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                  <bond atomRefs2="a195 a226" order="S"/>
                  <bond atomRefs2="a196 a226" order="S"/>
                  <bond atomRefs2="a197 a228" order="S"/>
                  <bond atomRefs2="a198 a229" order="S"/>
                  <bond atomRefs2="a199 a229" order="S"/>
                  <bond atomRefs2="a200 a231" order="S"/>
                  <bond atomRefs2="a201 a232" order="S"/>
                  <bond atomRefs2="a202 a232" order="S"/>
                  <bond atomRefs2="a203 a234" order="S"/>
                  <bond atomRefs2="a204 a235" order="S"/>
                  <bond atomRefs2="a205 a235" order="S"/>
                  <bond atomRefs2="a206 a237" order="S"/>
                  <bond atomRefs2="a207 a238" order="S"/>
                  <bond atomRefs2="a208 a238" order="S"/>
                  <bond atomRefs2="a209 a238" order="S"/>
                  <bond atomRefs2="a210 a227" order="S"/>
                  <bond atomRefs2="a211 a227" order="S"/>
                  <bond atomRefs2="a212 a227" order="S"/>
                  <bond atomRefs2="a213 a230" order="S"/>
                  <bond atomRefs2="a214 a230" order="S"/>
                  <bond atomRefs2="a215 a230" order="S"/>
                  <bond atomRefs2="a216 a233" order="S"/>
                  <bond atomRefs2="a217 a233" order="S"/>
                  <bond atomRefs2="a218 a233" order="S"/>
                  <bond atomRefs2="a219 a236" order="S"/>
                  <bond atomRefs2="a220 a236" order="S"/>
                  <bond atomRefs2="a221 a236" order="S"/>
                  <bond atomRefs2="a222 a239" order="S"/>
                  <bond atomRefs2="a223 a239" order="S"/>
                  <bond atomRefs2="a224 a239" order="S"/>
                  <bond atomRefs2="a225 a226" order="S"/>
                  <bond atomRefs2="a225 a227" order="S"/>
                  <bond atomRefs2="a226 a228" order="S"/>
                  <bond atomRefs2="a228 a229" order="S"/>
                  <bond atomRefs2="a228 a230" order="S"/>
                  <bond atomRefs2="a229 a231" order="S"/>
                  <bond atomRefs2="a231 a233" order="S"/>
                  <bond atomRefs2="a231 a232" order="S"/>
                  <bond atomRefs2="a232 a234" order="S"/>
                  <bond atomRefs2="a234 a236" order="S"/>
                  <bond atomRefs2="a234 a235" order="S"/>
                  <bond atomRefs2="a235 a237" order="S"/>
                  <bond atomRefs2="a237 a238" order="S"/>
                  <bond atomRefs2="a237 a239" order="S"/>
               </bondArray>
               <formula concise="C15H32Ru192">
                  <atomArray count="15 32 192" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19585.600499999942</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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-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">1628.0000</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>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="3">PAW_PBE Ru 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ru H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">101.07 1.00 12.01</array>
                  <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">192 32 15</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">18.7899500611</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">18.78995006116521</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.78291458"
                        xFract="-0.0000"
                        y3="1.35604784"
                        yFract="0.08333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="3.13165834"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="3.13165834"
                        xFract="0.08333333"
                        y3="2.71209568"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.4804021"
                        xFract="0.2500"
                        y3="1.35604784"
                        yFract="0.08333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="7.82914586"
                        xFract="0.41666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="7.82914586"
                        xFract="0.33333333"
                        y3="2.71209568"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="21.9216084"
                        xFract="1.0000"
                        y3="5.42419136"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="5.4804021"
                        xFract="0.16666667"
                        y3="4.06814352"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="5.4804021"
                        xFract="0.08333333"
                        y3="6.7802392"
                        yFract="0.41666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="7.82914586"
                        xFract="0.2500"
                        y3="5.42419136"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="10.17788962"
                        xFract="0.41666667"
                        y3="4.06814352"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="10.17788962"
                        xFract="0.33333333"
                        y3="6.7802392"
                        yFract="0.41666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="2.34874376"
                        xFract="0.08333333"
                        y3="1.35604784"
                        yFract="0.08333333"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="4.69748751"
                        xFract="0.16666667"
                        y3="2.71209568"
                        yFract="0.16666667"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="4.69748751"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="7.04623127"
                        xFract="0.33333333"
                        y3="1.35604784"
                        yFract="0.08333333"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.39497503"
                        xFract="0.41666667"
                        y3="2.71209568"
                        yFract="0.16666667"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a19"
                        x3="21.13869382"
                        xFract="1.0000"
                        y3="4.06814352"
                        yFract="0.2500"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a20"
                        x3="4.69748751"
                        xFract="0.08333333"
                        y3="5.42419136"
