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                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a125 a152" order="S"/>
                  <bond atomRefs2="a125 a139" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a127 a140" order="S"/>
                  <bond atomRefs2="a127 a142" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a127 a133" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a149" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a128 a148" order="S"/>
                  <bond atomRefs2="a129 a142" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a129 a153" order="S"/>
                  <bond atomRefs2="a129 a148" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a144" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a145" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a151" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a150" order="S"/>
                  <bond atomRefs2="a132 a149" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a144" order="S"/>
                  <bond atomRefs2="a133 a149" order="S"/>
                  <bond atomRefs2="a133 a155" order="S"/>
                  <bond atomRefs2="a133 a148" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a150" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a151" order="S"/>
                  <bond atomRefs2="a135 a147" order="S"/>
                  <bond atomRefs2="a136 a159" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a136 a150" order="S"/>
                  <bond atomRefs2="a136 a151" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a139 a152" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a143" order="S"/>
                  <bond atomRefs2="a139 a153" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a153" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a154" order="S"/>
                  <bond atomRefs2="a142 a155" order="S"/>
                  <bond atomRefs2="a142 a148" order="S"/>
                  <bond atomRefs2="a143 a153" order="S"/>
                  <bond atomRefs2="a143 a154" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a159" order="S"/>
                  <bond atomRefs2="a145 a150" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a146 a154" order="S"/>
                  <bond atomRefs2="a146 a155" order="S"/>
                  <bond atomRefs2="a147 a151" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a158" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu159O">
                  <atomArray count="2 3 159 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10143.834800000022</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">-.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">1766.0000</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">159 1 2 3</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">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="13.875644"
                        xFract="0.95418377"
                        y3="14.31912"
                        yFract="0.9846802"
                        z3="3.47332"
                        zFract="0.15787818"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.795455"
                        xFract="0.0547009"
                        y3="10.9684"
                        yFract="0.75426187"
                        z3="1.94534"
                        zFract="0.08842455"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.12087"
                        xFract="0.97104718"
                        y3="3.07772"
                        yFract="0.21164499"
                        z3="1.56103"
                        zFract="0.07095591"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.203779"
                        xFract="0.97674857"
                        y3="8.86623"
                        yFract="0.60970235"
                        z3="2.94375"
                        zFract="0.13380682"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.5896"
                        xFract="0.72821301"
                        y3="0.0515447"
                        yFract="0.00354456"
                        z3="0.414001"
                        zFract="0.01881823"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.7799"
                        xFract="0.74129933"
                        y3="10.4104"
                        yFract="0.71588999"
                        z3="1.42115"
                        zFract="0.06459773"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.6200"
                        xFract="0.79907033"
                        y3="3.30292"
                        yFract="0.22713127"
                        z3="1.5737"
                        zFract="0.07153182"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.5319"
                        xFract="0.72424516"
                        y3="5.78722"
                        yFract="0.39796866"
                        z3="1.80306"
                        zFract="0.08195727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="14.0233"
                        xFract="0.9643376"
                        y3="13.0674"
                        yFract="0.89860341"
                        z3="1.4357"
                        zFract="0.06525909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.7858"
                        xFract="0.87923867"
                        y3="0.881044"
                        yFract="0.06058658"
                        z3="1.36923"
                        zFract="0.06223773"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.766401"
                        xFract="0.05270295"
                        y3="6.60694"
                        yFract="0.45433819"
                        z3="2.69992"
                        zFract="0.12272364"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.0319"
                        xFract="0.89616219"
                        y3="11.1783"
                        yFract="0.76869603"
                        z3="2.8478"
                        zFract="0.12944545"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.89871"
                        xFract="0.13056823"
                        y3="13.0641"
                        yFract="0.89837648"
                        z3="1.04878"
                        zFract="0.04767182"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.726925"
                        xFract="0.04998831"
                        y3="0.765224"
                        yFract="0.05262201"
                        z3="1.30611"
                        zFract="0.05936864"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.76175"
                        xFract="0.12114993"
                        y3="2.8759"
                        yFract="0.19776647"
                        z3="0.399716"
                        zFract="0.01816891"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.8868"
                        xFract="0.12974922"
                        y3="8.68852"
                        yFract="0.5974818"
                        z3="1.71368"
                        zFract="0.07789455"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.99112"
                        xFract="0.27445659"
                        y3="14.050538"
                        yFract="0.96621067"
                        z3="1.89014"
                        zFract="0.08591545"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.99789"
                        xFract="0.20615533"
                        y3="10.8116"
                        yFract="0.74347924"
                        z3="0.797453"
                        zFract="0.03624786"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.88207"
                        xFract="0.19819076"
                        y3="1.78728"
                        yFract="0.12290554"
                        z3="2.20583"
                        zFract="0.100265"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.98947"
                        xFract="0.20557631"
                        y3="6.37365"
                        yFract="0.43829558"
                        z3="1.42625"
                        zFract="0.06482955"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.13879"
                        xFract="0.422145"
