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专业: 理论环境化学

[求助] 带电荷的优化和频率计算

想计算带一个负电的C60的频率计算，计算总是断掉
输入文件是
%chk=1f.chk
%mem=2GB
%nprocshared=12
#p opt freq b3lyp/6-31++g(d)

Title Card Required

-1 2
C                0.96650300 -0.60528800 3.36163300
C                -0.47905200 -0.51049900 3.47955400
C                -1.29019100 -1.51032900 2.94147300
C                -0.68972600 -2.64675600 2.26293800
C                0.69817900 -2.73762500 2.14939300
C                1.54299600 -1.69619900 2.70972900
C                1.48752900 0.73298600 3.13859900
C                0.36400300 1.65468300 3.11922100
C                -0.85142200 0.88628200 3.33015500
C                -2.02021300 1.22775100 2.64823200
C                -2.50746000 -1.15485100 2.23169400
C                -1.53598200 -2.99362800 1.13333500
C                -0.96014400 -3.41707300 -0.06528200
C                0.48526200 -3.51137600 -0.18357000
C                1.29769800 -3.17885900 0.90121200
C                2.51330600 -2.41059400 0.69019400
C                2.66438200 -1.49382500 1.80776600
C                3.16475600 -0.20884500 1.59383900
C                2.56474000 0.92732500 2.27297900
C                0.36214500 2.73408100 2.23476100
C                1.48397300 2.93656600 1.33304300
C                2.56260900 2.05136800 1.35149200
C                3.16225100 1.60993300 0.10328300
C                3.53465700 0.21305500 0.25315100
C                3.38901500 -0.66692500 -0.82007500
C                2.86825700 -2.00545800 -0.59725400
C                2.02212900 -2.35194300 -1.72710400
C                0.85486600 -3.08945700 -1.52430500
C                -2.65904100 -2.07123300 1.11384600
C                -1.48753000 -0.73298500 -3.13859900
C                -2.56474000 -0.92732400 -2.27297900
C                -3.16475500 0.20884500 -1.59384000
C                -2.66438200 1.49382500 -1.80776700
C                -1.54299700 1.69619900 -2.70972900
C                0.47905200 0.51050000 -3.47955300
C                0.85142100 -0.88628300 -3.33015500
C                -0.36400200 -1.65468300 -3.11922100
C                -0.36214400 -2.73408100 -2.23476100
C                -1.48397400 -2.93656700 -1.33304100
C                -2.56260900 -2.05136900 -1.35149000
C                -3.53465600 -0.21305400 -0.25315100
C                -3.38901400 0.66692500 0.82007400
C                -2.86825600 2.00545800 0.59725400
C                -2.51330600 2.41059500 -0.69019500
C                -1.29769900 3.17885900 -0.90121300
C                -0.69818000 2.73762600 -2.14939300
C                0.68972600 2.64675600 -2.26293700
C                1.29019000 1.51032800 -2.94147300
C                2.02021300 -1.22775200 -2.64823100
C                2.86486000 -0.18645200 -2.08768400
C                2.50746000 1.15485100 -2.23169300
C                2.65904100 2.07123200 -1.11384600
C                1.53598100 2.99362800 -1.13333400
C                0.96014300 3.41707200 0.06528100
C                -0.48526200 3.51137700 0.18357100
C                -0.85486600 3.08945700 1.52430400
C                -2.02212900 2.35194300 1.72710300
C                -3.16225000 -1.60993400 -0.10328400
C                -2.86486000 0.18645200 2.08768400
C                -0.96650400 0.60528800 -3.36163400
最后就在这里停了
93 vectors produced by pass  4 Test12= 2.79D-13 1.08D-09 XBig12= 7.31D-01 9.36D-02.
PrRfSu:  requested number of processors reduced to:  10 ShMem 1 Linda.
   93 vectors produced by pass  5 Test12= 2.79D-13 1.08D-09 XBig12= 2.36D-02 1.50D-02.
PrRfSu:  requested number of processors reduced to:  10 ShMem 1 Linda.
   93 vectors produced by pass  6 Test12= 2.79D-13 1.08D-09 XBig12= 4.32D-04 1.84D-03.
PrRfSu:  requested number of processors reduced to:  10 ShMem 1 Linda.
   93 vectors produced by pass  7 Test12= 2.79D-13 1.08D-09 XBig12= 6.03D-06 1.78D-04.
请求各位帮忙看下，谢谢啦。

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