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老师好,我做粉煤灰催化葡萄糖生成HMF,下面是葡萄糖和粉煤灰反应复合物的优化,几何优化收敛,但是报错,是哪里出问题了
Item Value Threshold Converged?
Maximum Force 0.000028 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000311 0.001800 YES
RMS Displacement 0.000059 0.001200 YES
Predicted change in Energy=-1.375465D-09
Optimization completed.
但是结尾出现这个,这是报错了吗,哪里出问题了呢
THE MEEK SHALL INHERIT THE EARTH.
(THE REST OF US WILL ESCAPE TO THE STARS)
FChkPn: Coordinates translated and rotated.
FChkPn: Coordinates match /B/ after translation and rotation.
FCkPCM can only use units 1 and IUnit(9).
Error termination via Lnk1e in /work/home/acszwupmqj/apprepo/gaussian/16-hy/scripts/../app/g16/l9999.exe at Tue Jul 14 10:09:16 2026.
Job cpu time: 1 days 12 hours 7 minutes 22.5 seconds.
Elapsed time: 1 days 12 hours 8 minutes 3.0 seconds.
File lengths (MBytes): RWF= 520 Int= 0 D2E= 0 Chk= 32 Scr= 1[/url] |
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