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                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a167" order="S"/>
                  <bond atomRefs2="a131 a161" order="S"/>
                  <bond atomRefs2="a132 a171" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a151" order="S"/>
                  <bond atomRefs2="a133 a164" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a134 a154" order="S"/>
                  <bond atomRefs2="a134 a140" order="S"/>
                  <bond atomRefs2="a134 a144" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a167" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a135 a149" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a171" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a144" order="S"/>
                  <bond atomRefs2="a138 a158" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a148" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a139 a158" order="S"/>
                  <bond atomRefs2="a140 a154" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a158" order="S"/>
                  <bond atomRefs2="a140 a153" order="S"/>
                  <bond atomRefs2="a141 a155" order="S"/>
                  <bond atomRefs2="a141 a153" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a142 a154" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a176" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a151" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a165" order="S"/>
                  <bond atomRefs2="a143 a167" order="S"/>
                  <bond atomRefs2="a143 a169" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a144 a154" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a158" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a165" order="S"/>
                  <bond atomRefs2="a145 a167" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a145 a164" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a146 a158" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a169" order="S"/>
                  <bond atomRefs2="a148 a156" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a167" order="S"/>
                  <bond atomRefs2="a149 a169" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a154" 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="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a168" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a170" order="S"/>
                  <bond atomRefs2="a161 a166" order="S"/>
                  <bond atomRefs2="a161 a168" order="S"/>
                  <bond atomRefs2="a162 a170" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
                  <bond atomRefs2="a166 a170" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a172 a175" order="S"/>
                  <bond atomRefs2="a173 a176" order="S"/>
                  <bond atomRefs2="a173 a177" order="S"/>
                  <bond atomRefs2="a174 a178" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a179" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu171O2">
                  <atomArray count="3 3 171 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10934.396900000027</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">1908.0000</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>
               </module>
               <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>
               </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="13.849466"
                        xFract="0.95238359"
                        y3="14.426839"
                        yFract="0.99208769"
                        z3="0.28169"
                        zFract="0.01280409"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.666946"
                        xFract="0.93983227"
                        y3="10.2022"
                        yFract="0.70157275"
                        z3="0.853814"
                        zFract="0.03880973"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.338245"
                        xFract="0.02326003"
                        y3="4.02424"
                        yFract="0.27673415"
                        z3="0.712915"
                        zFract="0.03240523"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.259415"
                        xFract="0.98057448"
                        y3="6.42471"
                        yFract="0.44180681"
                        z3="1.29169"
                        zFract="0.05871318"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.4486"
                        xFract="0.7872837"
                        y3="0.334091"
                        yFract="0.02297437"
                        z3="0.982671"
                        zFract="0.04466686"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.3594"
                        xFract="0.7811497"
                        y3="10.6451"
                        yFract="0.73202957"
                        z3="1.62675"
                        zFract="0.07394318"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.7534"
                        xFract="0.73947701"
                        y3="2.73556"
                        yFract="0.18811573"
                        z3="1.54066"
                        zFract="0.07003"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.5433"
                        xFract="0.7250291"
                        y3="6.29291"
                        yFract="0.43274334"
                        z3="1.38545"
                        zFract="0.062975"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.3046"
                        xFract="0.84614809"
                        y3="12.4939"
                        yFract="0.85916564"
                        z3="0.319382"
                        zFract="0.01451736"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.1388"
                        xFract="0.90351336"
                        y3="2.21949"
                        yFract="0.15262725"
                        z3="0.803849"
                        zFract="0.03653859"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.4785"
                        xFract="0.85810663"
                        y3="4.59143"
                        yFract="0.31573799"
                        z3="1.36404"
                        zFract="0.06200182"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.1644"
                        xFract="0.83650698"
                        y3="8.17827"
                        yFract="0.56239354"
                        z3="1.14995"
                        zFract="0.05227045"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="14.395325"
                        xFract="0.98992057"
                        y3="12.4716"
                        yFract="0.85763214"
                        z3="1.71423"
                        zFract="0.07791955"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.0199"
                        xFract="0.07013527"
                        y3="1.66179"
                        yFract="0.114276"
                        z3="0.102941"
                        zFract="0.00467914"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.1497"
                        xFract="0.14782801"
                        y3="5.52851"
                        yFract="0.38017799"
                        z3="1.4280"
                        zFract="0.06490909"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.48754"
                        xFract="0.10229338"
                        y3="9.81812"
                        yFract="0.67516079"
                        z3="0.199687"
                        zFract="0.00907668"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.38047"
                        xFract="0.09493052"
                        y3="14.403532"
                        yFract="0.99048494"
                        z3="1.76058"
                        zFract="0.08002636"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.39421"
                        xFract="0.16464218"
                        y3="12.0242"
                        yFract="0.82686587"
                        z3="1.13333"
                        zFract="0.051515"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.76838"
                        xFract="0.19037266"
                        y3="3.14981"
                        yFract="0.21660238"
                        z3="1.00453"
                        zFract="0.04566045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.9675"
