The SG-3 quadrature grid is used to integrate the SCF constraint equations as well as Eq. . As a technical aside, we note that the atomic size adjustments mentioned above are crucial in order to obtain results that are even remotely sensible, when Becke partition is used to implement the charge constraint. However, the original implementation of the charge-constrained SCF procedure in the Q-Chem program did not include these corrections , for reasons that are unclear because the same algorithm with these size adjustments was implemented in the NWChem program, by the same authors at around the same time . Atomic size corrections were later added to Q-Chem's version of Becke partition for the purpose of SAPT-based CT analysis . Absent these corrections, the Voronoi cell boundaries are placed at midpoints of the internuclear vectors, which affords unreasonable results in cases where neighboring atoms have very different size. This includes covalent bonds to hydrogen, where the midpoint definition causes too much density to be assigned to the smaller hydrogen atom, often leading to a negative charge assigned to hydrogen . In the present work, neglecting the atomic size corrections leads to a significant fraction of the iodide's charge being assigned to first-shell water molecules, resulting in completely unrealistic CT energies whose magnitudes exceed the total SAPT0 induction energy. In our view, constrained DFT based on Becke partition should probably never be used without the atomic size corrections.