbital isosurface plots were rendered using IQmol and VMD, using isoprobability contour values computed with the OpenCubMan program. Coordinates for all of the systems examined herein are supplied in the Supporting Information.