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<p>I'm attempting to do something very simple: Optimize Cl2 at the level of CCSD(T). I'm using the optg command. The output for the optg step is not informative:</p>
<p> </p>
<p> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner</p>
<p><br>
BFGS update of hessian</p>
<p> *** Long output written to logfile /home/ghoffman/xecl2/cl2pb1opts1.log ***</p>
<p><br>
Geometry optimization using default procedure for command CCSD(T)</p>
<p> Geometry written to block 1 of record 700<br>
Starting numerical gradient for CCSD(T)</p>
<p> ERROR EXIT<br>
CURRENT STACK: MAIN<br>
</p>
<p>Any suggestions? Input file follows below.</p>
<p> </p>
<div style="FONT-FAMILY: Tahoma; FONT-SIZE: 13px">
<p>Gerald J. Hoffman</p>
<p>Assistant Professor of Chemistry</p>
<p>Edinboro University of Pennsylvania</p>
<p>230 Scotland Road</p>
<p>Edinboro, PA 16444</p>
<p> </p>
<p>814-732-2813</p>
<p> </p>
<p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p>
<p> </p>
<p>***,Cl2 (siglet ground state)</p>
<p>memory,500,M<br>
symmetry, x,y,z;<br>
geometry={<br>
angstrom<br>
Cl1<br>
Cl2,Cl1,rad<br>
}<br>
rad=1.8</p>
<p>basis<br>
s,Cl,105819.0,15872.00,3619.650,1030.800,339.9080,124.5380,124.5380,49.51350,20.80560,6.583460,2.564680;0.559763,0.183273,0.048300,0.0127300;<br>
c,1.6,0.000738,0.005718,0.029495,0.117286,0.362949,0.584149;<br>
c,7.9,0.134177,0.624250,0.291756;<br>
c,10.10,1.00;<br>
c,11.11,1.00;<br>
c,12.12,1.00;<br>
c,13.13,1.00;<br>
c,14.14,1.00;<br>
c,15.15,1.00;<br>
p,Cl,589.776,139.8490,45.14130,16.87330,6.741100,6.741100,2.771520,1.023870,0.381368,0.109437,0.048300,0.0213200;<br>
c,1.5,0.002391,0.018504,0.081377,0.221552,0.772569;<br>
c,6.7,-1.572244,0.992389;<br>
c,8.8,1.00;<br>
c,9.9,1.00;<br>
c,10.10,1.00;<br>
c,11.11,1.00;<br>
c,12.12,1.00;<br>
d,Cl,3.000,0.7500,0.1875;<br>
c,1.1,1.00;<br>
c,2.2,1.00;<br>
c,3.3,1.00;<br>
f,Cl,0.70000;<br>
c,1.1,1.00<br>
end</p>
<p>int</p>
<p>{hf;wf,34,1,0}</p>
<p>{multi;<br>
occ,5,2,2,0,5,2,2,0;<br>
closed,3,0,0,0,3,0,0,0;<br>
wf,34,1,0;}</p>
<p><br>
{ccsd(t);wf,34,1,0;orbital,ignore_error}<br>
<br>
optg<br>
</p>
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