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                  <bond atomRefs2="a123 a146" order="S"/>
                  <bond atomRefs2="a123 a128" order="S"/>
                  <bond atomRefs2="a123 a147" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a124 a146" order="S"/>
                  <bond atomRefs2="a124 a153" order="S"/>
                  <bond atomRefs2="a124 a132" order="S"/>
                  <bond atomRefs2="a124 a136" order="S"/>
                  <bond atomRefs2="a124 a169" order="S"/>
                  <bond atomRefs2="a124 a134" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a130" order="S"/>
                  <bond atomRefs2="a126 a139" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a148" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a157" order="S"/>
                  <bond atomRefs2="a128 a146" order="S"/>
                  <bond atomRefs2="a128 a139" order="S"/>
                  <bond atomRefs2="a128 a147" order="S"/>
                  <bond atomRefs2="a128 a148" order="S"/>
                  <bond atomRefs2="a128 a136" order="S"/>
                  <bond atomRefs2="a128 a138" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a148" order="S"/>
                  <bond atomRefs2="a130 a139" order="S"/>
                  <bond atomRefs2="a131 a142" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a131 a141" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a132 a153" order="S"/>
                  <bond atomRefs2="a132 a170" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a152" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a141" order="S"/>
                  <bond atomRefs2="a133 a152" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a136 a153" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a154" order="S"/>
                  <bond atomRefs2="a136 a157" order="S"/>
                  <bond atomRefs2="a136 a146" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a153" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a137 a152" order="S"/>
                  <bond atomRefs2="a137 a154" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a154" order="S"/>
                  <bond atomRefs2="a140 a165" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a141 a161" order="S"/>
                  <bond atomRefs2="a141 a152" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a161" order="S"/>
                  <bond atomRefs2="a144 a162" order="S"/>
                  <bond atomRefs2="a144 a165" order="S"/>
                  <bond atomRefs2="a145 a161" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a146 a157" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a155" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a158" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a166" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a166" order="S"/>
                  <bond atomRefs2="a150 a167" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a166" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a161" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a170" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a154 a163" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a165" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a155 a159" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a163" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a160" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a158 a168" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a168" order="S"/>
                  <bond atomRefs2="a159 a165" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a164" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a172" order="S"/>
                  <bond atomRefs2="a171 a173" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu168O">
                  <atomArray count="2 2 168 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10715.748800000025</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">1864.0000</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">168 1 2 2</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="14.4740096"
                        xFract="0.99533146"
                        y3="0.0107677"
                        yFract="0.00074046"
                        z3="1.66555"
                        zFract="0.07570682"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.315615"
                        xFract="0.98443917"
                        y3="12.0964"
                        yFract="0.83183084"
                        z3="2.15819"
                        zFract="0.09809955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.365976"
                        xFract="0.98790234"
                        y3="3.24606"
                        yFract="0.22322119"
                        z3="2.3606"
                        zFract="0.1073"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.828964"
                        xFract="0.95097373"
                        y3="7.30899"
                        yFract="0.50261592"
                        z3="1.12616"
                        zFract="0.05118909"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.88939"
                        xFract="0.6800618"
                        y3="0.0218249"
                        yFract="0.00150083"
                        z3="2.49138"
                        zFract="0.11324455"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.9478"
                        xFract="0.82161209"
                        y3="11.1477"
                        yFract="0.76659176"
                        z3="1.91391"
                        zFract="0.08699591"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.8618"
                        xFract="0.81569814"
                        y3="3.55187"
                        yFract="0.24425077"
                        z3="1.68537"
                        zFract="0.07660773"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.7967"
                        xFract="0.81122142"
                        y3="8.73325"
                        yFract="0.60055774"
                        z3="1.61596"
                        zFract="0.07345273"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.1822"
                        xFract="0.83773103"
                        y3="13.5641"
                        yFract="0.93275988"
                        z3="2.24938"
                        zFract="0.10224455"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.7273"
                        xFract="0.87521582"
                        y3="1.40307"
                        yFract="0.09648465"
                        z3="2.83193"
                        zFract="0.12872409"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.1041"
                        xFract="0.90112715"
                        y3="5.37391"
                        yFract="0.36954665"
                        z3="2.69137"
                        zFract="0.122335"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.8883"
                        xFract="0.95505408"
                        y3="9.85805"
                        yFract="0.67790665"
                        z3="0.893746"
                        zFract="0.04062482"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.02755"
                        xFract="0.13942814"
                        y3="12.7245"
                        yFract="0.87502327"
                        z3="1.0008"
                        zFract="0.04549091"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.21669"
                        xFract="0.1524347"
                        y3="0.93683"
                        yFract="0.06442281"
