************************************************ * JEDI ANALYSIS * * Judgement of Energy DIstribution * ************************************************ Strain Energy (kcal/mol) Deviation (%) Ab initio 2.86357217 - JEDI 3.38957024 18.37 RIC No. RIC type indices delta_q (au) Percentage Energy (kcal/mol) 1 bond H0 C7 0.0000000 0.0 0.0000000 2 bond C1 N4 0.0000000 0.0 0.0000000 3 bond C1 H6 0.0000000 0.0 0.0000000 4 bond C2 N3 0.0000000 0.0 0.0000000 5 bond C2 H5 0.1889726 85.6 2.9020917 6 bond C7 N10 0.0000000 0.0 0.0000000 7 bond C8 N9 0.0000000 0.0 0.0000000 8 bond C8 H11 0.0000000 0.0 0.0000000 9 custom H0 N4 0.0000000 0.0 0.0000000 10 custom H6 N10 0.0000000 0.0 0.0000000 11 custom H5 N9 -0.1835984 13.1 0.4447575 12 custom N3 H11 0.0050852 -0.3 -0.0116787 13 bond angle H0 C7 N10 0.0000000 0.0 0.0000000 14 bond angle C1 N4 H0 0.0000000 0.0 0.0000000 15 bond angle C1 H6 N10 0.0000000 0.0 0.0000000 16 bond angle C2 N3 H11 -0.0538063 0.5 0.0159814 17 bond angle C2 H5 N9 -0.0568627 0.5 0.0172235 18 bond angle N3 C2 H5 0.0000000 0.0 0.0000000 19 bond angle N4 C1 H6 0.0000000 0.0 0.0000000 20 bond angle C7 H0 N4 0.0000000 0.0 0.0000000 21 bond angle C7 N10 H6 0.0000000 0.0 0.0000000 22 bond angle C8 N9 H5 -0.0568627 0.3 0.0102571 23 bond angle C8 H11 N3 -0.0538063 0.3 0.0109378 24 bond angle N9 C8 H11 0.0000000 0.0 0.0000000 "He's the brains, sweetheart!" (Han Solo, indicating Luke) Creating tcl scripts for generating color-coded structures in VMD... Processing bond lengths... Maximum energy in a bond length: 85.62% Total energy in the bond lengths: 98.40% Processing bond angles... Maximum energy in a bond angle: 0.51% Total energy in the bond angles: 1.60% Adding all energies for the stretch, bending and torsion of the bond with maximum strain... Maximum energy in bond between atoms 2 and 5: 2.911 kcal/mol. Total energy custom bonds: 0.46027864060197915 kcal/mol