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在线: 12.4小时
虫号: 4883161
注册: 2016-07-30
专业: 有机分子功能材料化学

[求助] 关于gaussian中PBC的symmetry的对称性计算前后变化求助

本新人刚接触gaussian，需要计算一个晶胞的偶极矩的大小，在gif文件和计算后的log文件中，打开PBC中symmetry的lattics dimesions的三维坐标线框后，发现并不是一致的，想请问各位大神！！需要怎么才能保证输出文件按照我输入文件的坐标进行计算？

我提交的gif文件没有结构优化，是直接计算的，具体输入文件如下：
%chk=z-8.chk
%nprocshared=16
%mem=8GB
# b3lyp/gen iop(5/13=1)

z

0 1
I                9.67328591 0.37861244 4.19609835
I                9.53518591 4.81161244 4.32209835
I                10.63248591 2.78331244 0.49999835
I                13.56478591 2.81681244 4.00509835
Cd             10.89138591 2.66551244 3.23899835
I                4.39148591 4.56621244 14.54159835
I                4.52958591 8.99931244 14.41559835
I                3.43238591 6.97091244 18.23769835
I                0.49998591 7.00441244 14.73259835
Cd                3.17338591 6.85321244 15.49869835
N                1.87608591 6.77411244 4.86439835
H                1.59008591 6.05221244 4.42439835
H                2.67998591 7.00441244 4.55989835
H                1.30548591 7.44251244 4.73829835
C                1.96338591 6.45581244 6.33319835
H                1.12358591 6.10241244 6.65379835
H                2.66088591 5.80011244 6.49419835
C                2.27098591 7.66191244 6.99859835
H                1.52008591 8.26831244 6.93289835
H                3.03978591 8.07901244 6.57869835
C                2.58348591 7.37711244 8.48619835
C                3.76718591 6.69871244 8.76249835
H                4.34828591 6.47931244 8.07039835
C                4.08318591 6.36371244 10.07179835
H                4.87618591 5.90981244 10.25689835
C                3.21548591 6.69041244 11.10599835
H                3.42638591 6.46341244 11.98189835
C                2.03068591 7.36881244 10.82959835
H                1.44988591 7.58651244 11.52049835
C                1.71488591 7.70381244 9.51909835
H                0.92298591 8.15691244 9.33399835
N                12.18878591 2.58651244 13.87329835
H                12.47468591 1.86451244 14.31329835
H                11.38478591 2.81681244 14.17779835
H                12.75928591 3.25481244 13.99939835
C                12.10148591 2.26821244 12.40449835
H                12.94128591 1.91481244 12.08389835
H                11.40388591 1.61241244 12.24349835
C                11.79388591 3.47421244 11.73909835
H                12.54468591 4.08061244 11.80489835
H                11.02508591 3.89131244 12.15899835
C                11.48128591 3.18951244 10.25149835
C                10.29768591 2.51111244 9.97519835
H                9.71658591 2.29171244 10.66729835
C                9.98158591 2.17611244 8.66599835
H                9.18868591 1.72211244 8.48079835
C                10.84938591 2.50271244 7.63169835
H                10.63838591 2.27571244 6.75579835
C                12.03408591 3.18111244 7.90809835
H                12.61498591 3.39891244 7.21719835
C                12.34998591 3.51611244 9.21859835
H                13.14178591 3.96921244 9.40369835
N                6.61268591 2.56971244 4.40159835
H                7.19238591 2.04211244 3.98039835
H                6.81608591 3.42151244 4.23929835
H                5.79008591 2.40051244 4.10779835
C                6.67908591 2.31011244 5.89459835
H                6.40248591 1.39971244 6.07839835
H                7.59568591 2.41561244 6.20039835
C                5.78348591 2.98851244 8.08649835
C                4.81428591 2.10911244 8.55729835
H                4.24148591 1.68861244 7.95899835
C                4.70248591 1.86621244 9.92019835
H                4.05398591 1.28081244 10.23539835
C                5.55868591 2.50271244 10.81359835
H                5.48318591 2.33771244 11.72569835
C                6.52788591 3.38211244 10.34269835
H                7.10098591 3.80421244 10.93959835
C                6.63988591 3.62501244 8.97849835
H                7.28838591 4.21211244 8.66329835
C                5.83028591 3.23141244 6.59209835
H                4.92948591 3.15261244 6.23259835
H                6.13778591 4.13171244 6.42449835
N                7.45208591 6.75741244 14.33609835
H                6.87248591 6.22971244 14.75729835
H                7.24868591 7.60911244 14.49839835
H                8.27468591 6.58821244 14.62989835
C                7.38568591 6.49771244 12.84309835
H                7.66228591 5.58731244 12.65929835
H                6.46908591 6.60331244 12.53729835
C                8.28128591 7.17611244 10.65119835
C                9.25048591 6.29671244 10.18039835
H                9.82338591 5.87631244 10.77869835
C                9.36228591 6.05381244 8.81749835
H                10.01078591 5.46841244 8.50229835
C                8.50618591 6.69041244 7.92419835
H                8.58158591 6.52541244 7.01199835
C                7.53698591 7.56981244 8.39499835
H                6.96388591 7.99191244 7.79809835
C                7.42488591 7.81261244 9.75919835
H                6.77638591 8.39981244 10.07439835
C                8.23448591 7.41901244 12.14559835
H                9.13538591 7.34031244 12.50509835
H                7.92698591 8.31941244 12.31319835

Cd I 0
sdd
****
C H N 0
6-311+G*
****

Cd I 0
sdd

计算前PBC中symmetry的lattics dimesions的三维坐标线框如下图：
http:// $\"关于gaussian中PBC的symmetry的对称性计算前后变化求助\"$

计算后的PBC中symmetry的lattics dimesions的三维坐标线框如下图：
$\"关于gaussian中PBC的symmetry的对称性计算前后变化求助-1\"$

请教各位大神帮忙解决此问题！有些急~~谢谢啦！

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