标题: 高斯优化铱中心有机物催化胺硼烷体系脱氢中间体优化不出来 [打印本页] 作者Author: 457503772 时间: 2024-1-18 08:43 标题: 高斯优化铱中心有机物催化胺硼烷体系脱氢中间体优化不出来 各位老师好，在用高斯16计算铱中心有机物催化胺硼烷体系脱氢时，按照以往文献存在的一个中间体始终优化不出来，直接优化到了最终产物，想请问有什么办法可以优化出来？
这个gjf文件是想要优化出的中间体的大概构型，log文件是多次尝试优化后一直是同一个构型（最终产物的构型）
log文件的原子坐标：
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C 1.73916100 -0.43350900 0.03080900
C 3.93567900 -0.87502500 -0.04415800
C 3.57072600 -0.84323700 1.26590700
H 4.89235400 -1.09212800 -0.49171300
H 4.15070200 -1.01765700 2.15937400
N 2.79778500 -0.61259700 -0.79273100
N 2.22225400 -0.56892900 1.28349000
C 1.31128500 -0.47173900 2.43504400
C 1.90066800 0.49468200 3.46000200
H 2.09435300 1.46008900 2.98334600
H 1.18852600 0.63783800 4.27871000
H 2.82806700 0.10636100 3.89822200
C 1.15016000 -1.86534000 3.03877800
H 2.11354000 -2.26668200 3.37259800
H 0.48732800 -1.81847900 3.90854200
H 0.72024000 -2.56032400 2.31328600
C -0.03684700 0.08257100 1.90028100
H -0.86237300 -0.43323500 2.39727700
H -0.10793200 1.14638700 2.14731300
C 2.74704200 -0.65736300 -2.27517000
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H 1.51372600 0.06987000 -3.87265700
H 0.57495200 -0.45698300 -2.48262400
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C -2.54571000 2.88949400 0.83502000
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H -2.45727900 3.97579000 0.73356700
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H -3.23603600 -3.20348800 1.75630700
H -1.60840300 -3.89188000 1.64150400
C -2.57444000 -3.54098200 -0.89633400
H -1.90931200 -4.40924600 -0.86064400
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H -2.58744000 -3.15892400 -1.92239300
C -0.62051300 -2.07098200 -0.27187300
H -0.45343900 -2.29596900 -1.34236700
H 0.07481800 -2.71762500 0.27459700
N 4.28355500 2.53840600 0.55724200
H 5.04791300 2.75260800 -0.08279000
H 4.24024900 1.52173600 0.67267700
H 4.51168600 2.94487200 1.46441100
B 2.84603100 3.12600600 -0.01635500
H 3.02788700 4.31817200 -0.15940600
H 2.69428000 2.51953900 -1.06388700
H -0.21371300 1.73370100 -0.37450300
O 1.84896600 2.76794600 0.98034700
H 0.50560900 1.68906700 0.02380200
H 1.55741300 3.55880600 1.44590700