环戊烷Hyperchem程序应用.doc

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环戊烷Hyperchem程序应用.doc

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Hyperchem程序应用-环戊烷画分子结构模型图：加氢、模型化: 用半经验方法CNDO进行优化: 用从头算计算方法进行单点计算: 显示原子电荷：测键长、键角、二面角：分子性质：戊烷分子2D、3D静电势图：分子总电荷密度图（2D、3D）：等值面图：分子轨道图-最高占据轨道2D、3D图：分子轨道图-最低空轨道2D、3D图：分子结构模型表示：输出结果： HyperChem log start -- Sun Dec 12 21:25:30 2010. Geometry optimization, SemiEmpirical, molecule = (untitled). CNDO FletcherReeves optimizer Convergence limit = 0.0001000 Iteration limit = 50 Accelerate convergence = YES Optimization algorithm = Fletcher-Reeves Criterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 225 RHF Calculation: Singlet state calculation Number of electrons = 30 Number of Double Occupied Levels = 15 Charge on the System = 0 Total Orbitals = 30 Starting CNDO calculation with 30 orbitals E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=9872.30361] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=6.19972] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=0.35983] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=0.02932] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.00064] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=0.00003] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=1 Diff=50.66003] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=2 Diff=3.70425] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=3 Diff=0.31058] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=4 Diff=0.03342] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=5 Diff=0.00075] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=6 Diff=0.00012] E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) [Iter=7 Diff=0.00000] E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) [Iter=1 Diff=20.67949] E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) [Iter=2 Diff=1.47203] E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) [Iter=3 Diff=0.11775] E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) [Iter=4 Diff=0.01208] E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 point