*********************************************** * Molecular Geometry and Rotational Constants * *********************************************** * Created: 9 Dec 2002 By: Justin Turney * *********************************************** INPUT FOR D2H-SYMMETRY C2H4 DZ BASIS SET Number of Atoms = 6 SCF Energy = -78.011993 Atomic Coordinates: 1 2 3 1 -1.2602962 0.0000000 0.0000000 2 1.2602962 0.0000000 0.0000000 3 -2.3303913 -1.7258025 0.0000000 4 2.3303913 -1.7258025 0.0000000 5 -2.3303913 1.7258025 0.0000000 6 2.3303913 1.7258025 0.0000000 All Possible Interatomic Distances: 1 2 3 4 5 6 1 0.0000000 2.5205925 2.0306397 3.9838964 2.0306397 3.9838964 2 2.5205925 0.0000000 3.9838964 2.0306397 3.9838964 2.0306397 3 2.0306397 3.9838964 0.0000000 4.6607825 3.4516049 5.7996957 4 3.9838964 2.0306397 4.6607825 0.0000000 5.7996957 3.4516049 5 2.0306397 3.9838964 3.4516049 5.7996957 0.0000000 4.6607825 6 3.9838964 2.0306397 5.7996957 3.4516049 4.6607825 0.0000000 All Possible Bond Angles (in degrees): 1-2-3 = 32.52828 1-2-4 = 32.52828 1-2-5 = 32.52828 1-2-6 = 32.52828 1-3-2 = 25.67047 1-3-4 = 25.67047 1-3-5 = 31.80125 1-3-6 = 10.85182 1-4-2 = 121.80125 1-4-3 = 58.19875 1-4-5 = 21.67646 1-4-6 = 64.32953 1-5-2 = 25.67047 1-5-3 = 31.80125 1-5-4 = 10.85182 1-5-6 = 25.67047 1-6-2 = 121.80125 1-6-3 = 21.67646 1-6-4 = 64.32953 1-6-5 = 58.19875 2-1-3 = 32.52828 2-1-4 = 32.52828 2-1-5 = 32.52828 2-1-6 = 32.52828 2-3-1 = 121.80125 2-3-4 = 58.19875 2-3-5 = 64.32953 2-3-6 = 21.67646 2-4-1 = 25.67047 2-4-3 = 25.67047 2-4-5 = 10.85182 2-4-6 = 31.80125 2-5-1 = 121.80125 2-5-3 = 64.32953 2-5-4 = 21.67646 2-5-6 = 58.19875 2-6-1 = 25.67047 2-6-3 = 10.85182 2-6-4 = 31.80125 2-6-5 = 25.67047 3-1-2 = 25.67047 3-1-4 = 25.67047 3-1-5 = 31.80125 3-1-6 = 10.85182 3-2-1 = 121.80125 3-2-4 = 58.19875 3-2-5 = 64.32953 3-2-6 = 21.67646 3-4-1 = 96.13078 3-4-2 = 96.13078 3-4-5 = 53.47771 3-4-6 = 53.47771 3-5-1 = 116.39750 3-5-2 = 51.34094 3-5-4 = 36.52229 3-5-6 = 36.52229 3-6-1 = 147.47172 3-6-2 = 147.47172 3-6-4 = 90.00000 3-6-5 = 90.00000 4-1-2 = 121.80125 4-1-3 = 58.19875 4-1-5 = 21.67646 4-1-6 = 64.32953 4-2-1 = 25.67047 4-2-3 = 25.67047 4-2-5 = 10.85182 4-2-6 = 31.80125 4-3-1 = 96.13078 4-3-2 = 96.13078 4-3-5 = 53.47771 4-3-6 = 53.47771 4-5-1 = 147.47172 4-5-2 = 147.47172 4-5-3 = 90.00000 4-5-6 = 90.00000 4-6-1 = 51.34094 4-6-2 = 116.39750 4-6-3 = 36.52229 4-6-5 = 36.52229 5-1-2 = 25.67047 5-1-3 = 31.80125 5-1-4 = 10.85182 5-1-6 = 25.67047 5-2-1 = 121.80125 5-2-3 = 64.32953 5-2-4 = 21.67646 5-2-6 = 58.19875 5-3-1 = 116.39750 5-3-2 = 51.34094 5-3-4 = 36.52229 5-3-6 = 36.52229 5-4-1 = 147.47172 