06 November 2024 0 1K Report

" Error termination request processed by link 9999.

Error termination via Lnk1e in /opt/g09/l9999.exe at Mon Oct 14 17:51:27 2024.

Job cpu time: 0 days 1 hours 10 minutes 5.8 seconds.

File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1"

I also saw while iterations this line appeared

" New curvilinear step not converged.

ITry= 6 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F"

quite a few times.

calculation line was

" # opt freq b3lyp/6-311++g(d,p) scf=xqc"

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