计算机在化学化中的应用考试题库2.docVIP

计算机在化学化工中的应用 第二次大作业 姓名 学号 班级 系别 Calculation started Pi System: 20 19 18 17 21 22 Pi System: 12 11 10 9 13 14 Pi System: 4 3 2 1 5 6 Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7320 Bend: 1.1632 Stretch-Bend: -0.0191 Torsion: -21.1600 Non-1,4 VDW: -1.9940 1,4 VDW: 13.0531 Dipole/Dipole: 0.1517 Total: -8.0732 Calculation completed Calculation started