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xianyuan

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[交流] 【求助】急急,gaussain优化和频率计算是出错

求助各位高手:
  我在做一个化合物opt freq时,作业没有正常结束,优化时只有三个收敛(为下一步所做的取代计算没有收敛)
其opt的输出结尾是:

THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T

CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.

Job cpu time:  1 days 18 hours 45 minutes 28.3 seconds.

File lengths (MBytes):  RWF= 382 Int=    0 D2E=    0 Chk=    48 Scr=    1

Normal termination of Gaussian 03 at Sat Nov 22 13:54:12 2008.

Link1:  Proceeding to internal job step number  2.

以下是freq的输出文件结尾部分

FoFDir/FoFCou used for L=0 through L=2.

DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT

DoAtom=T

   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= 3 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2.

CalDSu exits because no D1Ps are significant.

      There are 156 degrees of freedom in the 1st order CPHF.

156 vectors were produced by pass  0.

AX will form 3 AO Fock derivatives at one time.

156 vectors were produced by pass  1.

Erroneous read. Read -1 instead of 7179624.

fd = 4

g_read

请问以上这些是什么意思,到底是哪里出错了,该怎么改进
[search]gaussain 优化[/search]

[ Last edited by lei0736 on 2008-11-24 at 23:39 ]

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