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[求助] 吸附后构型频率计算失败问题已有2人参与

请问用Marerial Studio中Dmol3计算吸附后构型频率失败，outmol中提示如下。请问有遇见过这种情况的吗？吸附前的构型频率计算都没有问题。

+++ Entering Properties Section +++

+++ Entering Vibrations Section +++

Message: Entering vibrations section

Harmonic frequencies will be computed by finite differences.
Number of displacements per atom is: 2
Step size for finite differences is: 0.010000 Bohrs
forrtl: severe (71): integer divide by zero
Image                PC                            Routine                Line             Source
dmol3.exe       00000000015177A9  Unknown             Unknown  Unknown
dmol3.exe       000000000151607E  Unknown             Unknown  Unknown
dmol3.exe       00000000014B0562  Unknown             Unknown  Unknown
dmol3.exe       00000000014584C3  Unknown             Unknown  Unknown
dmol3.exe       000000000145ECF1  Unknown             Unknown  Unknown
libpthread.so.0 00000032F8E0F7E0  Unknown             Unknown  Unknown
dmol3.exe       000000000046F8A6  Unknown             Unknown  Unknown
dmol3.exe       000000000046AC82  Unknown             Unknown  Unknown
dmol3.exe       0000000000422515  Unknown             Unknown  Unknown
dmol3.exe       0000000000422226  Unknown             Unknown  Unknown
libc.so.6       00000032F8A1ED1D  Unknown             Unknown  Unknown
dmol3.exe       0000000000422129  Unknown             Unknown  Unknown

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