Including only the electronic bindings energies in the target function yields a much better fit for the energies but causes the gradients to "explode", effectively rendering the optimization functionality of AMC-xTB useless for our target species. Giving higher weight to the gradient norms in the target function makes the optimized structures more similar to the target ωB97X-D/6-31++G(d,p) level of theory, however, we found that it causes problems in the configurational sampling procedure where the decreased accuracy in determining the binding energies causes our configurational sampling to yield high-energy conformers at the DFT level. Overall, we found that including the gradient norms and difference in electronic bindings energies in a 1:1 ratio is the best compromise between the two properties.