                        yFract="0.33333333"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a21"
                        x3="7.04623127"
                        xFract="0.16666667"
                        y3="6.7802392"
                        yFract="0.41666667"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="7.04623127"
                        xFract="0.2500"
                        y3="4.06814352"
                        yFract="0.2500"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="9.39497503"
                        xFract="0.33333333"
                        y3="5.42419136"
                        yFract="0.33333333"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="11.74371879"
                        xFract="0.41666667"
                        y3="6.7802392"
                        yFract="0.41666667"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="0.78346759"
                        xFract="0.00000909"
                        y3="1.35670985"
                        yFract="0.08337402"
                        z3="4.27021282"
                        zFract="0.21351064"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="3.13120252"
                        xFract="0.1666413"
                        y3="0.00003598"
                        yFract="0.00000221"
                        z3="4.27074195"
                        zFract="0.2135371"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="3.13069833"
                        xFract="0.08327116"
                        y3="2.71245632"
                        yFract="0.16668883"
                        z3="4.2719112"
                        zFract="0.21359556"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="5.47989976"
                        xFract="0.24998638"
                        y3="1.3556211"
                        yFract="0.08330711"
                        z3="4.27170819"
                        zFract="0.21358541"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="7.82766079"
                        xFract="0.41659544"
                        y3="-0.00025423"
                        yFract="-0.00001562"
                        z3="4.26957945"
                        zFract="0.21347897"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="7.82915199"
                        xFract="0.33336224"
                        y3="2.71116562"
                        yFract="0.16660951"
                        z3="4.26963182"
                        zFract="0.21348159"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="3.13171401"
                        xFract="0.00001316"
                        y3="5.42385937"
                        yFract="0.33331293"
                        z3="4.27000396"
                        zFract="0.2135002"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.48109565"
                        xFract="0.16669354"
                        y3="4.06847026"
                        yFract="0.25002008"
                        z3="4.27151021"
                        zFract="0.21357551"/>
                  <atom elementType="Ru"
                        id="a33"
                        x3="5.48107261"
                        xFract="0.08343324"
                        y3="6.77814912"
                        yFract="0.41653822"
                        z3="4.26955173"
                        zFract="0.21347759"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="7.83049814"
                        xFract="0.25007574"
                        y3="5.42406867"
                        yFract="0.33332579"
                        z3="4.27610646"
                        zFract="0.21380532"/>
                  <atom elementType="Ru"
                        id="a35"
                        x3="10.17762389"
                        xFract="0.41668059"
                        y3="4.06723"
                        yFract="0.24994386"
                        z3="4.27080518"
                        zFract="0.21354026"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="10.17953712"
                        xFract="0.33341181"
                        y3="6.78053881"
                        yFract="0.41668508"
                        z3="4.27339206"
                        zFract="0.2136696"/>
                  <atom elementType="Ru"
                        id="a37"
                        x3="9.39561982"
                        xFract="0.00005942"
                        y3="16.27175712"
                        yFract="0.99994979"
                        z3="6.32776678"
                        zFract="0.31638834"/>
                  <atom elementType="Ru"
                        id="a38"
                        x3="2.34871564"
                        xFract="0.08333825"
                        y3="1.35583927"
                        yFract="0.08332052"
                        z3="6.33016675"
                        zFract="0.31650834"/>
                  <atom elementType="Ru"
                        id="a39"
                        x3="4.69700474"
                        xFract="0.16665636"
                        y3="2.71159486"
                        yFract="0.16663589"
                        z3="6.33086547"
                        zFract="0.31654327"/>
                  <atom elementType="Ru"
                        id="a40"
                        x3="4.69618344"
                        xFract="0.24992102"
                        y3="0.00031176"
                        yFract="0.00001916"
                        z3="6.33296283"
                        zFract="0.31664814"/>
                  <atom elementType="Ru"
                        id="a41"
                        x3="7.04582364"
                        xFract="0.33330856"
                        y3="1.3561479"
                        yFract="0.08333948"
                        z3="6.3301815"
                        zFract="0.31650908"/>
                  <atom elementType="Ru"
                        id="a42"
                        x3="9.38920876"
                        xFract="0.41660476"
                        y3="2.7041229"
                        yFract="0.16617671"
                        z3="6.32849579"
                        zFract="0.31642479"/>
                  <atom elementType="Ru"
                        id="a43"
                        x3="2.34838057"
                        xFract="-0.000005"
                        y3="4.06767718"
                        yFract="0.24997134"
                        z3="6.33253789"
                        zFract="0.31662689"/>
                  <atom elementType="Ru"
