我在查看log文件时发现问题可能出现在以下内容的前三行：
NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:
Highest occupied NBOs are not at the beginning of the NBO list;
The NLMO program is not currently set up to handle this.
Leave Link 607 at Mon Nov 27 11:08:46 2023, MaxMem= 3221225472 cpu: 131.1 elap: 6.6
(Enter /THFS/home/zhangdy/software/g16/l9999.exe)
GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE.
-- MAURICE CHEVALIER
Job cpu time: 0 days 0 hours 51 minutes 0.3 seconds.
Elapsed time: 0 days 0 hours 2 minutes 24.7 seconds.
File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 16 at Mon Nov 27 11:08:48 2023.