5-4-2 = 147.47172 5-4-3 = 90.00000 5-4-6 = 90.00000 5-6-1 = 96.13078 5-6-2 = 96.13078 5-6-3 = 53.47771 5-6-4 = 53.47771 6-1-2 = 121.80125 6-1-3 = 21.67646 6-1-4 = 64.32953 6-1-5 = 58.19875 6-2-1 = 25.67047 6-2-3 = 10.85182 6-2-4 = 31.80125 6-2-5 = 25.67047 6-3-1 = 147.47172 6-3-2 = 147.47172 6-3-4 = 90.00000 6-3-5 = 90.00000 6-4-1 = 51.34094 6-4-2 = 116.39750 6-4-3 = 36.52229 6-4-5 = 36.52229 6-5-1 = 96.13078 6-5-2 = 96.13078 6-5-3 = 53.47771 6-5-4 = 53.47771 All Possible Out of Plane Angles (in degrees): 1-2-3-4 = 0.00000 1-2-3-5 = 0.00000 1-2-3-6 = 0.00000 1-2-4-3 = 0.00000 1-2-4-5 = 0.00000 1-2-4-6 = 0.00000 1-2-5-3 = 0.00000 1-2-5-4 = 0.00000 1-2-5-6 = 0.00000 1-2-6-3 = 0.00000 1-2-6-4 = 0.00000 1-2-6-5 = 0.00000 1-3-2-4 = 0.00000 1-3-2-5 = 0.00000 1-3-2-6 = 0.00000 1-3-4-2 = 0.00000 1-3-4-5 = 0.00000 1-3-4-6 = 0.00000 1-3-5-2 = 0.00000 1-3-5-4 = 0.00000 1-3-5-6 = 0.00000 1-3-6-2 = 0.00000 1-3-6-4 = 0.00000 1-3-6-5 = 0.00000 1-4-2-3 = 0.00000 1-4-2-5 = 0.00000 1-4-2-6 = 0.00000 1-4-3-2 = 0.00000 1-4-3-5 = 0.00000 1-4-3-6 = 0.00000 1-4-5-2 = 0.00000 1-4-5-3 = 0.00000 1-4-5-6 = 0.00000 1-4-6-2 = 0.00000 1-4-6-3 = 0.00000 1-4-6-5 = 0.00000 1-5-2-3 = 0.00000 1-5-2-4 = 0.00000 1-5-2-6 = 0.00000 1-5-3-2 = 0.00000 1-5-3-4 = 0.00000 1-5-3-6 = 0.00000 1-5-4-2 = 0.00000 1-5-4-3 = 0.00000 1-5-4-6 = 0.00000 1-5-6-2 = 0.00000 1-5-6-3 = 0.00000 1-5-6-4 = 0.00000 1-6-2-3 = 0.00000 1-6-2-4 = 0.00000 1-6-2-5 = 0.00000 1-6-3-2 = 0.00000 1-6-3-4 = 0.00000 1-6-3-5 = 0.00000 1-6-4-2 = 0.00000 1-6-4-3 = 0.00000 1-6-4-5 = 0.00000 1-6-5-2 = 0.00000 1-6-5-3 = 0.00000 1-6-5-4 = 0.00000 2-1-3-4 = 0.00000 2-1-3-5 = 0.00000 2-1-3-6 = 0.00000 2-1-4-3 = 0.00000 2-1-4-5 = 0.00000 2-1-4-6 = 0.00000 2-1-5-3 = 0.00000 2-1-5-4 = 0.00000 2-1-5-6 = 0.00000 2-1-6-3 = 0.00000 2-1-6-4 = 0.00000 2-1-6-5 = 0.00000 2-3-1-4 = 0.00000 2-3-1-5 = 0.00000 2-3-1-6 = 0.00000 2-3-4-1 = 0.00000 2-3-4-5 = 0.00000 2-3-4-6 = 0.00000 2-3-5-1 = 0.00000 2-3-5-4 = 0.00000 2-3-5-6 = 0.00000 2-3-6-1 = 0.00000 2-3-6-4 = 0.00000 2-3-6-5 = 0.00000 2-4-1-3 = 0.00000 2-4-1-5 = 0.00000 2-4-1-6 = 0.00000 2-4-3-1 = 0.00000 2-4-3-5 = 0.00000 2-4-3-6 = 0.00000 2-4-5-1 = 0.00000 2-4-5-3 = 0.00000 2-4-5-6 = 0.00000 2-4-6-1 = 0.00000 2-4-6-3 = 0.00000 2-4-6-5 = 0.00000 2-5-1-3 = 0.00000 2-5-1-4 = 0.00000 2-5-1-6 = 0.00000 2-5-3-1 = 0.00000 2-5-3-4 = 0.00000 2-5-3-6 = 0.00000 2-5-4-1 = 0.00000 2-5-4-3 = 0.00000 2-5-4-6 = 0.00000 2-5-6-1 = 0.00000 2-5-6-3 = 0.00000 2-5-6-4 = 0.00000 2-6-1-3 = 0.00000 2-6-1-4 = 0.00000 2-6-1-5 = 0.00000 2-6-3-1 = 0.00000 2-6-3-4 = 0.00000 2-6-3-5 = 0.00000 2-6-4-1 = 0.00000 2-6-4-3 = 0.00000 