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                  <bond atomRefs2="a122 a131" order="S"/>
                  <bond atomRefs2="a123 a158" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a124 a157" order="S"/>
                  <bond atomRefs2="a124 a146" order="S"/>
                  <bond atomRefs2="a124 a159" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a128 a142" order="S"/>
                  <bond atomRefs2="a128 a152" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a134" order="S"/>
                  <bond atomRefs2="a129 a134" order="S"/>
                  <bond atomRefs2="a129 a136" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a152" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a144" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a132 a142" order="S"/>
                  <bond atomRefs2="a132 a152" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a141" order="S"/>
                  <bond atomRefs2="a132 a144" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
                  <bond atomRefs2="a135 a151" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a140 a156" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a155" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a142 a152" order="S"/>
                  <bond atomRefs2="a142 a155" order="S"/>
                  <bond atomRefs2="a143 a155" order="S"/>
                  <bond atomRefs2="a143 a148" order="S"/>
                  <bond atomRefs2="a143 a151" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a148" order="S"/>
                  <bond atomRefs2="a144 a154" order="S"/>
                  <bond atomRefs2="a144 a151" order="S"/>
                  <bond atomRefs2="a144 a152" order="S"/>
                  <bond atomRefs2="a145 a150" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a153" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a146 a158" order="S"/>
                  <bond atomRefs2="a146 a159" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a159" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a159" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a154" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu159O">
                  <atomArray count="2 2 159 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10143.834800000022</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1765.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">159 1 2 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="1.29165"
                        xFract="0.08882265"
                        y3="13.757515"
                        yFract="0.94606041"
                        z3="0.861659"
                        zFract="0.03916632"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="12.245079"
                        xFract="0.84205502"
                        y3="10.2375"
                        yFract="0.70400021"
                        z3="1.56096"
                        zFract="0.07095273"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.303169"
                        xFract="0.91481649"
                        y3="2.74171"
                        yFract="0.18853865"
                        z3="0.525466"
                        zFract="0.02388482"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="12.700869"
                        xFract="0.87339824"
                        y3="7.71617"
                        yFract="0.53061639"
                        z3="1.21827"
                        zFract="0.05537591"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.3677"
                        xFract="0.71295365"
                        y3="14.401846"
                        yFract="0.990369"
                        z3="1.44128"
                        zFract="0.06551273"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.6544"
                        xFract="0.7326691"
                        y3="10.8949"
                        yFract="0.74920751"
                        z3="3.30494"
                        zFract="0.15022455"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.0134"
                        xFract="0.75735638"
                        y3="2.35528"
                        yFract="0.16196509"
                        z3="1.67451"
                        zFract="0.07611409"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.0717"
                        xFract="0.76136549"
                        y3="5.9870"
                        yFract="0.41170689"
                        z3="2.04832"
                        zFract="0.09310545"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.9057"
                        xFract="0.81871701"
                        y3="12.7180"
                        yFract="0.87457628"
                        z3="2.31167"
                        zFract="0.10507591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.5488"
                        xFract="0.93170775"
                        y3="14.5021427"
                        yFract="0.99726609"
                        z3="1.85975"
                        zFract="0.08453409"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.6750"
                        xFract="0.87161931"
                        y3="4.66599"
                        yFract="0.32086525"
                        z3="3.27178"
                        zFract="0.14871727"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="10.8994"
                        xFract="0.74951696"
                        y3="8.48514"
                        yFract="0.58349601"
                        z3="2.74471"
                        zFract="0.12475955"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="14.061836"
                        xFract="0.9669876"
                        y3="12.0345"
                        yFract="0.82757417"
                        z3="1.21441"
                        zFract="0.05520045"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.822323"
                        xFract="0.05654853"
                        y3="1.60787"
                        yFract="0.11056809"
                        z3="1.43931"
                        zFract="0.06542318"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="13.074039"
                        xFract="0.89905995"
                        y3="5.20051"
                        yFract="0.35762248"
                        z3="0.867829"
                        zFract="0.03944677"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.5035802"
                        xFract="0.99736494"
                        y3="9.57149"
                        yFract="0.65820083"
                        z3="0.733097"
                        zFract="0.03332259"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.03979"
                        xFract="0.20903666"
                        y3="0.924578"
                        yFract="0.06358028"
                        z3="0.512219"
                        zFract="0.02328268"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.73899"
                        xFract="0.11958479"
                        y3="11.3363"
                        yFract="0.77956118"
                        z3="0.323348"
                        zFract="0.01469764"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.59627"
                        xFract="0.1785372"
                        y3="3.35353"
                        yFract="0.23061156"
                        z3="0.959221"
                        zFract="0.04360095"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.06892"
                        xFract="0.14227303"
                        y3="5.79046"
                        yFract="0.39819146"
                        z3="1.46044"
                        zFract="0.06638364"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.25412"
                        xFract="0.36130907"
                        y3="11.7371"
                        yFract="0.80712292"
                        z3="1.10568"
                        zFract="0.05025818"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.83717"
                        xFract="0.33263675"
                        y3="14.156731"
                        yFract="0.97351323"
                        z3="1.70488"
                        zFract="0.07749455"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.3245"
                        xFract="0.29738207"
                        y3="5.13486"
                        yFract="0.35310794"
                        z3="0.510908"
                        zFract="0.02322309"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.86758"
