*.out文件尾部提示：

UNRESTRICTED FRAGMENT
 WARNING: Nr of shared arrays in use at the end:            2
 Names of the Shared Arrays that have not been deleted
 projCoeff
 projCoeff

这种情况应该是这种情况：整体、碎片都是闭壳层（都是单重态），但是都使用了Unrestricted。关闭碎片、整体里面的Unrestricted即可。