24小时热门版块排行榜

返回列表

gangyecp

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 16
帖子: 5
在线: 4小时
虫号: 7459349
注册: 2017-11-12
专业: 燃烧学

[求助] 高斯不同温度下热力学计算时出现“Error termination in NtrErr"

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！

回复此楼

» 猜你喜欢

1楼 2018-01-25 21:47:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 gangyecp 的主题更新

返回列表