                        id="a44"
                        x3="4.69759165"
                        xFract="0.08334247"
                        y3="5.42407437"
                        yFract="0.33332614"
                        z3="6.32994512"
                        zFract="0.31649726"/>
                  <atom elementType="Ru"
                        id="a45"
                        x3="7.04575894"
                        xFract="0.16658863"
                        y3="6.78196067"
                        yFract="0.41677246"
                        z3="6.32996849"
                        zFract="0.31649842"/>
                  <atom elementType="Ru"
                        id="a46"
                        x3="7.04372933"
                        xFract="0.24993014"
                        y3="4.06608353"
                        yFract="0.24987341"
                        z3="6.33147327"
                        zFract="0.31657366"/>
                  <atom elementType="Ru"
                        id="a47"
                        x3="9.3851187"
                        xFract="0.33270206"
                        y3="5.4276645"
                        yFract="0.33354677"
                        z3="6.33153936"
                        zFract="0.31657697"/>
                  <atom elementType="Ru"
                        id="a48"
                        x3="11.74440622"
                        xFract="0.41647218"
                        y3="6.78775958"
                        yFract="0.41712882"
                        z3="6.33396305"
                        zFract="0.31669815"/>
                  <atom elementType="Ru"
                        id="a49"
                        x3="5.4804021"
                        xFract="-0.0000"
                        y3="9.49233488"
                        yFract="0.58333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a50"
                        x3="7.82914586"
                        xFract="0.16666667"
                        y3="8.13628704"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a51"
                        x3="7.82914586"
                        xFract="0.08333333"
                        y3="10.84838273"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a52"
                        x3="10.17788962"
                        xFract="0.2500"
                        y3="9.49233488"
                        yFract="0.58333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a53"
                        x3="12.52663337"
                        xFract="0.41666667"
                        y3="8.13628704"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a54"
                        x3="12.52663337"
                        xFract="0.33333333"
                        y3="10.84838273"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a55"
                        x3="26.61909592"
                        xFract="1.0000"
                        y3="13.56047841"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="10.17788962"
                        xFract="0.16666667"
                        y3="12.20443057"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a57"
                        x3="10.17788962"
                        xFract="0.08333333"
                        y3="14.91652625"
                        yFract="0.91666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a58"
                        x3="12.52663337"
                        xFract="0.2500"
                        y3="13.56047841"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a59"
                        x3="14.87537713"
                        xFract="0.41666667"
                        y3="12.20443057"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a60"
                        x3="14.87537713"
                        xFract="0.33333333"
                        y3="14.91652625"
                        yFract="0.91666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a61"
                        x3="4.69748751"
                        xFract="-0.0000"
                        y3="8.13628704"
                        yFract="0.5000"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a62"
                        x3="7.04623127"
                        xFract="0.08333333"
                        y3="9.49233488"
                        yFract="0.58333333"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a63"
                        x3="9.39497503"
                        xFract="0.16666667"
                        y3="10.84838273"
                        yFract="0.66666667"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a64"
                        x3="9.39497503"
                        xFract="0.2500"
                        y3="8.13628704"
                        yFract="0.5000"
                        z3="2.14395612"
                        zFract="0.10719781"/>
                  <atom elementType="Ru"
                        id="a65"
                        x3="11.74371879"
                        xFract="0.33333333"
                        y3="9.49233488"
                        yFract="0.58333333"
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                  <bond atomRefs2="a220 a236" order="S"/>
                  <bond atomRefs2="a221 a236" order="S"/>
                  <bond atomRefs2="a222 a239" order="S"/>
                  <bond atomRefs2="a223 a239" order="S"/>
                  <bond atomRefs2="a224 a239" order="S"/>
                  <bond atomRefs2="a225 a226" order="S"/>
                  <bond atomRefs2="a225 a227" order="S"/>
                  <bond atomRefs2="a226 a228" order="S"/>
                  <bond atomRefs2="a228 a229" order="S"/>
                  <bond atomRefs2="a228 a230" order="S"/>
                  <bond atomRefs2="a229 a231" order="S"/>
                  <bond atomRefs2="a231 a233" order="S"/>
                  <bond atomRefs2="a231 a232" order="S"/>
                  <bond atomRefs2="a232 a234" order="S"/>
                  <bond atomRefs2="a234 a236" order="S"/>
                  <bond atomRefs2="a234 a235" order="S"/>
                  <bond atomRefs2="a235 a237" order="S"/>
                  <bond atomRefs2="a237 a239" order="S"/>
                  <bond atomRefs2="a237 a238" order="S"/>
               </bondArray>
               <formula concise="C15H32Ru192">
                  <atomArray count="15 32 192" elementType="C H Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19585.600499999942</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
