Changes: Add test for QM/MM transition state optimization Improve automatic mode selection by introducing a mode score considering a weighted sum of the contributions of the relevant atoms and the wavenumber of the mode. Add the option to export the selected mode of a transition state optimization. Enable thermochemistry calculations for single atoms The one-electron integrals may be written to file through a dedicated integral evaluation task Separated energy and gradient contributions in QM/MM can be requested with the keyword "require_partial_energies", and "require_partial_gradients" in the single-point task.