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做opt时出错,请高人指点
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我在做有机结构opt和freq时,出错了,请各位帮忙解决.出错信息如下: ange of M.O.s used for correlation: 1 712 NBasis= 712 NAE= 117 NBE= 117 NFC= 0 NFV= 0 NROrb= 712 NOA= 117 NOB= 117 NVA= 595 NVB= 595 **** Warning!!: The largest alpha MO coefficient is 0.15970496D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 53 passes doing MaxLOS=2. Estimated number of processors is: 3 FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. There are 159 degrees of freedom in the 1st order CPHF. 159 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 157 vectors were produced by pass 1. 156 vectors were produced by pass 2. 156 vectors were produced by pass 3. Erroneous read. Read -1 instead of 12183744. fd = 4 g_read |
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3楼2008-12-09 20:29:08
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