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                  <bond atomRefs2="a64 a188" order="S"/>
                  <bond atomRefs2="a64 a182" order="S"/>
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                  <bond atomRefs2="a64 a176" order="S"/>
                  <bond atomRefs2="a182 a216" order="S"/>
                  <bond atomRefs2="a183 a214" order="S"/>
                  <bond atomRefs2="a189 a217" order="S"/>
                  <bond atomRefs2="a190 a198" order="S"/>
                  <bond atomRefs2="a191 a199" order="S"/>
                  <bond atomRefs2="a193 a203" order="S"/>
                  <bond atomRefs2="a194 a200" order="S"/>
                  <bond atomRefs2="a194 a197" order="S"/>
                  <bond atomRefs2="a195 a205" order="S"/>
                  <bond atomRefs2="a195 a197" order="S"/>
                  <bond atomRefs2="a196 a205" order="S"/>
                  <bond atomRefs2="a196 a201" order="S"/>
                  <bond atomRefs2="a202 a205" order="S"/>
                  <bond atomRefs2="a204 a205" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a207 a214" order="S"/>
                  <bond atomRefs2="a209 a215" order="S"/>
                  <bond atomRefs2="a211 a216" order="S"/>
                  <bond atomRefs2="a213 a217" order="S"/>
               </bondArray>
               <formula concise="C5H7InO140Zr64">
                  <atomArray count="5 7 1 140 64" elementType="C H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8253.123499999967</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1648.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="7">PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="7">Zr O In H C O C</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="7">12.00 6.00 13.00 1.00 4.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">64 132 1 7 1 8 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <bond atomRefs2="a64 a180" order="S"/>
                  <bond atomRefs2="a64 a176" order="S"/>
                  <bond atomRefs2="a182 a216" order="S"/>
                  <bond atomRefs2="a183 a214" order="S"/>
                  <bond atomRefs2="a189 a217" order="S"/>
                  <bond atomRefs2="a190 a198" order="S"/>
                  <bond atomRefs2="a191 a199" order="S"/>
                  <bond atomRefs2="a193 a203" order="S"/>
                  <bond atomRefs2="a194 a200" order="S"/>
                  <bond atomRefs2="a194 a197" order="S"/>
                  <bond atomRefs2="a195 a205" order="S"/>
                  <bond atomRefs2="a195 a197" order="S"/>
                  <bond atomRefs2="a196 a205" order="S"/>
                  <bond atomRefs2="a196 a201" order="S"/>
                  <bond atomRefs2="a202 a205" order="S"/>
                  <bond atomRefs2="a204 a205" order="S"/>
                  <bond atomRefs2="a206 a214" order="S"/>
                  <bond atomRefs2="a207 a214" order="S"/>
                  <bond atomRefs2="a209 a215" order="S"/>
                  <bond atomRefs2="a211 a216" order="S"/>
                  <bond atomRefs2="a213 a217" order="S"/>
               </bondArray>
               <formula concise="C5H7InO140Zr64">
                  <atomArray count="5 7 1 140 64" elementType="C H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8253.123499999967</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
