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aoteman6

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[求助] 高斯irc计算出错，请高手帮忙看一下怎么解决

我将得到的过渡态结构进行irc计算，被终止，如下：

RCFC Option Requested - Data Read From Chk File:
irc.chk
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20501 Len=          1 IPos=       42 Q=       47915400

dumping /fiocom/, unit = 1 NFiles = 18 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    596480 FType=2 FMxFil=10000

Number          0       501       502       503       507       598       665       674
Base       182272    43520    72192    180224    181248    76800    180736    181760
End       596480    44520    76297    180260    181322    76802    180848    181837
End1       596480    44544    76800    180736    181760    77312    181248    182272
Wr Pntr    182272    43520    72192    180224    181248    76800    180736    181760
Rd Pntr    182272    43520    72192    180224    181248    76800    180736    181760
Length    414208    1000    4105       36       74       2       112       77

Number       989       991       992       993       994       995       996       997
Base       44544    65536    65024    43008    40448    42496    41472    41984
End       64544    72098    65033    43208    40478    42516    41672    42148
End1       65024    72192    65536    43520    40960    43008    41984    42496
Wr Pntr    44544    65536    65024    43008    40448    42496    41472    41984
Rd Pntr    44544    72098    65033    43208    40478    42516    41672    42140
Length    20000    6562       9       200       30       20       200       164

Number       998       999
Base       40960    77312
End       41160    179816
End1       41472    180224
Wr Pntr    40960    77312
Rd Pntr    41160    79816
Length       200    102504

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    4096
               defal = F LstWrd =    65536 FType=2 FMxFil=10000

Number          0
Base       40960
End       65536
End1       65536
Wr Pntr    40960
Rd Pntr    40960
Length    24576

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number          0
Base       40448
End       65536
End1       65536
Wr Pntr    40448
Rd Pntr    40448
Length    25088
Error termination in NtrErr:
NtrErr Called from FileIO.
请高手看一下是出了什么问题，谢谢

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