                        xFract="0.26596114"
                        y3="7.56181"
                        yFract="0.52000155"
                        z3="0.995481"
                        zFract="0.04524914"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.60523"
                        xFract="0.45422059"
                        y3="12.862609"
                        yFract="0.88452058"
                        z3="2.94658"
                        zFract="0.13393545"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.66291"
                        xFract="0.38942025"
                        y3="9.31815"
                        yFract="0.64077945"
                        z3="0.577382"
                        zFract="0.02624464"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.05414"
                        xFract="0.41632389"
                        y3="3.83971"
                        yFract="0.26404461"
                        z3="1.78969"
                        zFract="0.08134955"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.10851"
                        xFract="0.42006274"
                        y3="6.88529"
                        yFract="0.47347943"
                        z3="0.086995"
                        zFract="0.00395432"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.95382"
                        xFract="0.61572564"
                        y3="12.2994"
                        yFract="0.8457905"
                        z3="1.94913"
                        zFract="0.08859682"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.24989"
                        xFract="0.56731861"
                        y3="0.103718"
                        yFract="0.00713236"
                        z3="2.59819"
                        zFract="0.11809955"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.8464"
                        xFract="0.53957189"
                        y3="5.60794"
                        yFract="0.38564014"
                        z3="1.36354"
                        zFract="0.06197909"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.33794"
                        xFract="0.64214034"
                        y3="9.88193"
                        yFract="0.6795488"
                        z3="1.42654"
                        zFract="0.06484273"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.811484"
                        xFract="0.05580317"
                        y3="13.0933"
                        yFract="0.90038447"
                        z3="3.18355"
                        zFract="0.14470682"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.422298"
                        xFract="0.02904009"
                        y3="0.921432"
                        yFract="0.06336394"
                        z3="3.93548"
                        zFract="0.17888545"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.999057"
                        xFract="0.96267049"
                        y3="5.91535"
                        yFract="0.40677975"
                        z3="5.24778"
                        zFract="0.23853545"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.955167"
                        xFract="0.95965231"
                        y3="8.88442"
                        yFract="0.61095322"
                        z3="3.01145"
                        zFract="0.13688409"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.9866"
                        xFract="0.82428024"
                        y3="11.8464"
                        yFract="0.81463913"
                        z3="5.28383"
                        zFract="0.24017409"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.5459"
                        xFract="0.79397471"
                        y3="0.592926"
                        yFract="0.04077363"
                        z3="3.37565"
                        zFract="0.15343864"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.47022"
                        xFract="0.65123682"
                        y3="4.1738"
                        yFract="0.28701891"
                        z3="2.63313"
                        zFract="0.11968773"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.5601"
                        xFract="0.86371801"
                        y3="9.41794"
                        yFract="0.64764169"
                        z3="4.94083"
                        zFract="0.22458318"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.2276"
                        xFract="0.90961985"
                        y3="13.735438"
                        yFract="0.94454225"
                        z3="4.40799"
                        zFract="0.20036318"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.5491"
                        xFract="0.93172838"
                        y3="11.2961"
                        yFract="0.77679676"
                        z3="3.53798"
                        zFract="0.16081727"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.2242"
                        xFract="0.90938604"
                        y3="2.26252"
                        yFract="0.15558628"
                        z3="2.81656"
                        zFract="0.12802545"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.4274"
                        xFract="0.85459265"
                        y3="7.09984"
                        yFract="0.48823335"
                        z3="3.96484"
                        zFract="0.18022"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.63221"
                        xFract="0.18100868"
                        y3="0.274339"
                        yFract="0.01886542"
                        z3="2.83882"
                        zFract="0.12903727"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.2648"
                        xFract="0.08697626"
                        y3="10.6590"
                        yFract="0.73298542"
                        z3="2.62153"
                        zFract="0.11916045"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="0.356376"
                        xFract="0.02450684"
                        y3="4.01033"
                        yFract="0.2757776"
                        z3="2.0048"
                        zFract="0.09112727"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="14.417302"
                        xFract="0.99143186"
                        y3="6.45092"
                        yFract="0.44360919"
                        z3="2.54288"
                        zFract="0.11558545"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.07656"
                        xFract="0.21156522"
                        y3="12.4454"
                        yFract="0.85583045"
                        z3="2.09561"
                        zFract="0.095255"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="4.3607"
                        xFract="0.29987143"
                        y3="2.05876"
                        yFract="0.14157436"
                        z3="2.25253"
                        zFract="0.10238773"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.77786"
                        xFract="0.25979138"
                        y3="4.50309"
                        yFract="0.30966313"
                        z3="2.83494"
                        zFract="0.12886091"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.65091"
                        xFract="0.11352781"
                        y3="8.22536"
                        yFract="0.56563177"
                        z3="1.99892"
                        zFract="0.09086"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.41476"
                        xFract="0.30358896"
                        y3="13.521169"
                        yFract="0.92980765"
                        z3="4.17316"
                        zFract="0.18968909"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="3.44908"
                        xFract="0.23718223"
                        y3="9.99113"
                        yFract="0.68705813"
                        z3="1.5283"
                        zFract="0.06946818"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.43662"
                        xFract="0.37385901"
                        y3="3.19136"
                        yFract="0.21945965"
                        z3="4.1826"
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            </molecule>
         </module>
      </module>
   </module>
</module>
