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                  <bond atomRefs2="a122 a153" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a123 a153" order="S"/>
                  <bond atomRefs2="a123 a152" order="S"/>
                  <bond atomRefs2="a123 a154" order="S"/>
                  <bond atomRefs2="a123 a134" order="S"/>
                  <bond atomRefs2="a123 a159" order="S"/>
                  <bond atomRefs2="a123 a138" order="S"/>
                  <bond atomRefs2="a123 a136" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a142" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a125 a144" order="S"/>
                  <bond atomRefs2="a125 a131" order="S"/>
                  <bond atomRefs2="a125 a140" order="S"/>
                  <bond atomRefs2="a126 a151" order="S"/>
                  <bond atomRefs2="a126 a156" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a157" order="S"/>
                  <bond atomRefs2="a126 a155" order="S"/>
                  <bond atomRefs2="a127 a142" order="S"/>
                  <bond atomRefs2="a127 a156" order="S"/>
                  <bond atomRefs2="a127 a161" order="S"/>
                  <bond atomRefs2="a127 a140" order="S"/>
                  <bond atomRefs2="a127 a154" order="S"/>
                  <bond atomRefs2="a127 a155" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a157" order="S"/>
                  <bond atomRefs2="a131 a144" order="S"/>
                  <bond atomRefs2="a131 a157" order="S"/>
                  <bond atomRefs2="a131 a156" order="S"/>
                  <bond atomRefs2="a131 a142" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a146" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a133 a139" order="S"/>
                  <bond atomRefs2="a134 a158" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a159" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a135 a158" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a143" order="S"/>
                  <bond atomRefs2="a137 a148" order="S"/>
                  <bond atomRefs2="a137 a147" order="S"/>
                  <bond atomRefs2="a137 a146" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a160" order="S"/>
                  <bond atomRefs2="a138 a159" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a154" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a138 a161" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a145" order="S"/>
                  <bond atomRefs2="a139 a160" order="S"/>
                  <bond atomRefs2="a139 a146" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a139 a158" order="S"/>
                  <bond atomRefs2="a139 a147" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a148" order="S"/>
                  <bond atomRefs2="a142 a156" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a161" order="S"/>
                  <bond atomRefs2="a143 a148" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a143 a161" order="S"/>
                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a160" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu161O2">
                  <atomArray count="3 3 161 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10298.936900000024</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">1798.0000</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">161 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="14.274684"
                        xFract="0.98162448"
                        y3="1.17671"
                        yFract="0.08091859"
                        z3="2.09767"
                        zFract="0.09534864"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.79308"
                        xFract="0.12330439"
                        y3="11.3395"
                        yFract="0.77978124"
                        z3="2.45127"
                        zFract="0.11142136"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.538153"
                        xFract="0.03700706"
                        y3="3.62332"
                        yFract="0.24916416"
                        z3="1.94996"
                        zFract="0.08863455"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.69862"
                        xFract="0.11680868"
                        y3="5.61863"
                        yFract="0.38637526"
                        z3="1.14083"
                        zFract="0.05185591"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.8746"
                        xFract="0.88534517"
                        y3="13.446599"
                        yFract="0.92467971"
                        z3="1.4660"
                        zFract="0.06663636"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.7362"
                        xFract="0.80706103"
                        y3="11.2243"
                        yFract="0.7718593"
                        z3="1.17524"
                        zFract="0.05342"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="13.6764"
                        xFract="0.94048239"
                        y3="5.31021"
                        yFract="0.3651662"
                        z3="0.569931"
                        zFract="0.02590595"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.324401"
                        xFract="0.02230802"
                        y3="7.59292"
                        yFract="0.52214088"
                        z3="0.540095"
                        zFract="0.02454977"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.8371"
                        xFract="0.95153322"
                        y3="11.3107"
                        yFract="0.77780075"
                        z3="2.54899"
                        zFract="0.11586318"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.9510"
                        xFract="0.89059895"
                        y3="2.93196"
                        yFract="0.20162154"
                        z3="0.796694"
                        zFract="0.03621336"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.315201"
                        xFract="0.02167537"
                        y3="5.21209"
                        yFract="0.3584188"
                        z3="4.03914"
                        zFract="0.18359727"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.602601"
                        xFract="0.04143895"
                        y3="9.11405"
                        yFract="0.62674414"
                        z3="2.42686"
                        zFract="0.11031182"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.484224"
                        xFract="0.03329854"
                        y3="13.5042"
                        yFract="0.92864075"
                        z3="2.82527"
                        zFract="0.12842136"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.84411"
                        xFract="0.12681356"
                        y3="1.9863"
                        yFract="0.13659151"
                        z3="3.33573"
                        zFract="0.15162409"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.01776"
                        xFract="0.20752173"
                        y3="3.45376"
                        yFract="0.23750406"
                        z3="1.55214"
                        zFract="0.07055182"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.76927"
                        xFract="0.19043386"
                        y3="8.03035"
                        yFract="0.55222155"
                        z3="1.16863"
                        zFract="0.05311955"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.9336"
                        xFract="0.20173431"
                        y3="13.601817"
                        yFract="0.93535356"
                        z3="2.46987"
                        zFract="0.11226682"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.92412"
                        xFract="0.26984921"
                        y3="10.3799"
                        yFract="0.71379261"
                        z3="1.37234"
                        zFract="0.06237909"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.10612"
