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[Molcas] Molcas优化能级时,出现以下情况rc= _CONTINUE_LOOP_ 这种错误

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Stop Module:  slapaf at Tue Oct 20 08:36:33 2020 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Tue Oct 20 08:36:34 2020 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 25 minutes and 5 seconds
--- Start Module: auto at Tue Oct 20 08:36:34 2020
***
--- Start Module: seward at Tue Oct 20 08:36:34 2020
--- Stop Module:  seward at Tue Oct 20 08:37:10 2020 /rc=0 ---
--- Module seward spent 36 seconds
***
--- Start Module: rasscf at Tue Oct 20 08:37:13 2020
--- Stop Module:  rasscf at Tue Oct 20 08:42:53 2020 /rc=0 ---
--- Module rasscf spent 5 minutes and 40 seconds
***
--- Start Module: alaska at Tue Oct 20 08:42:58 2020
--- Stop Module:  alaska at Tue Oct 20 08:42:58 2020 /rc= _INVOKED_OTHER_MODULE_ ---
***
--- Start Module: mclr at Tue Oct 20 08:42:58 2020

  Reordering of the Cholesky vectors to full storage.
  Elapsed time for the reordering section:   0.400000000000000
  CPU time for the reordering section:   0.400000000000000

TIMING INFORMATION:   CPU(s)  %CPU  Elapsed(s)
Transformation         22.22  98.3       22.61
Generation            343.80  98.4      349.56
TOTAL                 366.42  98.2      373.15

Warning  perturbation number                      1  will diverge
--- Stop Module:  mclr at Tue Oct 20 08:50:54 2020 /rc=0 ---
--- Module mclr spent 7 minutes and 56 seconds
***
--- Start Module: alaska at Tue Oct 20 08:51:02 2020
接触量子化学不久,望各位大佬帮忙看看解决哈。log文件因太大无法上传


S3.err

118.75 KB, 下载次数 Times of downloads: 2

错误文件

S3.input

465 Bytes, 下载次数 Times of downloads: 9

输入文件

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