Values of HWHM(ζ) make it easy to understand the radial extent of each n-aug-cc-pVTZ basis set. The one that we use (n = 5) includes s functions extending out to HWHM ≈ 87 bohr or 46 Å. The use of functions this diffuse can lead to numerical linear dependency problems if thresholds are set too loose. We convergence the initial ground-state SCF calculation using an energy threshold of 10 -9 Ha and integral thresholds are set to 10 -12 a.u. for all Fock builds.