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xiaxue_121木虫 (正式写手)
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[求助]gaussian运行时没有出错信息,却无法完成计算
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在一个寻找过渡态的作业中,程序无法完成计算,察看输出的log文件,并没有出错信息,log文件的最后输出内容在下面列出,望各位高手指点. **** Warning!!: The largest alpha MO coefficient is 0.11186715D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 68 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. There are 204 degrees of freedom in the 1st order CPHF. 201 vectors were produced by pass 0. AX will form 201 AO Fock derivatives at one time. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 140 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 4 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 4 NFxU= 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. Inv2: IOpt= 1 Iter= 1 AM= 6.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 1152 with in-core refinement. |
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4楼2008-05-02 12:38:25
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2楼2008-05-02 09:03:45
xiaxue_121
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3楼2008-05-02 10:41:33
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5楼2008-05-02 14:37:23