2-6-4-5 = 0.00000 2-6-5-1 = 0.00000 2-6-5-3 = 0.00000 2-6-5-4 = 0.00000 3-1-2-4 = 0.00000 3-1-2-5 = 0.00000 3-1-2-6 = 0.00000 3-1-4-2 = 0.00000 3-1-4-5 = 0.00000 3-1-4-6 = 0.00000 3-1-5-2 = 0.00000 3-1-5-4 = 0.00000 3-1-5-6 = 0.00000 3-1-6-2 = 0.00000 3-1-6-4 = 0.00000 3-1-6-5 = 0.00000 3-2-1-4 = 0.00000 3-2-1-5 = 0.00000 3-2-1-6 = 0.00000 3-2-4-1 = 0.00000 3-2-4-5 = 0.00000 3-2-4-6 = 0.00000 3-2-5-1 = 0.00000 3-2-5-4 = 0.00000 3-2-5-6 = 0.00000 3-2-6-1 = 0.00000 3-2-6-4 = 0.00000 3-2-6-5 = 0.00000 3-4-1-2 = 0.00000 3-4-1-5 = 0.00000 3-4-1-6 = 0.00000 3-4-2-1 = 0.00000 3-4-2-5 = 0.00000 3-4-2-6 = 0.00000 3-4-5-1 = 0.00000 3-4-5-2 = 0.00000 3-4-5-6 = 0.00000 3-4-6-1 = 0.00000 3-4-6-2 = 0.00000 3-4-6-5 = 0.00000 3-5-1-2 = 0.00000 3-5-1-4 = 0.00000 3-5-1-6 = 0.00000 3-5-2-1 = 0.00000 3-5-2-4 = 0.00000 3-5-2-6 = 0.00000 3-5-4-1 = 0.00000 3-5-4-2 = 0.00000 3-5-4-6 = 0.00000 3-5-6-1 = 0.00000 3-5-6-2 = 0.00000 3-5-6-4 = 0.00000 3-6-1-2 = 0.00000 3-6-1-4 = 0.00000 3-6-1-5 = 0.00000 3-6-2-1 = 0.00000 3-6-2-4 = 0.00000 3-6-2-5 = 0.00000 3-6-4-1 = 0.00000 3-6-4-2 = 0.00000 3-6-4-5 = 0.00000 3-6-5-1 = 0.00000 3-6-5-2 = 0.00000 3-6-5-4 = 0.00000 4-1-2-3 = 0.00000 4-1-2-5 = 0.00000 4-1-2-6 = 0.00000 4-1-3-2 = 0.00000 4-1-3-5 = 0.00000 4-1-3-6 = 0.00000 4-1-5-2 = 0.00000 4-1-5-3 = 0.00000 4-1-5-6 = 0.00000 4-1-6-2 = 0.00000 4-1-6-3 = 0.00000 4-1-6-5 = 0.00000 4-2-1-3 = 0.00000 4-2-1-5 = 0.00000 4-2-1-6 = 0.00000 4-2-3-1 = 0.00000 4-2-3-5 = 0.00000 4-2-3-6 = 0.00000 4-2-5-1 = 0.00000 4-2-5-3 = 0.00000 4-2-5-6 = 0.00000 4-2-6-1 = 0.00000 4-2-6-3 = 0.00000 4-2-6-5 = 0.00000 4-3-1-2 = 0.00000 4-3-1-5 = 0.00000 4-3-1-6 = 0.00000 4-3-2-1 = 0.00000 4-3-2-5 = 0.00000 4-3-2-6 = 0.00000 4-3-5-1 = 0.00000 4-3-5-2 = 0.00000 4-3-5-6 = 0.00000 4-3-6-1 = 0.00000 4-3-6-2 = 0.00000 4-3-6-5 = 0.00000 4-5-1-2 = 0.00000 4-5-1-3 = 0.00000 4-5-1-6 = 0.00000 4-5-2-1 = 0.00000 4-5-2-3 = 0.00000 4-5-2-6 = 0.00000 4-5-3-1 = 0.00000 4-5-3-2 = 0.00000 4-5-3-6 = 0.00000 4-5-6-1 = 0.00000 4-5-6-2 = 0.00000 4-5-6-3 = 0.00000 4-6-1-2 = 0.00000 4-6-1-3 = 0.00000 4-6-1-5 = 0.00000 4-6-2-1 = 0.00000 4-6-2-3 = 0.00000 4-6-2-5 = 0.00000 4-6-3-1 = 0.00000 4-6-3-2 = 0.00000 4-6-3-5 = 0.00000 4-6-5-1 = 0.00000 4-6-5-2 = 0.00000 4-6-5-3 = 0.00000 5-1-2-3 = 0.00000 5-1-2-4 = 0.00000 5-1-2-6 = 0.00000 5-1-3-2 = 0.00000 5-1-3-4 = 0.00000 5-1-3-6 = 0.00000 5-1-4-2 = 0.00000 5-1-4-3 = 0.00000 5-1-4-6 = 0.00000 5-1-6-2 = 0.00000 5-1-6-3 = 0.00000 5-1-6-4 = 0.00000 5-2-1-3 = 0.00000 5-2-1-4 = 0.00000 5-2-1-6 = 0.00000 5-2-3-1 = 0.00000 5-2-3-4 = 0.00000 5-2-3-6 = 0.00000 5-2-4-1 = 0.00000 5-2-4-3 = 0.00000 5-2-4-6 = 0.00000 5-2-6-1 = 0.00000 5-2-6-3 = 0.00000 5-2-6-4 = 0.00000 5-3-1-2 = 0.00000 5-3-1-4 = 0.00000 5-3-1-6 = 0.00000 5-3-2-1 = 0.00000 5-3-2-4 = 0.00000 5-3-2-6 = 0.00000 5-3-4-1 = 0.00000 5-3-4-2 = 0.00000 5-3-4-6 = 0.00000 5-3-6-1 = 0.00000 5-3-6-2 = 0.00000 5-3-6-4 = 0.00000 5-4-1-2 = 0.00000 5-4-1-3 = 0.00000 5-4-1-6 = 0.00000 5-4-2-1 = 0.00000 5-4-2-3 = 0.00000 5-4-2-6 = 0.00000 5-4-3-1 = 0.00000 5-4-3-2 = 0.00000 5-4-3-6 = 0.00000 5-4-6-1 = 0.00000 5-4-6-2 = 0.00000 5-4-6-3 = 0.00000 5-6-1-2 = 0.00000 5-6-1-3 = 0.00000 5-6-1-4 = 0.00000 5-6-2-1 = 0.00000 5-6-2-3 = 0.00000 5-6-2-4 = 0.00000 5-6-3-1 = 0.00000 5-6-3-2 = 0.00000 5-6-3-4 = 0.00000 5-6-4-1 = 0.00000 5-6-4-2 = 0.00000 5-6-4-3 = 0.00000 6-1-2-3 = 0.00000 6-1-2-4 = 0.00000 6-1-2-5 = 0.00000 6-1-3-2 = 0.00000 6-1-3-4 = 0.00000 6-1-3-5 = 0.00000 6-1-4-2 = 0.00000 6-1-4-3 = 0.00000 6-1-4-5 = 0.00000 6-1-5-2 = 0.00000 6-1-5-3 = 0.00000 6-1-5-4 = 0.00000 6-2-1-3 = 0.00000 6-2-1-4 = 0.00000 6-2-1-5 = 0.00000 6-2-3-1 = 0.00000 6-2-3-4 = 0.00000 6-2-3-5 = 0.00000 6-2-4-1 = 0.00000 6-2-4-3 = 0.00000 6-2-4-5 = 0.00000 6-2-5-1 = 0.00000 6-2-5-3 = 0.00000 6-2-5-4 = 0.00000 6-3-1-2 = 0.00000 6-3-1-4 = 0.00000 6-3-1-5 = 0.00000 6-3-2-1 = 0.00000 6-3-2-4 = 0.00000 6-3-2-5 = 0.00000 6-3-4-1 = 0.00000 6-3-4-2 = 0.00000 6-3-4-5 = 0.00000 6-3-5-1 = 0.00000 6-3-5-2 = 0.00000 6-3-5-4 = 0.00000 6-4-1-2 = 0.00000 6-4-1-3 = 0.00000 6-4-1-5 = 0.00000 6-4-2-1 = 0.00000 6-4-2-3 = 0.00000 6-4-2-5 = 0.00000 6-4-3-1 = 0.00000 6-4-3-2 = 0.00000 6-4-3-5 = 0.00000 6-4-5-1 = 0.00000 6-4-5-2 = 0.00000 6-4-5-3 = 0.00000 6-5-1-2 = 0.00000 6-5-1-3 = 0.00000 6-5-1-4 = 0.00000 6-5-2-1 = 0.00000 6-5-2-3 = 0.00000 6-5-2-4 = 0.00000 6-5-3-1 = 0.00000 6-5-3-2 = 0.00000 6-5-3-4 = 0.00000 6-5-4-1 = 0.00000 6-5-4-2 = 0.00000 6-5-4-3 = 0.00000 All Possible Torsional Angles (in degrees): 1-2-3-4 = 180.00000 1-2-3-5 = 0.00000 1-2-3-6 = 85.32191 1-2-4-3 = 43.75546 1-2-4-5 = 71.70460 1-2-4-6 = 116.60682 1-2-5-3 = 0.00000 1-2-5-4 = 85.32191 1-2-5-6 = 180.00000 1-2-6-3 = 71.70460 1-2-6-4 = 116.60682 1-2-6-5 = 43.75546 1-3-2-4 = 122.31953 1-3-2-5 = 65.17236 1-3-2-6 = 73.19363 1-3-4-2 = 0.00000 1-3-4-5 = 59.61589 1-3-4-6 = 0.00000 1-3-5-2 = 61.64311 1-3-5-4 = 64.94488 1-3-5-6 = 58.19875 1-3-6-2 = 97.84134 1-3-6-4 = 107.26737 1-3-6-5 = 77.30141 1-4-2-3 = 57.68047 1-4-2-5 = 73.19363 1-4-2-6 = 118.79314 1-4-3-2 = 0.00000 1-4-3-5 = 0.00000 1-4-3-6 = 75.05987 1-4-5-2 = 92.03130 1-4-5-3 = 81.29783 1-4-5-6 = 96.43327 1-4-6-2 = 61.64311 1-4-6-3 = 43.58870 1-4-6-5 = 0.00000 1-5-2-3 = 65.17236 1-5-2-4 = 73.19363 1-5-2-6 = 122.31953 1-5-3-2 = 61.64311 