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chu5263821

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专业: 理论和计算化学

[求助] L502错误求助

各位大神好，我算一个物质的BDE,将其某一键断开后优化计算，结果总是出现L502错误，求指导谢谢
输入文件%chk=s19bde1314
%nprocshared=3
#p B3LYP/6-31G* opt freq

s19bde1314

1 2
C 0 -1.355180 0.220253 1.354757
C 0 -1.978425 -0.779722 0.502352
C 0 -2.445486 0.302626 -0.048974
N 0 -1.355400 1.028384 0.262272
N 0 -1.179489 1.364904 -1.289381
C 0 -0.234265 0.570174 -1.542311
C 0 1.066725 0.616706 -1.157462
C 0 1.906350 1.649314 -0.408454
N 0 -2.277235 -2.055794 0.156238
O 0 -3.257719 -1.534207 -0.620009
N 0 -3.385401 -0.169357 -0.672473
N 0 -0.484107 -0.598564 -1.996050
O 0 0.611255 -1.403797 -1.958739
N 0 1.403112 -0.656595 -1.189309
N 0 2.886390 1.204975 0.636981
N 0 4.058003 1.411781 0.234035
C 0 4.004353 1.862730 -0.953021
N 0 2.849617 1.992121 -1.481310
N 0 -1.579217 -0.803329 2.124102
C 0 -0.847961 -1.803516 2.474926
N 0 0.369648 -1.511513 2.040164
N 0 0.293410 -0.411945 1.319818
O 0 -1.421308 -2.607118 -0.768431
O 0 -0.448234 0.413144 0.785035
H 0 -1.687470 0.748526 2.989868
H 0 1.226502 2.508078 -0.091034
H 0 4.945991 2.219493 -1.446142
H 0 -1.252210 -2.863062 2.980389

输出文件
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -1263.84810952    A.U. after  129 cycles
         Convg  = 0.1794D-03          -V/T =  2.0128
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7718 S= 0.5109
<L.S>= 0.000000000000E+00
KE= 1.247866232556D+03 PE=-6.500092814763D+03 EE= 2.200209401850D+03
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7718, after    0.7503
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G09W\l502.exe at Fri Sep 25 09:19:09 2015.
Job cpu time:  0 days  2 hours 38 minutes 13.0 seconds.
File lengths (MBytes):  RWF= 154 Int=    0 D2E=    0 Chk=    10 Scr=    1

后来加了SCF=qc，结果又出现L103错误求指导

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