求助molclus调用高斯进行结构优化出现报错

yangna11

目前在做结构优化，采用molclus调用高斯进行结构优化，老是出现报错，不知道什么原因
.out文件: This Gaussian task did not perform geometry optimization at all! Please check if you omitted "opt" keyword or there is any problem in the template file
Press ENTER button to exit program
但是我的高斯输入文件里有opt关键词，为什么出现错误
以下是我的高斯输入文件头部
%nproc=32
%mem=128GB
#opt=(gdiis,maxstep=2,notrust) freq b3lyp/6-31g(d,p) em=gd3bj int=ultrafine nosymm
.err文件
Error: segmentation violation
   rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
   rdx 0000000000007eb6, rsp 00007ffd34ced048, rbp 00007ffd34ced5c0
   rsi 000000000000000b, rdi 0000000000007eb6, r8  0000000000000020
   r9  00002b3c039af470, r10 00007ffd34cecaa0, r11 0000000000000206
   r12 00007ffd34ced608, r13 0000000000000000, r14 0000000000000000
   r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf6d0) [0x2b3c0334d6d0]
  /lib64/libc.so.6(kill+0x7) [0x2b3c03892547]
  /home/lisheng/gaussian//g16/l101.exe() [0x4e93f9]
  /home/lisheng/gaussian//g16/l101.exe() [0x501c1a]
  /home/lisheng/gaussian//g16/l101.exe() [0x52c8ac]
  /home/lisheng/gaussian//g16/l101.exe() [0x513396]
  /home/lisheng/gaussian//g16/l101.exe() [0x512bfc]
  /home/lisheng/gaussian//g16/l101.exe() [0x5c85b3]
  /home/lisheng/gaussian//g16/l101.exe() [0x5614f5]
  /home/lisheng/gaussian//g16/l101.exe() [0x458df9]
  /home/lisheng/gaussian//g16/l101.exe() [0x4535ec]
  /home/lisheng/gaussian//g16/l101.exe() [0x450beb]
  /home/lisheng/gaussian//g16/l101.exe() [0x450af4]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b3c0387e445]
  /home/lisheng/gaussian//g16/l101.exe() [0x4509e9]
forrtl: severe (24): end-of-file during read, unit -4, file /proc/32434/fd/0
Image              PC                Routine            Line        Source            
molclus            000000000041DBEB  Unknown               Unknown  Unknown
molclus            0000000000449368  Unknown               Unknown  Unknown
molclus            00000000004125E8  Unknown               Unknown  Unknown
molclus            000000000040EF94  Unknown               Unknown  Unknown
molclus            0000000000404422  Unknown               Unknown  Unknown
libc-2.17.so       00002AD0FFD11445  __libc_start_main     Unknown  Unknown
molclus            0000000000404329  Unknown               Unknown   
.out文件
Molclus: A flexible program for searching cluster configurations and molecular conformations
Molclus official website: http://www.keinsci.com/research/molclus.html
Developed by Tian Lu (sobereva@sina.com)     Last update: 2023-Aug-23
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
P-L-E-A-S-E properly cite this code as mentioned in the official site

Inputted trajectory file: traj.xyz
Loading basic information from the inputted trajectory file ...
There are totally        26 geometries in the inputted trajectory file

Setting file: settings.ini
Loading setting file ...
Program to be invoked: Gaussian
Task: Optimization + Frequency
Totally     6 frames in the inputted trajectory file will be proceeded

Cleaning old output and temporary files...
Deleting gauSP*
All Gaussian temporary files in current folder have been cleaned

                         *** Configuration     1  ***
Current date: 2025-09-18   Time: 17:31:06
Loading geometry         7 from the inputted trajectory file
Generating gau.gjf...
Running Gaussian: "g16" < gau.gjf > gau.out
Error: This Gaussian task did not perform geometry optimization at all! Please check if you omitted "opt" keyword or there is any problem in the template file
Press ENTER button to exit program

wzkchem5

检查高斯输出文件（不是输入文件）的最后几十行，排查错误原因

yangna11

wzkchem5 发表于 2025-9-19 09:19
检查高斯输出文件（不是输入文件）的最后几十行，排查错误原因

好的，谢谢老师

sobereva

如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并清楚、准确反映出帖子具体内容，避免有任何歧义和含糊性，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题 “DFT-结构优化” 改了，以后务必注意！下次将删帖+扣分处理。

molclus做了什么在输出信息里提示得极为清楚，自行看gau.out判断原因。

发帖时不要设花哨的背景，影响阅读

模板文件里不要上来就用maxstep=2，否则达到收敛需要的步数通常非常多

yangna11

sobereva 发表于 2025-9-20 02:54
如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此 ...

好的，谢谢老师，我下次注意

mmnn

请问您最后是如何解决这个问题的呢？