1-5-3-4 = 58.19875 1-5-3-6 = 64.94488 1-5-4-2 = 97.84134 1-5-4-3 = 77.30141 1-5-4-6 = 107.26737 1-5-6-2 = 0.00000 1-5-6-3 = 59.61589 1-5-6-4 = 0.00000 1-6-2-3 = 73.19363 1-6-2-4 = 118.79314 1-6-2-5 = 57.68047 1-6-3-2 = 92.03130 1-6-3-4 = 96.43327 1-6-3-5 = 81.29783 1-6-4-2 = 61.64311 1-6-4-3 = 0.00000 1-6-4-5 = 43.58870 1-6-5-2 = 0.00000 1-6-5-3 = 0.00000 1-6-5-4 = 75.05987 2-1-3-4 = 43.75546 2-1-3-5 = 116.60682 2-1-3-6 = 71.70460 2-1-4-3 = 180.00000 2-1-4-5 = 85.32191 2-1-4-6 = 0.00000 2-1-5-3 = 116.60682 2-1-5-4 = 71.70460 2-1-5-6 = 43.75546 2-1-6-3 = 85.32191 2-1-6-4 = 0.00000 2-1-6-5 = 180.00000 2-3-1-4 = 57.68047 2-3-1-5 = 118.79314 2-3-1-6 = 73.19363 2-3-4-1 = 0.00000 2-3-4-5 = 75.05987 2-3-4-6 = 0.00000 2-3-5-1 = 61.64311 2-3-5-4 = 43.58870 2-3-5-6 = 0.00000 2-3-6-1 = 92.03130 2-3-6-4 = 81.29783 2-3-6-5 = 96.43327 2-4-1-3 = 122.31953 2-4-1-5 = 73.19363 2-4-1-6 = 65.17236 2-4-3-1 = 0.00000 2-4-3-5 = 0.00000 2-4-3-6 = 59.61589 2-4-5-1 = 97.84134 2-4-5-3 = 107.26737 2-4-5-6 = 77.30141 2-4-6-1 = 61.64311 2-4-6-3 = 64.94488 2-4-6-5 = 58.19875 2-5-1-3 = 118.79314 2-5-1-4 = 73.19363 2-5-1-6 = 57.68047 2-5-3-1 = 61.64311 2-5-3-4 = 0.00000 2-5-3-6 = 43.58870 2-5-4-1 = 92.03130 2-5-4-3 = 96.43327 2-5-4-6 = 81.29783 2-5-6-1 = 0.00000 2-5-6-3 = 75.05987 2-5-6-4 = 0.00000 2-6-1-3 = 73.19363 2-6-1-4 = 65.17236 2-6-1-5 = 122.31953 2-6-3-1 = 97.84134 2-6-3-4 = 77.30141 2-6-3-5 = 107.26737 2-6-4-1 = 61.64311 2-6-4-3 = 58.19875 2-6-4-5 = 64.94488 2-6-5-1 = 0.00000 2-6-5-3 = 0.00000 2-6-5-4 = 59.61589 3-1-2-4 = 43.75546 3-1-2-5 = 111.60243 3-1-2-6 = 136.24454 3-1-4-2 = 122.31953 3-1-4-5 = 100.78901 3-1-4-6 = 180.00000 3-1-5-2 = 118.79314 3-1-5-4 = 109.32048 3-1-5-6 = 180.00000 3-1-6-2 = 73.19363 3-1-6-4 = 61.01088 3-1-6-5 = 103.46996 3-2-1-4 = 0.00000 3-2-1-5 = 111.60243 3-2-1-6 = 180.00000 3-2-4-1 = 57.68047 3-2-4-5 = 68.45373 3-2-4-6 = 121.59829 3-2-5-1 = 65.17236 3-2-5-4 = 81.54599 3-2-5-6 = 109.77161 3-2-6-1 = 73.19363 3-2-6-4 = 106.46099 3-2-6-5 = 0.00000 3-4-1-2 = 180.00000 3-4-1-5 = 180.00000 3-4-1-6 = 109.77161 3-4-2-1 = 43.75546 3-4-2-5 = 62.80666 3-4-2-6 = 180.00000 3-4-5-1 = 77.30141 3-4-5-2 = 96.43327 3-4-5-6 = 110.74358 3-4-6-1 = 0.00000 3-4-6-2 = 58.19875 3-4-6-5 = 0.00000 3-5-1-2 = 116.60682 3-5-1-4 = 106.46099 3-5-1-6 = 121.59829 3-5-2-1 = 0.00000 3-5-2-4 = 0.00000 3-5-2-6 = 180.00000 3-5-4-1 = 81.29783 3-5-4-2 = 107.26737 3-5-4-6 = 130.22671 3-5-6-1 = 0.00000 3-5-6-2 = 0.00000 3-5-6-4 = 0.00000 3-6-1-2 = 85.32191 3-6-1-4 = 81.54599 3-6-1-5 = 100.78901 3-6-2-1 = 71.70460 3-6-2-4 = 109.32048 3-6-2-5 = 68.45373 3-6-4-1 = 43.58870 3-6-4-2 = 64.94488 