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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Hello,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>My problem is as follows: I am trying to do a
straightforward calculation- a UB3LYP geometry optimization of the acetyl
radical followed by a frequency calculation. The input is as follows:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>***,acetyl radical
optimization </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>memory, 200,
M </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>geomtyp=xyz </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>geometry={</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>6</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> acetyl geometry B3LYP/6-311+G(3df,2p)</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2 face=Arial><span lang=PT
style='font-size:10.0pt;font-family:Arial'>C 0.24562300
-0.42653600 -0.00002600</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> O 1.25936600
0.17180800 0.00000000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> C -1.16653600
0.09714700 -0.00004000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> H -1.68126700 -0.29281100
0.87782200</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> H -1.18584800
1.18930400 -0.00101900</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> H -1.68233100
-0.29461800 -0.87640500</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'>}</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> basis=6-311+G(3df,2p) </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>wf,spin=1,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> uks-scf,b3lyp</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> optg</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> frequencies</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>when I run this job, the geometry optimization finishes with
no problems, but I get a message in the .out file that says:</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>? Error</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> ? No convergence</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> ? The problem occurs in uhfpro</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> GA ERROR fehler on processor 0 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I attach the .log file.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Are there any suggestions for tricks to get this calculation
to converge?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks much,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dave g</span></font><font size=2 face="Courier New"><span
style='font-size:10.0pt;font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
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