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至尊木虫 (正式写手)

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[交流] 【求助】没见过的错误中断！

Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=          1
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
FoFDir/FoFCou used for L=0 through L=2.
Forming Gx(P) for generalized density number  6 NAtomX= 77.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV=    188743216.
G2DrvN: will do 78 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
FoFDir/FoFCou used for L=0 through L=2.
Forming Gx(T) for CIS state  1 NAtomX= 77.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV=    188743216.
G2DrvN: will do 39 centers at a time, making 2 passes doing MaxLOS=2.
G2DrvN:  IPasSy=1 do centers 0 through  38.
Calling FoFCou, ICntrl=  3307 FMM=T I1Cent= 0.

优化激发态时候出现的
这个是什么错误啊？？
以前没有见过

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