3-6-4-5 = 49.77329 3-6-5-1 = 59.61589 3-6-5-2 = 75.05987 3-6-5-4 = 69.25642 4-1-2-3 = 0.00000 4-1-2-5 = 180.00000 4-1-2-6 = 111.60243 4-1-3-2 = 57.68047 4-1-3-5 = 121.59829 4-1-3-6 = 68.45373 4-1-5-2 = 73.19363 4-1-5-3 = 106.46099 4-1-5-6 = 0.00000 4-1-6-2 = 65.17236 4-1-6-3 = 81.54599 4-1-6-5 = 109.77161 4-2-1-3 = 43.75546 4-2-1-5 = 136.24454 4-2-1-6 = 111.60243 4-2-3-1 = 122.31953 4-2-3-5 = 180.00000 4-2-3-6 = 100.78901 4-2-5-1 = 73.19363 4-2-5-3 = 61.01088 4-2-5-6 = 103.46996 4-2-6-1 = 118.79314 4-2-6-3 = 109.32048 4-2-6-5 = 180.00000 4-3-1-2 = 43.75546 4-3-1-5 = 180.00000 4-3-1-6 = 62.80666 4-3-2-1 = 180.00000 4-3-2-5 = 109.77161 4-3-2-6 = 180.00000 4-3-5-1 = 58.19875 4-3-5-2 = 0.00000 4-3-5-6 = 0.00000 4-3-6-1 = 96.43327 4-3-6-2 = 77.30141 4-3-6-5 = 110.74358 4-5-1-2 = 71.70460 4-5-1-3 = 109.32048 4-5-1-6 = 68.45373 4-5-2-1 = 85.32191 4-5-2-3 = 81.54599 4-5-2-6 = 100.78901 4-5-3-1 = 64.94488 4-5-3-2 = 43.58870 4-5-3-6 = 49.77329 4-5-6-1 = 75.05987 4-5-6-2 = 59.61589 4-5-6-3 = 69.25642 4-6-1-2 = 0.00000 4-6-1-3 = 0.00000 4-6-1-5 = 180.00000 4-6-2-1 = 116.60682 4-6-2-3 = 106.46099 4-6-2-5 = 121.59829 4-6-3-1 = 107.26737 4-6-3-2 = 81.29783 4-6-3-5 = 130.22671 4-6-5-1 = 0.00000 4-6-5-2 = 0.00000 4-6-5-3 = 0.00000 5-1-2-3 = 111.60243 5-1-2-4 = 136.24454 5-1-2-6 = 43.75546 5-1-3-2 = 118.79314 5-1-3-4 = 180.00000 5-1-3-6 = 109.32048 5-1-4-2 = 73.19363 5-1-4-3 = 103.46996 5-1-4-6 = 61.01088 5-1-6-2 = 122.31953 5-1-6-3 = 100.78901 5-1-6-4 = 180.00000 5-2-1-3 = 111.60243 5-2-1-4 = 180.00000 5-2-1-6 = 0.00000 5-2-3-1 = 65.17236 5-2-3-4 = 109.77161 5-2-3-6 = 81.54599 5-2-4-1 = 73.19363 5-2-4-3 = 0.00000 5-2-4-6 = 106.46099 5-2-6-1 = 57.68047 5-2-6-3 = 68.45373 5-2-6-4 = 121.59829 5-3-1-2 = 116.60682 5-3-1-4 = 121.59829 5-3-1-6 = 106.46099 5-3-2-1 = 0.00000 5-3-2-4 = 180.00000 5-3-2-6 = 0.00000 5-3-4-1 = 0.00000 5-3-4-2 = 0.00000 5-3-4-6 = 0.00000 5-3-6-1 = 81.29783 5-3-6-2 = 107.26737 5-3-6-4 = 130.22671 5-4-1-2 = 85.32191 5-4-1-3 = 100.78901 5-4-1-6 = 81.54599 5-4-2-1 = 71.70460 5-4-2-3 = 68.45373 5-4-2-6 = 109.32048 5-4-3-1 = 59.61589 5-4-3-2 = 75.05987 5-4-3-6 = 69.25642 5-4-6-1 = 43.58870 5-4-6-2 = 64.94488 5-4-6-3 = 49.77329 5-6-1-2 = 180.00000 5-6-1-3 = 180.00000 5-6-1-4 = 109.77161 5-6-2-1 = 43.75546 5-6-2-3 = 62.80666 5-6-2-4 = 180.00000 5-6-3-1 = 77.30141 5-6-3-2 = 96.43327 5-6-3-4 = 110.74358 5-6-4-1 = 0.00000 5-6-4-2 = 58.19875 5-6-4-3 = 0.00000 6-1-2-3 = 180.00000 6-1-2-4 = 111.60243 6-1-2-5 = 0.00000 6-1-3-2 = 73.19363 6-1-3-4 = 0.00000 6-1-3-5 = 106.46099 6-1-4-2 = 65.17236 6-1-4-3 = 109.77161 6-1-4-5 = 81.54599 6-1-5-2 = 57.68047 6-1-5-3 = 121.59829 