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专业: 理论和计算化学

[求助] irc Unrecoverable SCF failure

在对Mn-Salen环氧化乙烯的反应中，对过渡态进行IRC扫描出现以下错误信息，不知怎么解决。看出错信息应该是IRC第一步就遇到SCF收敛错误。
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-I
SCF convergence failure!  Path Direction Number    1 Point Number    2
Unrecoverable SCF failure
Error termination via Lnk1e in g09/l123.exe at Fri Jul 31 21:22:39 2015.

输入文件如下
%nprocshared=16
%mem=1024MW
%chk=simple_oxo_T_C2H4_TS_forward.chk
#p irc=(forward,maxpoints=10,maxcycle=200,calcfc) uhf/3-21g iop(2/15=1,5/13=1) scfcyc=250

Title Card Required

0 3
C                -0.75302400 2.64010600 1.36282900
C                0.48764200 2.96135300 0.53268600
H                -0.47035400 2.35511500 2.36581800
N                -1.38821300 1.47210700 0.71723500
H                0.19551600 3.35246900 -0.43045300
N                1.18486100 1.67317000 0.29828700
C                2.44669700 1.63629500 0.12166900
C                3.22357800 0.48765800 -0.24730900
C                2.60357700 -0.73989700 -0.50777700
C                3.40714500 -1.81370700 -0.91188100
C                4.76107800 -1.66282300 -1.03919700
C                5.38458700 -0.43751100 -0.77230400
C                4.61285200 0.62110300 -0.38508800
C                -2.65297500 1.36589600 0.59835400
C                -3.36103400 0.23730300 0.06741100
C                -2.67794000 -0.93262400 -0.28848100
C                -3.42411000 -2.00856700 -0.78320100
C                -4.78190200 -1.91238600 -0.91832900
C                -5.46794800 -0.74390900 -0.56317800
C                -4.75441400 0.31332100 -0.07515200
O                -1.36952800 -1.05847300 -0.15001900
O                1.30248700 -0.91694100 -0.37671500
H                3.00320100 2.55421800 0.23603900
H                5.35576600 -2.49799300 -1.35283100
H                5.06650700 1.57358500 -0.18520400
H                -3.26676100 2.18938700 0.93047700
H                -5.33178100 -2.74734000 -1.30563900
H                -5.25728100 1.22048300 0.20271600
Mn             -0.05685000 0.15146000 0.13341800
H                -1.43402000 3.48082400 1.39350900
H                1.13646500 3.65890300 1.04649100
O                0.09805300 -0.18242000 1.89044400
Cl             -0.39687300 1.07389200 -2.16662100
H                -2.89384800 -2.89481700 -1.05831600
H                6.44452100 -0.33454100 -0.87816100
H                2.92323200 -2.74331300 -1.12266700
H                -6.53040900 -0.68379100 -0.67662100
C                1.66604400 -2.23760600 2.63427400
H                2.44313600 -2.40110600 1.91444800
H                1.96455100 -2.05935600 3.64971200
C                0.34371600 -2.14768000 2.25295800
H                -0.42190300 -2.11335200 3.00049700
H                0.03550700 -2.46423900 1.27924800

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