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标题: oniom报错l401求助Error in GetGes [打印本页]

作者
Author: 〇66 时间: 2025-7-22 00:32
标题: oniom报错l401求助Error in GetGes
可以麻烦各位老师看看oniom报错的原因吗。输入输出文件在附件已上传，谢谢。
(, 下载次数 Times of downloads: 2)
***** Axes restored to original set *****
Cartesian Forces:  Max    0.192817036 RMS    0.009812614
ONIOM: saving gridpoint  3
ONIOM: restoring gridpoint  2
ONIOM: restoring gridpoint  2 on chk file.
ONIOM: generating point  2 -- high level on model system.
Standard basis: def2SVP (5D, 7F)
There are 440 symmetry adapted cartesian basis functions of A symmetry.
There are 413 symmetry adapted basis functions of A symmetry.
413 basis functions, 724 primitive gaussians, 440 cartesian basis functions
96 alpha electrons    96 beta electrons
   nuclear repulsion energy    2387.3421864035 Hartrees.
NAtoms=  816 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Nuclear repulsion after empirical dispersion term =    2387.3181052751 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 16836 NPrTT= 64992 LenC2= 13838 LenP2D= 35202.
LDataN:  DoStor=T MaxTD1= 4 Len= 56
NBasis= 413 RedAO= T EigKep=  1.39D-04  NBF= 413
NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413
Initial guess from the checkpoint file:  "01pht5-2-e.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Error in GetGes, IURead= 2 INum= 524 IndMO=    0 NRI=1 NDimBl=1 MB= 816 NWrd=          0.
Error termination via Lnk1e in /public/home/acgcwoz92l/software/g16/l401.exe at Sun Jul 20 00:59:53 2025.
Job cpu time:    2 days 11 hours  8 minutes 55.1 seconds.
Elapsed time:    0 days  1 hours 52 minutes 47.7 seconds.
File lengths (MBytes):  RWF= 141 Int=    0 D2E=    0 Chk=    43 Scr=    1

作者
Author: sobereva 时间: 2025-7-22 05:43
尝试基于最后一步坐标继续优化

作者
Author: 〇66 时间: 2025-7-24 21:41

sobereva 发表于 2025-7-22 05:43
尝试基于最后一步坐标继续优化

非常感谢老师，按您说的方法已成功解决。想问一下这样报错的原因一般是什么导致的呢。

作者
Author: sobereva 时间: 2025-7-25 15:32

〇66 发表于 2025-7-24 21:41
非常感谢老师，按您说的方法已成功解决。想问一下这样报错的原因一般是什么导致的呢。

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