The fragment contribution analysis of some properties, such as charge population, density-of-states (DOS), charge-transfer spectrum (CTS) , and first hyperpolarizability decomposition, was completed by dividing the studied molecules into three fragments, namely the two functional groups and the C18 unit. Gaussian 16(A.03) program package was utilized for all quantum chemistry calculations. Multiwfn 3.8(dev) code was employed to perform electronic structure analyses and plot CTS based on the output files and checkpoint files of Gaussian. The hole and electron isosurfaces, the unit sphere representations of the first hyperpolarizability, and the local contribution isosurfaces of the first hyperpolarizability were rendered by means of VMD software based on the cube files exported from Multiwfn.