6-1-5-4 = 68.45373 6-2-1-3 = 136.24454 6-2-1-4 = 111.60243 6-2-1-5 = 43.75546 6-2-3-1 = 73.19363 6-2-3-4 = 103.46996 6-2-3-5 = 61.01088 6-2-4-1 = 118.79314 6-2-4-3 = 180.00000 6-2-4-5 = 109.32048 6-2-5-1 = 122.31953 6-2-5-3 = 180.00000 6-2-5-4 = 100.78901 6-3-1-2 = 71.70460 6-3-1-4 = 68.45373 6-3-1-5 = 109.32048 6-3-2-1 = 85.32191 6-3-2-4 = 100.78901 6-3-2-5 = 81.54599 6-3-4-1 = 75.05987 6-3-4-2 = 59.61589 6-3-4-5 = 69.25642 6-3-5-1 = 64.94488 6-3-5-2 = 43.58870 6-3-5-4 = 49.77329 6-4-1-2 = 0.00000 6-4-1-3 = 180.00000 6-4-1-5 = 0.00000 6-4-2-1 = 116.60682 6-4-2-3 = 121.59829 6-4-2-5 = 106.46099 6-4-3-1 = 0.00000 6-4-3-2 = 0.00000 6-4-3-5 = 0.00000 6-4-5-1 = 107.26737 6-4-5-2 = 81.29783 6-4-5-3 = 130.22671 6-5-1-2 = 43.75546 6-5-1-3 = 180.00000 6-5-1-4 = 62.80666 6-5-2-1 = 180.00000 6-5-2-3 = 109.77161 6-5-2-4 = 180.00000 6-5-3-1 = 58.19875 6-5-3-2 = 0.00000 6-5-3-4 = 0.00000 6-5-4-1 = 96.43327 6-5-4-2 = 77.30141 6-5-4-3 = 110.74358 Center of Mass: x = 0.00000 y = -0.00000 z = 0.00000 Shifting molecule to Center of Mass... 1 2 3 1 -1.2602962 0.0000000 0.0000000 2 1.2602962 0.0000000 0.0000000 3 -2.3303913 -1.7258025 0.0000000 4 2.3303913 -1.7258025 0.0000000 5 -2.3303913 1.7258025 0.0000000 6 2.3303913 1.7258025 0.0000000 Inertia Tensor: 1 2 3 1 12.0068002 -0.0000000 0.0000000 2 0.0000000 60.0131943 0.0000000 3 0.0000000 0.0000000 72.0199945 Inertia Tensor Eigenvalues are: 12.00680 60.01319 72.01999 The resultant Eigenvectors are: 1 2 3 1 1.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 Molecule is of type ASYMMETRIC TOP The resultant Rotational Constants are: In a.m.u. * A^2 = [ 3.36225 16.80541 20.16766 ] In g * cm^2 = [ 0.00000 0.00000 0.00000 ] In cm^-1 = [ 5.01380 1.00311 0.83587 ] ********************** Entering isotopomer 1 *************************** Center of Mass: x = -0.08076 y = -0.05981 z = 0.00000 Shifting molecule to Center of Mass... 1 2 3 1 -1.1795382 0.0598065 0.0000000 2 1.3410543 0.0598065 0.0000000 3 -2.2496332 -1.6659960 0.0000000 4 2.4111493 -1.6659960 0.0000000 5 -2.2496332 1.7856089 0.0000000 6 2.4111493 1.7856089 0.0000000 Inertia Tensor: 1 2 3 1 14.9000276 3.9067924 0.0000000 2 3.9067924 65.2886271 0.0000000 3 0.0000000 0.0000000 80.1886547 Inertia Tensor Eigenvalues are: 14.59892 65.58973 80.18865 The resultant Eigenvectors are: 1 2 3 1 0.9970431 0.0768448 0.0000000 2 -0.0768448 0.9970431 0.0000000 3 0.0000000 0.0000000 1.0000000 Molecule is of type ASYMMETRIC TOP The resultant Rotational Constants are: In a.m.u. * A^2 = [ 4.08811 18.36700 22.45511 ] In g * cm^2 = [ 0.00000 0.00000 0.00000 ] In cm^-1 = [ 4.12357 0.91782 