                        xFract="0.28236477"
                        y3="1.32928"
                        yFract="0.09141034"
                        z3="2.49171"
                        zFract="0.11325955"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.15432"
                        xFract="0.28567933"
                        y3="5.91141"
                        yFract="0.40650881"
                        z3="1.74982"
                        zFract="0.07953727"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.08014"
                        xFract="0.34934502"
                        y3="12.6292"
                        yFract="0.86846979"
                        z3="1.53698"
                        zFract="0.06986273"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.26349"
                        xFract="0.43072022"
                        y3="0.311364"
                        yFract="0.02141151"
                        z3="1.70812"
                        zFract="0.07764182"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.49059"
                        xFract="0.44633717"
                        y3="4.88344"
                        yFract="0.33581859"
                        z3="1.0443"
                        zFract="0.04746818"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.14717"
                        xFract="0.35395446"
                        y3="8.31887"
                        yFract="0.57206215"
                        z3="2.11829"
                        zFract="0.09628591"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.49783"
                        xFract="0.58436866"
                        y3="0.902802"
                        yFract="0.06208281"
                        z3="0.742805"
                        zFract="0.03376386"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.3855"
                        xFract="0.57664408"
                        y3="9.79665"
                        yFract="0.67368437"
                        z3="1.68677"
                        zFract="0.07667136"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.61813"
                        xFract="0.5926413"
                        y3="5.30423"
                        yFract="0.36475497"
                        z3="2.14416"
                        zFract="0.09746182"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.37773"
                        xFract="0.50734295"
                        y3="7.41072"
                        yFract="0.50961157"
                        z3="1.3120"
                        zFract="0.05963636"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.5809"
                        xFract="0.72761474"
                        y3="14.3105"
                        yFract="0.98408743"
                        z3="2.11349"
                        zFract="0.09606773"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.73552"
                        xFract="0.60071384"
                        y3="3.50026"
                        yFract="0.24070171"
                        z3="0.439658"
                        zFract="0.01998445"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="11.5624"
                        xFract="0.79510936"
                        y3="6.75927"
                        yFract="0.46481343"
                        z3="1.42854"
                        zFract="0.06493364"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.5704"
                        xFract="0.72689268"
                        y3="9.01363"
                        yFract="0.61983858"
                        z3="0.765011"
                        zFract="0.03477323"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.7816"
                        xFract="0.12251495"
                        y3="12.5353"
                        yFract="0.86201259"
                        z3="4.69318"
                        zFract="0.21332636"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="13.813817"
                        xFract="0.94993212"
                        y3="3.83279"
                        yFract="0.26356874"
                        z3="6.23347"
                        zFract="0.28333955"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.390729"
                        xFract="0.02686919"
                        y3="6.17715"
                        yFract="0.4247829"
                        z3="6.37516"
                        zFract="0.28978"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.70587"
                        xFract="0.11730724"
                        y3="7.00173"
                        yFract="0.48148663"
                        z3="3.13069"
                        zFract="0.14230409"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.6309"
                        xFract="0.79981989"
                        y3="12.2266"
                        yFract="0.84078427"
                        z3="3.45148"
                        zFract="0.15688545"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.6370"
                        xFract="0.73147255"
                        y3="1.96448"
                        yFract="0.13509102"
                        z3="0.842732"
                        zFract="0.038306"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="13.7519"
                        xFract="0.94567429"
                        y3="6.78813"
                        yFract="0.46679804"
                        z3="2.47857"
                        zFract="0.11266227"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.7601"
                        xFract="0.87747137"
                        y3="9.03605"
                        yFract="0.62138033"
                        z3="1.90562"
                        zFract="0.08661909"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.7964"
                        xFract="0.8799676"
                        y3="14.331275"
                        yFract="0.98551606"
                        z3="3.66912"
                        zFract="0.16677818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.7182"
                        xFract="0.87459004"
                        y3="10.1005"
                        yFract="0.69457916"
                        z3="4.44593"
                        zFract="0.20208773"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.8208"
                        xFract="0.88164551"
                        y3="4.5004"
                        yFract="0.30947815"
                        z3="2.73645"
                        zFract="0.12438409"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="14.0238"
                        xFract="0.96437198"
                        y3="7.88752"
                        yFract="0.54239959"
                        z3="4.52674"
                        zFract="0.20576091"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.460219"
                        xFract="0.03164779"
                        y3="0.397847"
                        yFract="0.02735867"
                        z3="4.93033"
                        zFract="0.22410591"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="0.648282"
                        xFract="0.04458028"
                        y3="10.2967"
                        yFract="0.70807121"
                        z3="4.59592"
                        zFract="0.20890545"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="14.112435"
                        xFract="0.97046713"
                        y3="2.7012"
                        yFract="0.18575291"
                        z3="4.08022"
                        zFract="0.18546455"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.82644"
                        xFract="0.19436526"
                        y3="4.77206"
                        yFract="0.32815934"
                        z3="3.55381"
                        zFract="0.16153682"/>
                  <atom elementType="Cu"
                        id="a49"
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            </molecule>
         </module>
      </module>
   </module>
</module>
