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                  <bond atomRefs2="a120 a152" order="S"/>
                  <bond atomRefs2="a120 a147" order="S"/>
                  <bond atomRefs2="a120 a150" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a151" order="S"/>
                  <bond atomRefs2="a121 a150" order="S"/>
                  <bond atomRefs2="a121 a151" order="S"/>
                  <bond atomRefs2="a121 a128" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a135" order="S"/>
                  <bond atomRefs2="a123 a137" order="S"/>
                  <bond atomRefs2="a123 a133" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a155" order="S"/>
                  <bond atomRefs2="a124 a153" order="S"/>
                  <bond atomRefs2="a124 a152" order="S"/>
                  <bond atomRefs2="a125 a152" order="S"/>
                  <bond atomRefs2="a125 a135" order="S"/>
                  <bond atomRefs2="a125 a151" order="S"/>
                  <bond atomRefs2="a125 a133" order="S"/>
                  <bond atomRefs2="a125 a131" order="S"/>
                  <bond atomRefs2="a126 a137" order="S"/>
                  <bond atomRefs2="a126 a156" order="S"/>
                  <bond atomRefs2="a126 a155" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a132" order="S"/>
                  <bond atomRefs2="a127 a141" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a143" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a141" order="S"/>
                  <bond atomRefs2="a130 a136" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a151" order="S"/>
                  <bond atomRefs2="a132 a141" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a134 a145" order="S"/>
                  <bond atomRefs2="a134 a144" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a140" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a135 a156" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a153" order="S"/>
                  <bond atomRefs2="a136 a144" order="S"/>
                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a146" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a156" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a146 a157" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a159 a163" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a160 a164" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu157O2">
                  <atomArray count="3 3 157 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10044.752900000023</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">1754.0000</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">157 2 3 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="0.804616"
                        xFract="0.05533088"
                        y3="13.717903"
                        yFract="0.94333642"
                        z3="1.36706"
                        zFract="0.06213909"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.83732"
                        xFract="0.12634663"
                        y3="10.3276"
                        yFract="0.7101961"
                        z3="2.23894"
                        zFract="0.10177"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.492965"
                        xFract="0.03389963"
                        y3="1.41655"
                        yFract="0.09741162"
                        z3="5.25397"
                        zFract="0.23881682"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.142619"
                        xFract="0.90377598"
                        y3="7.77436"
                        yFract="0.53461793"
                        z3="3.32569"
                        zFract="0.15116773"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.8286"
                        xFract="0.88218189"
                        y3="13.575269"
                        yFract="0.93352794"
                        z3="1.30644"
                        zFract="0.05938364"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.7022"
                        xFract="0.80472296"
                        y3="11.2419"
                        yFract="0.7730696"
                        z3="1.43971"
                        zFract="0.06544136"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="12.8575"
                        xFract="0.88416925"
                        y3="3.42481"
                        yFract="0.23551326"
                        z3="2.28001"
                        zFract="0.10363682"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.8738"
                        xFract="0.81652334"
                        y3="6.93619"
                        yFract="0.47697966"
                        z3="1.3811"
                        zFract="0.06277727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="14.2340"
                        xFract="0.97882677"
                        y3="11.4727"
                        yFract="0.78894098"
                        z3="1.47506"
                        zFract="0.06704818"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.513201"
                        xFract="0.0352912"
                        y3="2.70528"
                        yFract="0.18603347"
                        z3="3.16102"
                        zFract="0.14368273"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="14.2672"
                        xFract="0.98110983"
                        y3="5.41746"
                        yFract="0.37254144"
                        z3="2.96053"
                        zFract="0.13456955"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.1901"
                        xFract="0.9070411"
                        y3="9.18147"
                        yFract="0.6313804"
                        z3="1.37822"
                        zFract="0.06264636"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.93216"
                        xFract="0.20163529"
                        y3="12.6502"
                        yFract="0.86991389"
                        z3="2.10966"
                        zFract="0.09589364"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.88481"
                        xFract="0.12961237"
                        y3="0.301603"
                        yFract="0.02074028"
                        z3="3.29231"
                        zFract="0.14965045"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.87341"
                        xFract="0.12882843"
                        y3="5.79998"
                        yFract="0.39884612"
                        z3="1.7292"
                        zFract="0.0786"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.920487"
                        xFract="0.06329895"
                        y3="7.99859"
                        yFract="0.55003752"
                        z3="2.6011"
                        zFract="0.11823182"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.00585"
                        xFract="0.27546952"
                        y3="0.39466"
                        yFract="0.02713951"
                        z3="1.92844"
                        zFract="0.08765636"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.05078"
                        xFract="0.27855922"
                        y3="10.5565"
                        yFract="0.72593683"
                        z3="1.12551"
                        zFract="0.05115955"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.01316"
                        xFract="0.2072054"
                        y3="2.49379"
                        yFract="0.17148998"
                        z3="2.98669"
                        zFract="0.13575864"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.01932"
                        xFract="0.207629"
                        y3="8.15544"
                        yFract="0.56082359"
                        z3="1.3355"
                        zFract="0.06070455"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.10904"
                        xFract="0.35133238"
                        y3="12.8785"
                        yFract="0.88561336"
                        z3="0.918407"
                        zFract="0.04174577"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.14339"
