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                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a178 a179" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a181 a187" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
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                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
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                  <bond atomRefs2="a183 a188" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
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                  <bond atomRefs2="a184 a189" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
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                  <bond atomRefs2="a186 a191" order="S"/>
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                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
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                  <bond atomRefs2="a188 a189" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a189 a194" order="S"/>
                  <bond atomRefs2="a190 a206" order="S"/>
                  <bond atomRefs2="a190 a196" order="S"/>
                  <bond atomRefs2="a190 a191" order="S"/>
                  <bond atomRefs2="a191 a196" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a191 a197" order="S"/>
                  <bond atomRefs2="a192 a198" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a195 a197" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a196 a208" order="S"/>
                  <bond atomRefs2="a196 a207" order="S"/>
                  <bond atomRefs2="a196 a197" order="S"/>
                  <bond atomRefs2="a197 a209" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a209" order="S"/>
                  <bond atomRefs2="a199 a206" order="S"/>
                  <bond atomRefs2="a200 a206" order="S"/>
                  <bond atomRefs2="a201 a207" order="S"/>
                  <bond atomRefs2="a202 a208" order="S"/>
                  <bond atomRefs2="a203 a208" order="S"/>
                  <bond atomRefs2="a204 a209" order="S"/>
                  <bond atomRefs2="a205 a209" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
               </bondArray>
               <formula concise="C4H7Ru198">
                  <atomArray count="4 7 198" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20059.902799999953</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">1607.0000</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">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>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ru 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ru H C</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.00 1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">198 7 4</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
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               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.2425994876</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.242599487463423</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.7000999451</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">60.0</scalar>
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               <atomArray>
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                        x3="2.17566909"
                        xFract="0.12240166"
                        y3="0.32484245"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="3.52921905"
                        xFract="0.12240166"
                        y3="2.66925975"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="4.88276901"
                        xFract="0.12240166"
                        y3="5.01367705"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="6.23631896"
                        xFract="0.12240166"
                        y3="7.35809434"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="7.58986892"
                        xFract="0.12240166"
                        y3="9.70251164"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.94341888"
                        xFract="0.12240166"
                        y3="12.04692894"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="4.88276901"
                        xFract="0.28906833"
                        y3="0.32484245"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="6.23631896"
                        xFract="0.28906833"
                        y3="2.66925975"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="7.58986892"
                        xFract="0.28906833"
                        y3="5.01367705"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="8.94341888"
                        xFract="0.28906833"
                        y3="7.35809434"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="10.29696884"
                        xFract="0.28906833"
                        y3="9.70251164"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="11.65051879"
                        xFract="0.28906833"
                        y3="12.04692894"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="7.58986892"
                        xFract="0.455735"
                        y3="0.32484245"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="8.94341888"
                        xFract="0.455735"
                        y3="2.66925975"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="10.29696884"
                        xFract="0.455735"
                        y3="5.01367705"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="11.65051879"
                        xFract="0.455735"
                        y3="7.35809434"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="13.00406875"
                        xFract="0.455735"
                        y3="9.70251164"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="14.35761871"
                        xFract="0.455735"
                        y3="12.04692894"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
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                        x3="10.29696884"
                        xFract="0.62240166"
                        y3="0.32484245"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
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                  <bond atomRefs2="a161 a195" order="S"/>
                  <bond atomRefs2="a161 a197" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a167" order="S"/>
                  <bond atomRefs2="a161 a166" order="S"/>
                  <bond atomRefs2="a162 a198" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a162 a168" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a169" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a164 a169" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a170" order="S"/>
                  <bond atomRefs2="a165 a171" order="S"/>
                  <bond atomRefs2="a166 a172" order="S"/>
                  <bond atomRefs2="a166 a171" order="S"/>
                  <bond atomRefs2="a166 a195" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a173" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a172" order="S"/>
                  <bond atomRefs2="a168 a174" order="S"/>
                  <bond atomRefs2="a168 a173" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a175" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a176" order="S"/>
                  <bond atomRefs2="a170 a175" order="S"/>
                  <bond atomRefs2="a171 a177" order="S"/>
                  <bond atomRefs2="a171 a176" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a172 a177" order="S"/>
                  <bond atomRefs2="a172 a178" order="S"/>
                  <bond atomRefs2="a172 a173" order="S"/>
                  <bond atomRefs2="a173 a179" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a173 a178" order="S"/>
                  <bond atomRefs2="a174 a180" order="S"/>
                  <bond atomRefs2="a174 a179" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a178 a179" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a181 a187" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a182 a188" order="S"/>
                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a183 a189" order="S"/>
                  <bond atomRefs2="a183 a188" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a184 a189" order="S"/>
                  <bond atomRefs2="a184 a190" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a185 a190" order="S"/>
                  <bond atomRefs2="a185 a191" order="S"/>
                  <bond atomRefs2="a186 a192" order="S"/>
                  <bond atomRefs2="a186 a191" order="S"/>
                  <bond atomRefs2="a187 a193" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
                  <bond atomRefs2="a188 a194" order="S"/>
                  <bond atomRefs2="a188 a189" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a189 a194" order="S"/>
                  <bond atomRefs2="a190 a206" order="S"/>
                  <bond atomRefs2="a190 a196" order="S"/>
                  <bond atomRefs2="a190 a191" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a191 a196" order="S"/>
                  <bond atomRefs2="a191 a197" order="S"/>
                  <bond atomRefs2="a192 a198" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a195 a197" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a196 a208" order="S"/>
                  <bond atomRefs2="a196 a197" order="S"/>
                  <bond atomRefs2="a197 a209" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a209" order="S"/>
                  <bond atomRefs2="a199 a206" order="S"/>
                  <bond atomRefs2="a200 a206" order="S"/>
                  <bond atomRefs2="a201 a207" order="S"/>
                  <bond atomRefs2="a202 a208" order="S"/>
                  <bond atomRefs2="a203 a208" order="S"/>
                  <bond atomRefs2="a204 a209" order="S"/>
                  <bond atomRefs2="a205 a209" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
               </bondArray>
               <formula concise="C4H7Ru198">
                  <atomArray count="4 7 198" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20059.902799999953</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
