Supplementary Material: A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry

This dataset includes all initial geometries (in the Z-matrix format for the geometry optimizations of coronene and hexabenzocoronene; in the xyz format for azobenzene) and optimized geometries (also in the Z-matrix format, for coronene and hexabenzocoronene) in Angstrom used to test our CD-CCSD gradient implementation.