0.75073 ] ********************** Entering isotopomer 2 *************************** Center of Mass: x = 0.08076 y = -0.05580 z = 0.00000 Shifting molecule to Center of Mass... 1 2 3 1 -1.2602962 0.1156067 0.0000000 2 1.2602962 0.1156067 0.0000000 3 -2.3303913 -1.6101958 0.0000000 4 2.3303913 -1.6101958 0.0000000 5 -2.3303913 1.8414091 0.0000000 6 2.3303913 1.8414091 0.0000000 Inertia Tensor: 1 2 3 1 17.5994458 0.0000000 0.0000000 2 0.0000000 70.9428185 0.0000000 3 0.0000000 0.0000000 88.5422643 Inertia Tensor Eigenvalues are: 17.59945 70.94282 88.54226 The resultant Eigenvectors are: 1 2 3 1 1.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 Molecule is of type ASYMMETRIC TOP The resultant Rotational Constants are: In a.m.u. * A^2 = [ 4.92835 19.86602 24.79436 ] In g * cm^2 = [ 0.00000 0.00000 0.00000 ] In cm^-1 = [ 3.42054 0.84857 0.67990 ] ********************** Entering isotopomer 3 *************************** Center of Mass: x = -0.07552 y = 0.05968 z = 0.00000 Shifting molecule to Center of Mass... 1 2 3 1 -1.1847726 0.0559300 0.0000000 2 1.3358199 0.0559300 0.0000000 3 -2.2548676 -1.6698724 0.0000000 4 2.4059149 -1.6698724 0.0000000 5 -2.2548676 1.7817325 0.0000000 6 2.4059149 1.7817325 0.0000000 Inertia Tensor: 1 2 3 1 20.9009385 -4.1781968 0.0000000 2 -4.1781968 76.2305262 0.0000000 3 0.0000000 0.0000000 97.1314647 Inertia Tensor Eigenvalues are: 20.58720 76.54426 97.13146 The resultant Eigenvectors are: 1 2 3 1 0.9971927 -0.0748781 0.0000000 2 0.0748781 0.9971927 0.0000000 3 0.0000000 0.0000000 1.0000000 Molecule is of type ASYMMETRIC TOP The resultant Rotational Constants are: In a.m.u. * A^2 = [ 5.76500 21.43458 27.19958 ] In g * cm^2 = [ 0.00000 0.00000 0.00000 ] In cm^-1 = [ 2.92413 0.78647 0.61978 ] ********************** Entering isotopomer 4 *************************** Center of Mass: x = 0.07552 y = 0.05593 z = 0.00000 Shifting molecule to Center of Mass... 1 2 3 1 -1.2602962 0.0000000 0.0000000 2 1.2602962 0.0000000 0.0000000 3 -2.3303913 -1.7258025 0.0000000 4 2.3303913 -1.7258025 0.0000000 5 -2.3303913 1.7258025 0.0000000 6 2.3303913 1.7258025 0.0000000 Inertia Tensor: 1 2 3 1 23.9951581 0.0000000 0.0000000 2 0.0000000 81.8724426 0.0000000 3 0.0000000 0.0000000 105.8676008 Inertia Tensor Eigenvalues are: 23.99516 81.87244 105.86760 The resultant Eigenvectors are: 1 2 3 1 1.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 Molecule is of type ASYMMETRIC TOP The resultant Rotational Constants are: In a.m.u. * A^2 = [ 6.71933 22.92662 29.64595 ] In g * cm^2 = [ 0.00000 0.00000 0.00000 ] In cm^-1 = [ 2.50883 0.73529 0.56863 ]