                        xFract="0.27283232"
                        y3="7.32206"
                        yFract="0.50351471"
                        z3="1.20147"
                        zFract="0.05461227"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.38879"
                        xFract="0.3705699"
                        y3="13.7251"
                        yFract="0.94383134"
                        z3="0.400214"
                        zFract="0.01819155"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.41558"
                        xFract="0.23487854"
                        y3="0.786191"
                        yFract="0.05406385"
                        z3="0.509877"
                        zFract="0.02317623"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.5459"
                        xFract="0.31260704"
                        y3="4.90516"
                        yFract="0.3373122"
                        z3="0.742471"
                        zFract="0.03374868"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.73865"
                        xFract="0.39462865"
                        y3="9.18658"
                        yFract="0.6317318"
                        z3="1.02592"
                        zFract="0.04663273"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.37978"
                        xFract="0.50748393"
                        y3="13.626774"
                        yFract="0.93706977"
                        z3="1.88365"
                        zFract="0.08562045"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.36098"
                        xFract="0.50619111"
                        y3="11.2603"
                        yFract="0.77433491"
                        z3="0.943261"
                        zFract="0.0428755"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.19423"
                        xFract="0.35719063"
                        y3="2.52886"
                        yFract="0.17390163"
                        z3="0.362381"
                        zFract="0.01647186"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.27197"
                        xFract="0.43130337"
                        y3="6.73195"
                        yFract="0.46293472"
                        z3="0.574306"
                        zFract="0.02610482"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.80232"
                        xFract="0.67407427"
                        y3="12.9495"
                        yFract="0.8904958"
                        z3="1.05027"
                        zFract="0.04773955"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.09796"
                        xFract="0.62563768"
                        y3="0.877801"
                        yFract="0.06036357"
                        z3="1.72106"
                        zFract="0.07823"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.87128"
                        xFract="0.61004962"
                        y3="4.46714"
                        yFract="0.30719097"
                        z3="1.64125"
                        zFract="0.07460227"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.81213"
                        xFract="0.67474888"
                        y3="8.72867"
                        yFract="0.60024279"
                        z3="1.86544"
                        zFract="0.08479273"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.888087"
                        xFract="0.95503943"
                        y3="13.1792"
                        yFract="0.90629154"
                        z3="4.16915"
                        zFract="0.18950682"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.564011"
                        xFract="0.03878524"
                        y3="2.26795"
                        yFract="0.15595969"
                        z3="2.45839"
                        zFract="0.111745"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.422082"
                        xFract="0.99176057"
                        y3="4.69017"
                        yFract="0.32252803"
                        z3="3.1073"
                        zFract="0.14124091"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.961511"
                        xFract="0.96008857"
                        y3="8.42762"
                        yFract="0.57954054"
                        z3="2.75068"
                        zFract="0.12503091"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.8245"
                        xFract="0.81313314"
                        y3="13.0167"
                        yFract="0.89511693"
                        z3="2.63005"
                        zFract="0.11954773"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.9260"
                        xFract="0.75134616"
                        y3="1.01467"
                        yFract="0.06977562"
                        z3="3.49396"
                        zFract="0.15881636"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.7441"
                        xFract="0.73883748"
                        y3="4.60422"
                        yFract="0.31661752"
                        z3="3.25842"
                        zFract="0.14811"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.6740"
                        xFract="0.80278374"
                        y3="8.91229"
                        yFract="0.61286975"
                        z3="3.5757"
                        zFract="0.16253182"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.3737"
                        xFract="0.91966668"
                        y3="0.459255"
                        yFract="0.0315815"
                        z3="2.63114"
                        zFract="0.11959727"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.2780"
                        xFract="0.9130857"
                        y3="10.8359"
                        yFract="0.74515027"
                        z3="3.23958"
                        zFract="0.14725364"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.6348"
                        xFract="0.86885489"
                        y3="2.82803"
                        yFract="0.1944746"
                        z3="3.24484"
                        zFract="0.14749273"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.4226"
                        xFract="0.85426257"
                        y3="6.46689"
                        yFract="0.44470739"
                        z3="3.00525"
                        zFract="0.13660227"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.826464"
                        xFract="0.05683329"
                        y3="0.511008"
                        yFract="0.03514039"
                        z3="4.22857"
                        zFract="0.19220773"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.06816"
                        xFract="0.07345396"
                        y3="10.3535"
                        yFract="0.71197716"
                        z3="2.47663"
                        zFract="0.11257409"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="2.27667"
                        xFract="0.15655933"
                        y3="3.75241"
                        yFract="0.25804126"
                        z3="3.44866"
                        zFract="0.15675727"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.65488"
                        xFract="0.11380082"
                        y3="7.92576"
                        yFract="0.54502923"
                        z3="1.85632"
                        zFract="0.08437818"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.78791"
                        xFract="0.12294887"
                        y3="12.6273"
                        yFract="0.86833914"
                        z3="3.48505"
                        zFract="0.15841136"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="2.96271"
                        xFract="0.20373611"
                        y3="1.44236"
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                  <bond atomRefs2="a174 a178" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a179" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu171O2">
                  <atomArray count="3 3 171 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10934.396900000027</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
