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leizhao47金蟲 (小有名氣)
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[求助]
TS計算出錯
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我的輸入文件為 %chk=E:\Gauss\input\shishi2HF11.chk # opt=(calcfc,ts) freq hf/6-31g geom=connectivity Title Card Required 1 1 C -0.52919900 -0.00163000 -0.01052900 C -1.81679200 -0.72015300 0.03319100 H -2.50431700 -0.31205700 -0.70165200 H -1.72095500 -1.78620100 -0.09561200 C 0.72554400 -0.78218900 -0.06469800 C 2.05493300 -0.04000700 0.05181900 H 0.66937300 -1.32974400 -1.01248600 H 0.64475900 -1.57173400 0.68322300 H 2.86362000 -0.75269400 -0.02912000 H 2.18916900 0.68999400 -0.73558900 H 2.15883900 0.45702900 1.00788500 C -0.52714400 1.47114900 -0.01421300 H 0.12248600 1.84894500 0.77003100 H -0.07824900 1.81650600 -0.94585800 H -1.51162700 1.89863500 0.08312700 H -2.27714700 -0.52170300 1.00263500 1 2 1.0 5 1.0 12 1.0 2 3 1.0 4 1.0 16 1.0 3 4 5 6 1.0 7 1.0 8 1.0 6 9 1.0 10 1.0 11 1.0 7 8 9 10 11 12 13 1.0 14 1.0 15 1.0 13 14 15 16 錯誤是: Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue May 08 21:49:38 2012. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 請各位給出解決辦法。。。。。! |
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