                        xFract="0.35369452"
                        y3="2.66328"
                        yFract="0.18314527"
                        z3="1.66441"
                        zFract="0.075655"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3010"
                        xFract="0.43329967"
                        y3="4.96117"
                        yFract="0.34116383"
                        z3="1.36959"
                        zFract="0.06225409"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.14552"
                        xFract="0.4226078"
                        y3="9.44124"
                        yFract="0.64924395"
                        z3="1.96151"
                        zFract="0.08915955"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.20411"
                        xFract="0.42663685"
                        y3="0.596386"
                        yFract="0.04101156"
                        z3="0.700728"
                        zFract="0.03185127"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.28205"
                        xFract="0.56953016"
                        y3="9.68807"
                        yFract="0.66621767"
                        z3="0.809747"
                        zFract="0.03680668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.32836"
                        xFract="0.50394794"
                        y3="2.84045"
                        yFract="0.19532868"
                        z3="0.495442"
                        zFract="0.02252009"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.33381"
                        xFract="0.50432272"
                        y3="7.30099"
                        yFract="0.50206579"
                        z3="1.10148"
                        zFract="0.05006727"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.37502"
                        xFract="0.57592341"
                        y3="14.1924"
                        yFract="0.97596607"
                        z3="1.53228"
                        zFract="0.06964909"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.51012"
                        xFract="0.65398061"
                        y3="1.95227"
                        yFract="0.13425138"
                        z3="1.38006"
                        zFract="0.06273"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="14.2343"
                        xFract="0.9788474"
                        y3="6.8464"
                        yFract="0.47080509"
                        z3="0.949441"
                        zFract="0.04315641"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.5045"
                        xFract="0.72236095"
                        y3="8.89714"
                        yFract="0.61182793"
                        z3="1.60648"
                        zFract="0.07302182"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.824663"
                        xFract="0.05670944"
                        y3="12.4775"
                        yFract="0.85803787"
                        z3="3.47342"
                        zFract="0.15788273"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.041176"
                        xFract="0.96556688"
                        y3="13.611236"
                        yFract="0.93600127"
                        z3="5.31434"
                        zFract="0.24156091"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.296224"
                        xFract="0.98310571"
                        y3="4.25584"
                        yFract="0.29266054"
                        z3="5.16304"
                        zFract="0.23468364"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.257047"
                        xFract="0.98041164"
                        y3="10.0887"
                        yFract="0.69376771"
                        z3="3.55811"
                        zFract="0.16173227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.5720"
                        xFract="0.72700271"
                        y3="13.3355"
                        yFract="0.91703979"
                        z3="2.3425"
                        zFract="0.10647727"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.7244"
                        xFract="0.80624958"
                        y3="1.14293"
                        yFract="0.07859565"
                        z3="2.20173"
                        zFract="0.10007864"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.7535"
                        xFract="0.8082507"
                        y3="5.40795"
                        yFract="0.37188747"
                        z3="3.22725"
                        zFract="0.14669318"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.7068"
                        xFract="0.80503929"
                        y3="9.89296"
                        yFract="0.6803073"
                        z3="3.50744"
                        zFract="0.15942909"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.9505"
                        xFract="0.95933138"
                        y3="0.34981"
                        yFract="0.02405532"
                        z3="3.10491"
                        zFract="0.14113227"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.8168"
                        xFract="0.88137045"
                        y3="12.3663"
                        yFract="0.850391"
                        z3="3.42949"
                        zFract="0.15588591"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.8194"
                        xFract="0.88154924"
                        y3="2.20504"
                        yFract="0.15163357"
                        z3="4.3928"
                        zFract="0.19967273"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="14.1920"
                        xFract="0.97593856"
                        y3="8.79748"
                        yFract="0.60497463"
                        z3="5.76538"
                        zFract="0.26206273"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.96058"
                        xFract="0.13482283"
                        y3="13.61089"
                        yFract="0.93597748"
                        z3="5.48697"
                        zFract="0.24940773"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.92251"
                        xFract="0.20097169"
                        y3="11.3617"
                        yFract="0.78130786"
                        z3="4.32948"
                        zFract="0.19679455"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.02382"
                        xFract="0.20793845"
                        y3="1.31765"
                        yFract="0.09061059"
                        z3="5.31853"
                        zFract="0.24175136"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.880894"
                        xFract="0.06057627"
                        y3="6.66374"
                        yFract="0.45824414"
                        z3="4.86873"
                        zFract="0.22130591"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.06729"
                        xFract="0.27969456"
                        y3="13.7274"
                        yFract="0.9439895"
                        z3="4.17798"
                        zFract="0.18990818"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="5.1574"
                        xFract="0.35465794"
                        y3="1.48294"
                        yFract="0.10197705"
                        z3="3.98512"
                        zFract="0.18114182"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="4.06047"
                        xFract="0.27922557"
                        y3="4.76299"
                        yFract="0.32753563"
                        z3="2.5574"
                        zFract="0.11624545"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.01221"
                        xFract="0.27590688"
                        y3="9.26217"
                        yFract="0.63692988"
                        z3="3.25032"
                        zFract="0.14774182"/>
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         </module>
      </module>
   </module>
</module>
