All quantum chemistry calculations were carried out by Gaussian 16 (A.03) program package, except for high-level single-point energy calculations performed using ORCA 4.2.1. High order symmetry-adapted perturbation theory (SAPT) analysis by SAPT2+(3)δMP2 method in conjunction with def2-TZVP basis set for gaining deeper insight into the interaction energy was accomplished in PSI4 1.3.2 code. The analyses of electronic wavefunction and the presentation of CTS were finished by Multiwfn 3.8(dev) code. The isosurface maps of molecular orbitals (MOs), hole and electron, and (hyper)polarizability density, as well as the unit sphere representation of (hyper)polarizability were all rendered by using Visual Molecular Dynamics (VMD) software based on the related files exported by Multiwfn.