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daiyongcheng

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专业: 配位化学

[求助] 高斯03优化配合物构型时挂掉了，求各位大神指点迷津！:cry:

小白求助，用高斯03优化配合物构型时挂掉了，求各位大神指点迷津！

%chk=2.chk
%mem=4Gb
%nprocs=4
Will use up to 4 processors via shared memory.
----------------------------------------------------------------------
#p b3lyp/genECP TD=(singlets,Nstates=100,root=1) scfcon=6 scfcyc=300 s
crf=(pcm,solvent=acetonitrile)

Sample Text
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  4 NPass= 3 NMax= 134.
CISAX will form 134 AO SS matrices at one time.
NMat=134 NSing=134.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
NMat=134 NSing=134.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
NMat=132 NSing=132.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
Diagonalization in DiagDN via DSPEV failed.
Error termination via Lnk1e in /home/chem/g03/l914.exe at Tue Feb  5 01:58:30 2017.
Job cpu time:  0 days  8 hours 29 minutes 41.4 seconds.
File lengths (MBytes):  RWF= 6197 Int=    0 D2E=    0 Chk=    6 Scr=    1