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                  <bond atomRefs2="a95 a112" order="S"/>
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                  <bond atomRefs2="a112 a174" order="S"/>
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                  <bond atomRefs2="a114 a140" order="S"/>
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                  <bond atomRefs2="a115 a150" order="S"/>
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                  <bond atomRefs2="a115 a126" order="S"/>
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                  <bond atomRefs2="a117 a139" order="S"/>
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                  <bond atomRefs2="a119 a214" order="S"/>
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                  <bond atomRefs2="a121 a123" order="S"/>
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                  <bond atomRefs2="a121 a196" order="S"/>
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                  <bond atomRefs2="a123 a148" order="S"/>
                  <bond atomRefs2="a124 a144" order="S"/>
                  <bond atomRefs2="a124 a160" order="S"/>
                  <bond atomRefs2="a124 a198" order="S"/>
                  <bond atomRefs2="a125 a161" order="S"/>
                  <bond atomRefs2="a126 a197" order="S"/>
                  <bond atomRefs2="a127 a132" order="S"/>
                  <bond atomRefs2="a127 a137" order="S"/>
                  <bond atomRefs2="a128 a146" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a137" order="S"/>
                  <bond atomRefs2="a129 a183" order="S"/>
                  <bond atomRefs2="a131 a184" order="S"/>
                  <bond atomRefs2="a134 a144" order="S"/>
                  <bond atomRefs2="a134 a147" order="S"/>
                  <bond atomRefs2="a134 a171" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a209" order="S"/>
                  <bond atomRefs2="a137 a175" order="S"/>
                  <bond atomRefs2="a140 a203" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a141 a194" order="S"/>
                  <bond atomRefs2="a142 a163" order="S"/>
                  <bond atomRefs2="a142 a206" order="S"/>
                  <bond atomRefs2="a144 a154" order="S"/>
                  <bond atomRefs2="a145 a163" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a211" order="S"/>
                  <bond atomRefs2="a147 a172" order="S"/>
                  <bond atomRefs2="a148 a192" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a204" order="S"/>
                  <bond atomRefs2="a151 a210" order="S"/>
                  <bond atomRefs2="a152 a161" order="S"/>
                  <bond atomRefs2="a152 a195" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a155 a181" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a191" order="S"/>
                  <bond atomRefs2="a159 a205" order="S"/>
                  <bond atomRefs2="a160 a202" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a222" order="S"/>
                  <bond atomRefs2="a165 a225" order="S"/>
                  <bond atomRefs2="a165 a224" order="S"/>
                  <bond atomRefs2="a165 a223" order="S"/>
                  <bond atomRefs2="a166 a227" order="S"/>
                  <bond atomRefs2="a166 a228" order="S"/>
                  <bond atomRefs2="a166 a226" order="S"/>
               </bondArray>
               <formula concise="C91H62O63Zr12">
                  <atomArray count="91 62 63 12" elementType="C H O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3195.6238999999796</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/9C8H4O4.C3H7O.4C3HO.4CH.3H2O.7HO.12O.12Zr/c9*9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(2)4;4*1-2-3-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9*1-4H;3H,1-2H3;4*1H;4*1H;3*1H2;7*1H;;;;;;;;;;;;;;;;;;;;;;;;/q2*-4;3*-3;3*-2;6*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;5*+3;+4/p-2">
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               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">948.0000</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">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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>
               <parameter dictRef="v:lvdw">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">12</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="4">PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Zr O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">91.224 16.000 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">12 63 91 62</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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      </module>
   </module>
</module>
