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.本数据集包含用于测试我们的CD-CCSD梯度实现的全部初始几何结构与优化后几何结构，所有几何结构的单位均为埃（Angstrom）。其中，蒄（coronene）与六苯并蒄（hexabenzocoronene）的初始几何结构采用Z矩阵格式（Z-matrix）存储，偶氮苯（azobenzene）的初始几何结构采用XYZ格式（xyz）存储；蒄与六苯并蒄的优化后几何结构同样采用Z矩阵格式存储。