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专业: 配位化学

[求助] 不进行optimize就直接报错收敛失败，求解决

rt，小可做计算有段时间也有些心得了，体系很大，124个原子，元素为C,H,B,N和重元素Ir，方法b3lyp，基组6-31g（d）+lanl2dz，-3电荷，多重度3
试过opt=tight，没用，iop（5/13）=1没试但也不想试
自洽场可以收敛，但是一圈优化都没跑就直接报错收敛失败，求大侠指点
以下是报错语句：
Symmetry not used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
EnCoef did 100 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    2 forward-backward iterations
Restarting incremental Fock formation.
Matrix for removal  4 Erem= -2448.69634785012    Crem= 0.000D+00
Matrix for removal  3 Erem= -2454.71182296237    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -2458.97111905    A.U. after  129 cycles
         Convg  = 0.4215D-04          -V/T =  2.0365
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0085 S= 1.0028
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0085, after    2.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /gpfssan1/home/hyan//g09/l502.exe at Wed Jul  3 19:29:12 2013.

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