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%chk=C:\Users\1\Desktop\PHBAK.chk
%NProcShared=8
%mem=12GB
#p opt=(cartesian,calcfc) freq b3lyp/gen pseudo=read scrf=(smd,solvent=generic,read) em=gd3bj
Title Card Required
0 1
C 0.27153041 -1.62863440 0.00263100
C 1.66669041 -1.62863440 0.00263100
C 2.36422841 -0.42088340 0.00263100
C 1.66657441 0.78762560 0.00143200
C 0.27174941 0.78754760 0.00095300
C -0.42585159 -0.42065840 0.00194900
H -0.27822859 -2.58095140 0.00308100
H 3.46390841 -0.42080340 0.00326500
H 2.21677441 1.73976860 0.00137300
H -1.52545559 -0.42047540 0.00176900
O -0.44356461 2.02578195 -0.00028617
C 2.43624276 -2.96257061 0.00447258
O 2.75382289 -3.50923077 1.09253328
K -0.88924327 2.80278472 -2.53676744
O 2.79115873 -3.58214747 -1.23450247
K 4.11451558 -5.87268236 -0.74636670
C H O 0
6-31G(d)
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K 0
LANL2DZ
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K 0
LANL2DZ
Eps=10.0
EpsInf=2.42
HbondAcidity=0.60
HbondBasicity=0.30
SurfaceTensionAtInterface=40.9
CarbonAromaticity=0.857
ElectronegativeHalogenicity=0.0
各位老师我现在要对一个钾盐物质进行模拟,溶液模型使用的是苯酚,然后这几天一直在试错,报错结果是link999,但是没找到错误的地方,能请各位老师帮忙看一下是输入文件哪里不规范吗
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