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[求助]
高斯不同温度下热力学计算时出现“Error termination in NtrErr"
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本人是高斯初学者，在不同温度下热力学计算时，用windows系统计算时出现了“Error termination in NtrErr： NtrErr Called from FileIO.”的错误，请问大神们这是什么原因呢？在网上查了下有高手说是硬盘空间不足的原因，但是我重新复制到一个空的新盘里计算时，也是出现同样的错误，还请各位大神们给分析下错误原因，万分感谢！！输入文件为： %chk=TS2.chk %mem=128MW # freq=readfc temperature=400.0 b3lyp/6-31g(d) TS2 400 0 1 C,0,-4.7043334393,-0.3660600706,-0.0183263937 C,0,-3.685417049,0.7243910251,-0.0140020658 C,0,-2.4133016116,0.0714316461,-0.0504314342 C,0,-2.4810784537,-1.3321193994,-0.165077485 C,0,-3.8870419242,-1.7187518061,-0.145916458 C,0,-6.0715417391,-0.3805725942,-0.3112529347 H,0,-4.5563976856,-0.0092659715,1.105874603 H,0,-6.5658838461,-1.3445592032,-0.3641824496 C,0,-1.2333255051,0.8609221537,0.0008826354 C,0,-0.022386965,0.1823645063,-0.0398012534 C,0,-0.0739917549,-1.2116244336,-0.1260908106 C,0,-1.2243376892,-2.0507494818,-0.1749890481 C,0,2.4441863847,0.0610369451,-0.0686038297 C,0,2.3460113905,-1.4408582285,-0.0691223111 C,0,1.0112546751,-2.0240152597,-0.1476176629 C,0,1.2337295313,0.827027182,-0.0068756982 C,0,3.6619875915,0.7614989114,-0.0990246283 C,0,4.9488697252,0.0700277599,-0.2712202809 C,0,6.1027728334,0.395583675,0.3265567926 C,0,3.3709288583,-2.2873106634,0.1188656983 H,0,4.9538001319,-0.7606958202,-0.9789447709 H,0,6.1679483854,1.2001382942,1.0546417828 C,0,-3.7366084793,2.1486833145,0.0681272471 C,0,-2.5814673196,2.898430858,0.101968416 C,0,-1.2691440996,2.2875221076,0.0750784559 H,0,-4.7000873035,2.6519400212,0.0854901265 H,0,-2.6515556266,3.9822398005,0.1370352238 C,0,1.2114909964,2.2567803541,0.0684152953 C,0,-0.0405143111,2.9506877603,0.1084647474 H,0,-0.0169705229,4.036742236,0.1615634955 C,0,2.4686678792,2.9114374438,0.0847357203 C,0,3.6338588282,2.1805708511,-0.0059003936 H,0,2.5094992989,3.9960726145,0.1401685692 H,0,4.5855109613,2.7020867734,-0.0464020002 O,0,-4.416390381,-2.8138383524,-0.1945075014 O,0,4.1876225984,-3.0976291584,0.2887294566 N,0,-0.8657728106,-3.3293202854,-0.2259496396 O,0,0.6048630053,-3.2972968424,-0.2053297551 H,0,-6.6640183525,0.522350192,-0.4128730708 H,0,7.0201710847,-0.143204775,0.1100140599 请大神们给分析下，再次感谢！ |
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