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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="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <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">0.1000</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">980.0000</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="8">PAW_PBE Ti_sv 26Sep2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE S 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="8">Ti O C H S H C H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="8">12.00 6.00 4.00 1.00 6.00 1.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">40 80 1 2 1 1 1 3</array>
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                  <bond atomRefs2="a32 a103" order="S"/>
                  <bond atomRefs2="a32 a106" order="S"/>
                  <bond atomRefs2="a32 a112" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a113" order="S"/>
                  <bond atomRefs2="a33 a104" order="S"/>
                  <bond atomRefs2="a33 a107" order="S"/>
                  <bond atomRefs2="a33 a118" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a34 a105" order="S"/>
                  <bond atomRefs2="a34 a108" order="S"/>
                  <bond atomRefs2="a34 a114" order="S"/>
                  <bond atomRefs2="a34 a99" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a109" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a35 a120" order="S"/>
                  <bond atomRefs2="a35 a115" order="S"/>
                  <bond atomRefs2="a36 a116" order="S"/>
                  <bond atomRefs2="a36 a106" order="S"/>
                  <bond atomRefs2="a36 a101" order="S"/>
                  <bond atomRefs2="a36 a91" order="S"/>
                  <bond atomRefs2="a37 a117" order="S"/>
                  <bond atomRefs2="a37 a112" order="S"/>
                  <bond atomRefs2="a37 a102" order="S"/>
                  <bond atomRefs2="a37 a107" order="S"/>
                  <bond atomRefs2="a38 a108" order="S"/>
                  <bond atomRefs2="a38 a118" order="S"/>
                  <bond atomRefs2="a38 a103" order="S"/>
                  <bond atomRefs2="a38 a93" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a119" order="S"/>
                  <bond atomRefs2="a39 a114" order="S"/>
                  <bond atomRefs2="a39 a104" order="S"/>
                  <bond atomRefs2="a39 a109" order="S"/>
                  <bond atomRefs2="a40 a120" order="S"/>
                  <bond atomRefs2="a40 a105" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
                  <bond atomRefs2="a40 a95" order="S"/>
                  <bond atomRefs2="a40 a110" order="S"/>
                  <bond atomRefs2="a121 a126" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
               </bondArray>
               <formula concise="C2H6O80STi40">
                  <atomArray count="2 6 80 1 40" elementType="C H O S Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3250.718400000009</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
