FIELD Reines R1234zeE UNITS kJ MOLECULES 1 Name oFCMMolecule 1 NUMMOLS 400 ATOMS 9 CM 12.0110 0.25325 1 CM 12.0110 -0.48504 1 CT 12.0110 0.77614 1 H1 1.0079 0.13249 1 FCM 18.9985 -0.19161 1 HC 1.0079 0.24464 1 FCT 18.9985 -0.24329 1 FCT 18.9985 -0.24329 1 FCT 18.9985 -0.24329 1 BONDS 8 harm 1 4 3254.14 1.086 harm 2 6 3254.14 1.086 harm 1 5 3729.46 1.330 harm 1 2 5663.38 1.331 harm 2 3 2657.68 1.511 harm 3 7 3089.22 1.353 harm 3 8 3089.22 1.353 harm 3 9 3089.22 1.353 ANGLES 12 harm 4 1 5 428.72 113.7 harm 4 1 2 304.18 120.6 harm 1 2 6 304.18 120.6 harm 5 1 2 422.76 122.6 harm 3 2 1 419.40 124.1 harm 6 2 3 270.54 115.1 harm 2 3 7 626.34 111.3 harm 2 3 8 626.34 111.3 harm 2 3 9 626.34 111.3 harm 7 3 8 735.22 107.5 harm 7 3 9 735.22 107.5 harm 8 3 9 735.22 107.5 DIHEDRAL 10 cos 4 1 2 6 27.8400 0.0 1 0.833 0.5 cos 4 1 2 3 27.8400 180.0 1 0.833 0.5 cos 5 1 2 6 27.8400 180.0 1 0.833 0.5 cos 5 1 2 3 27.8400 0.0 1 0.833 0.5 cos 6 2 3 7 0.7450 0.0 3 0.833 0.5 cos 6 2 3 8 0.7450 0.0 3 0.833 0.5 cos 6 2 3 9 0.7450 0.0 3 0.833 0.5 cos 1 2 3 7 0.5951 180.0 3 0.833 0.5 cos 1 2 3 8 0.5951 180.0 3 0.833 0.5 cos 1 2 3 9 0.5951 180.0 3 0.833 0.5 FINISH VDW 21 CM CM lj 0.4100000 3.4000000 FCM FCM lj 0.2361700 2.9000000 CT CT lj 0.3109100 3.4000000 FCT FCT lj 0.2361700 2.9400000 HC HC lj 0.0657000 2.6500000 H1 H1 lj 0.0657000 2.4713530 CM FCM lj 0.3111747 3.1500000 CM CT lj 0.3570338 3.4000000 CM FCT lj 0.3111747 3.1700000 CM HC lj 0.1641250 3.0250000 CM H1 lj 0.1641250 2.9356765 FCM CT lj 0.2709753 3.1500000 FCM FCT lj 0.2361700 2.9200000 FCM HC lj 0.1245647 2.7750000 FCM H1 lj 0.1245647 2.6856765 CT FCT lj 0.2709753 3.1700000 CT HC1 lj 0.1429223 3.0250000 CT H1 lj 0.1429223 2.9356765 FCT HC lj 0.1245647 2.7950000 FCT H1 lj 0.1245647 2.7056765 HC H1 lj 0.0657000 2.5606765 CLOSE