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<P><FONT SIZE=2 FACE="Arial">Dear Users,</FONT>
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<P><FONT SIZE=2 FACE="Arial">I just tried running sucrose with the input file given below. The scf works fine with the energy precisely the same as gaussian's. However, upon performing the DMA the calculation apparently goes haywire with the following total monopole:</FONT></P>
<P><FONT SIZE=2 FACE="Arial"> Total multipoles referred to origin at x = 0.000000, y = 0.000000, z = 0.000000</FONT>
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<P><FONT SIZE=2 FACE="Arial"> Q00 = -15.000000</FONT>
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<P><FONT SIZE=2 FACE="Arial">Any ideas what the issue is? I'm currently using Version 2002.6.</FONT>
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<P><FONT SIZE=2 FACE="Arial">Regards,</FONT>
<BR><FONT SIZE=2 FACE="Arial">Ryan P. A. Bettens</FONT>
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<P><FONT SIZE=2 FACE="Arial">***,SUCR08 full calc</FONT>
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<P><FONT SIZE=2 FACE="Arial">basis=6-31g</FONT>
<BR><FONT SIZE=2 FACE="Arial">geomtyp=xyz</FONT>
<BR><FONT SIZE=2 FACE="Arial">geometry={</FONT>
<BR><FONT SIZE=2 FACE="Arial">45</FONT>
<BR><FONT SIZE=2 FACE="Arial"> SUCR08 full calc and dma check</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-0.331437 ,-0.780549 , 0.135286</FONT>
<BR><FONT SIZE=2 FACE="Arial">O, 1.425250 ,-2.737589 ,-0.845246</FONT>
<BR><FONT SIZE=2 FACE="Arial">O, 3.833323 ,-1.862313 , 0.498472</FONT>
<BR><FONT SIZE=2 FACE="Arial">O, 3.641991 , 0.756397 , 1.687921</FONT>
<BR><FONT SIZE=2 FACE="Arial">O, 0.995171 , 0.904417 ,-0.783875</FONT>
<BR><FONT SIZE=2 FACE="Arial">O, 2.813408 , 2.976845 ,-0.982912</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-1.240220 ,-3.361077 ,-0.316447</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-2.021953 , 0.047168 ,-1.258941</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-2.196647 ,-1.355764 , 2.062374</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-4.136603 , 1.012707 , 1.459860</FONT>
<BR><FONT SIZE=2 FACE="Arial">O,-1.140592 , 2.740631 ,-0.322082</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 0.615349 ,-0.456361 ,-0.886269</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 1.846886 ,-1.353188 ,-0.792281</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 2.632129 ,-1.106294 , 0.469514</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 3.013472 , 0.371952 , 0.483488</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 1.774861 , 1.248006 , 0.385455</FONT>
<BR><FONT SIZE=2 FACE="Arial">C, 2.126199 , 2.732010 , 0.234710</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-1.766387 ,-2.288465 ,-1.088995</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-1.656731 ,-0.966824 ,-0.348205</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-2.628372 ,-0.808377 , 0.838507</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-2.887417 , 0.692791 , 0.845946</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-2.871284 , 1.045574 ,-0.630317</FONT>
<BR><FONT SIZE=2 FACE="Arial">C,-2.382011 , 2.418006 ,-0.966724</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 1.420619 ,-3.056013 ,-1.775209</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 3.662676 ,-2.723986 , 0.939686</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 4.340457 , 0.121468 , 1.962313</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 2.174759 , 3.060896 ,-1.725490</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-0.273527 ,-3.194694 ,-0.252680</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-1.403753 ,-0.818883 , 2.284437</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-3.924301 , 1.820973 , 1.977521</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-0.413684 , 2.110806 ,-0.525490</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 0.135279 ,-0.515759 ,-1.855207</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 2.499787 ,-1.152234 ,-1.632665</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 2.026372 ,-1.309454 , 1.343943</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 3.725118 , 0.527003 ,-0.318024</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 1.133163 , 1.128150 , 1.249637</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 2.665510 , 2.993483 , 1.136714</FONT>
<BR><FONT SIZE=2 FACE="Arial">H, 1.224175 , 3.326198 , 0.313887</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-2.826940 ,-2.450599 ,-1.236788</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-1.294208 ,-2.227011 ,-2.061596</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-3.551148 ,-1.306727 , 0.568366</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-2.064706 , 1.138548 , 1.391388</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-3.885648 , 0.940737 ,-0.994941</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-2.281301 , 2.527017 ,-2.039465</FONT>
<BR><FONT SIZE=2 FACE="Arial">H,-3.122385 , 3.160131 ,-0.694587</FONT>
<BR><FONT SIZE=2 FACE="Arial">}</FONT>
<BR><FONT SIZE=2 FACE="Arial">hf</FONT>
<BR><FONT SIZE=2 FACE="Arial">wf,182,1,0</FONT>
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<P><FONT SIZE=2 FACE="Arial">Dma</FONT>
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