                        z3="1.55928"
                        zFract="0.07087636"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.05551"
                        xFract="0.07258406"
                        y3="5.38834"
                        yFract="0.37053895"
                        z3="2.92661"
                        zFract="0.13302773"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.21973"
                        xFract="0.08387694"
                        y3="8.58185"
                        yFract="0.59014645"
                        z3="0.0403241"
                        zFract="0.00183291"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.12853"
                        xFract="0.28390584"
                        y3="13.849419"
                        yFract="0.95238036"
                        z3="2.00001"
                        zFract="0.09090955"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.80362"
                        xFract="0.26156281"
                        y3="10.9535"
                        yFract="0.75323725"
                        z3="0.679242"
                        zFract="0.03087464"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.46772"
                        xFract="0.16969723"
                        y3="3.28679"
                        yFract="0.22602206"
                        z3="2.64139"
                        zFract="0.12006318"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.11064"
                        xFract="0.21390879"
                        y3="5.99108"
                        yFract="0.41198746"
                        z3="1.67904"
                        zFract="0.07632"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.85908"
                        xFract="0.40291024"
                        y3="12.1733"
                        yFract="0.837119"
                        z3="1.51848"
                        zFract="0.06902182"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.59355"
                        xFract="0.31588378"
                        y3="1.75744"
                        yFract="0.12085354"
                        z3="1.85132"
                        zFract="0.08415091"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.76053"
                        xFract="0.32736646"
                        y3="4.14393"
                        yFract="0.28496485"
                        z3="1.23759"
                        zFract="0.05625409"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.5427"
                        xFract="0.3811538"
                        y3="9.13067"
                        yFract="0.62788705"
                        z3="21.883359"
                        zFract="0.99469814"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.60248"
                        xFract="0.45403149"
                        y3="14.5039196"
                        yFract="0.99738828"
                        z3="1.63729"
                        zFract="0.07442227"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.53235"
                        xFract="0.51797568"
                        y3="10.3390"
                        yFract="0.71098004"
                        z3="0.868324"
                        zFract="0.03946927"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.75485"
                        xFract="0.46450948"
                        y3="2.39242"
                        yFract="0.16451909"
                        z3="0.855757"
                        zFract="0.03889805"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.15146"
                        xFract="0.35424947"
                        y3="6.63189"
                        yFract="0.45605392"
                        z3="0.401126"
                        zFract="0.018233"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.41387"
                        xFract="0.578595"
                        y3="12.6526"
                        yFract="0.87007894"
                        z3="1.63471"
                        zFract="0.074305"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.01669"
                        xFract="0.55128219"
                        y3="1.52646"
                        yFract="0.10496978"
                        z3="2.88263"
                        zFract="0.13102864"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.71815"
                        xFract="0.59951936"
                        y3="3.69903"
                        yFract="0.25437049"
                        z3="1.76964"
                        zFract="0.08043818"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.48218"
                        xFract="0.65205927"
                        y3="8.52329"
                        yFract="0.58611946"
                        z3="0.420077"
                        zFract="0.01909441"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.953541"
                        xFract="0.9595405"
                        y3="13.8668"
                        yFract="0.9535756"
                        z3="4.02262"
                        zFract="0.18284636"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.810824"
                        xFract="0.05575778"
                        y3="1.42992"
                        yFract="0.09833104"
                        z3="3.64655"
                        zFract="0.16575227"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.970689"
                        xFract="0.06675119"
                        y3="6.27178"
                        yFract="0.4312903"
                        z3="5.2180"
                        zFract="0.23718182"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.84604"
                        xFract="0.952148"
                        y3="9.9454"
                        yFract="0.68391343"
                        z3="3.31214"
                        zFract="0.15055182"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.1653"
                        xFract="0.69903525"
                        y3="12.3558"
                        yFract="0.84966895"
                        z3="3.43743"
                        zFract="0.15624682"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.4291"
                        xFract="0.71717593"
                        y3="2.31956"
                        yFract="0.15950874"
                        z3="3.24716"
                        zFract="0.14759818"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.4112"
                        xFract="0.78471182"
                        y3="6.37602"
                        yFract="0.43845855"
                        z3="1.25505"
                        zFract="0.05704773"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.71899"
                        xFract="0.66834393"
                        y3="7.83548"
                        yFract="0.53882096"
                        z3="2.66308"
                        zFract="0.12104909"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="11.4976"
                        xFract="0.79065327"
                        y3="14.416197"
                        yFract="0.99135587"
                        z3="4.48942"
                        zFract="0.20406455"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.4864"
                        xFract="0.85864989"
                        y3="11.9103"
                        yFract="0.81903333"
                        z3="4.24827"
                        zFract="0.19310318"/>
                  <atom elementType="Cu"
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         </module>
      </module>
   </module>
</module>
