DCE all atom units kJ molecular types 1 DCE nummols 256 atoms 8 C 12.011 -0.006 2 H 1.0079 0.103 4 Cl 35.4530 -0.200 2 bonds 7 harm 1 3 2845.12 1.0900 harm 1 4 2845.12 1.0900 harm 2 5 2845.12 1.0900 harm 2 6 2845.12 1.0900 harm 1 2 2242.62 1.5290 harm 1 7 2050.16 1.7810 harm 2 8 2050.16 1.7810 angles 12 harm 1 2 5 313.8 110.70 harm 1 2 6 313.8 110.70 harm 2 1 3 313.8 110.70 harm 2 1 4 313.8 110.70 harm 3 1 4 276.1 107.80 harm 5 2 6 276.1 107.80 harm 1 2 8 577.4 109.80 harm 2 1 7 577.4 109.80 harm 3 1 7 426.8 107.60 harm 4 1 7 426.8 107.60 harm 5 2 8 426.8 107.60 harm 6 2 8 426.8 107.60 dihedrals 9 cos3 3 1 2 5 0.00000 0.0000 1.3305 0.5000 0.5000 cos3 3 1 2 6 0.00000 0.0000 1.3305 0.5000 0.5000 cos3 4 1 2 5 0.00000 0.0000 1.3305 0.5000 0.5000 cos3 4 1 2 6 0.00000 0.0000 1.3305 0.5000 0.5000 cos3 3 1 2 8 0.00000 0.0000 1.6736 0.5000 0.5000 cos3 4 1 2 8 0.00000 0.0000 1.6736 0.5000 0.5000 cos3 5 2 1 7 0.00000 0.0000 1.6736 0.5000 0.5000 cos3 6 2 1 7 0.00000 0.0000 1.6736 0.5000 0.5000 cos3 7 1 2 8 -1.046 0.0000 0.0000 0.5000 0.5000 finish vdw 6 C C lj 0.276144 3.5 C H lj 0.186176 3.0 C Cl lj 0.588741 3.45 H H lj 0.12552 2.5 H Cl lj 0.396929 2.95 Cl Cl lj 1.2552 3.4 close C C H H H H Cl Cl H3 H5 1 2 3 4 5 6 7 8 Cl7 C1 C2 Cl8 H4 H6