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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <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>
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-254.15565001</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-254.14383346</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-254.14974173</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4140</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2440243E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.440152227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.728687998</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="1.46609"
                        yFract="0.12500034"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="1.46609"
                        yFract="0.12500034"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        z3="0.0000"
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                        z3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.87499983"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
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                  <bond atomRefs2="a64 a67" order="S"/>
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                  <bond atomRefs2="a80 a83" order="S"/>
               </bondArray>
               <formula concise="C3H6O3Ag72">
                  <atomArray count="3 6 3 72" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7850.540699999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