                        y3="13.8929"
                        yFract="0.95537041"
                        z3="0.66238"
                        zFract="0.03010818"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.9830"
                        xFract="0.34266501"
                        y3="1.6329"
                        yFract="0.11228932"
                        z3="0.894423"
                        zFract="0.04065559"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.90521"
                        xFract="0.26854883"
                        y3="3.95147"
                        yFract="0.27172999"
                        z3="1.18179"
                        zFract="0.05371773"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.07772"
                        xFract="0.28041179"
                        y3="8.54236"
                        yFract="0.58743084"
                        z3="0.552048"
                        zFract="0.02509309"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.31616"
                        xFract="0.57187579"
                        y3="0.273995"
                        yFract="0.01884176"
                        z3="1.4262"
                        zFract="0.06482727"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.24439"
                        xFract="0.42940678"
                        y3="9.50366"
                        yFract="0.65353638"
                        z3="1.45926"
                        zFract="0.06633"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.1651"
                        xFract="0.49272107"
                        y3="2.64923"
                        yFract="0.18217909"
                        z3="1.64709"
                        zFract="0.07486773"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.31289"
                        xFract="0.50288411"
                        y3="7.19112"
                        yFract="0.49451038"
                        z3="1.14402"
                        zFract="0.05200091"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.49461"
                        xFract="0.65291404"
                        y3="12.5536"
                        yFract="0.86327102"
                        z3="1.37675"
                        zFract="0.06257955"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.44364"
                        xFract="0.64940899"
                        y3="2.37793"
                        yFract="0.16352266"
                        z3="0.624732"
                        zFract="0.02839691"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.3457"
                        xFract="0.57390716"
                        y3="4.78279"
                        yFract="0.32889721"
                        z3="0.863049"
                        zFract="0.0392295"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.53475"
                        xFract="0.65567434"
                        y3="8.2093"
                        yFract="0.56452737"
                        z3="2.0537"
                        zFract="0.09335"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.846598"
                        xFract="0.95218637"
                        y3="0.974801"
                        yFract="0.06703395"
                        z3="5.58992"
                        zFract="0.25408727"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.697043"
                        xFract="0.04793342"
                        y3="2.04803"
                        yFract="0.14083649"
                        z3="3.50398"
                        zFract="0.15927182"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.144457"
                        xFract="0.97266918"
                        y3="5.66272"
                        yFract="0.38940719"
                        z3="5.91672"
                        zFract="0.26894182"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.085979"
                        xFract="0.96864784"
                        y3="10.0843"
                        yFract="0.69346514"
                        z3="5.14031"
                        zFract="0.23365045"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.7208"
                        xFract="0.80600202"
                        y3="13.3351"
                        yFract="0.91701228"
                        z3="2.31865"
                        zFract="0.10539318"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.5524"
                        xFract="0.72565488"
                        y3="1.17218"
                        yFract="0.08060708"
                        z3="2.51227"
                        zFract="0.11419409"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.5891"
                        xFract="0.79694543"
                        y3="4.63299"
                        yFract="0.31859594"
                        z3="3.67395"
                        zFract="0.16699773"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.7180"
                        xFract="0.80580948"
                        y3="9.06521"
                        yFract="0.62338557"
                        z3="3.2171"
                        zFract="0.14623182"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.7476"
                        xFract="0.87661178"
                        y3="2.16216"
                        yFract="0.14868485"
                        z3="3.51646"
                        zFract="0.15983909"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.9140"
                        xFract="0.88805458"
                        y3="12.4197"
                        yFract="0.85406315"
                        z3="4.99901"
                        zFract="0.22722773"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="14.1021"
                        xFract="0.96975643"
                        y3="4.53052"
                        yFract="0.31154941"
                        z3="3.63334"
                        zFract="0.16515182"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.7989"
                        xFract="0.88013952"
                        y3="6.6854"
                        yFract="0.45973363"
                        z3="2.93898"
                        zFract="0.13359"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.83617"
                        xFract="0.12626755"
                        y3="14.23305"
                        yFract="0.97876144"
                        z3="3.26355"
                        zFract="0.14834318"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.95201"
                        xFract="0.20300031"
                        y3="11.9864"
                        yFract="0.82426649"
                        z3="3.02435"
                        zFract="0.13747045"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.73732"
                        xFract="0.11946995"
                        y3="4.28919"
                        yFract="0.29495391"
                        z3="2.39178"
                        zFract="0.10871727"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.750941"
                        xFract="0.05163982"
                        y3="7.78035"
                        yFract="0.53502985"
                        z3="5.01447"
                        zFract="0.22793045"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="5.06881"
                        xFract="0.34856589"
                        y3="12.9490"
                        yFract="0.89046142"
                        z3="4.02454"
                        zFract="0.18293364"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.96163"
                        xFract="0.27242866"
                        y3="0.656712"
                        yFract="0.04515999"
                        z3="4.1836"
                        zFract="0.19016364"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.99723"
                        xFract="0.27487675"
                        y3="5.2404"
                        yFract="0.36036559"
                        z3="3.35178"
                        zFract="0.15235364"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.0625"
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         </module>
      </module>
   </module>
</module>
