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[求助]
带电荷的优化和频率计算
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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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