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                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a105" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a85 a109" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a86 a91" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a86 a92" order="S"/>
                  <bond atomRefs2="a86 a101" order="S"/>
                  <bond atomRefs2="a87 a93" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a87 a104" order="S"/>
                  <bond atomRefs2="a87 a111" order="S"/>
                  <bond atomRefs2="a87 a92" order="S"/>
                  <bond atomRefs2="a87 a102" order="S"/>
                  <bond atomRefs2="a88 a94" order="S"/>
                  <bond atomRefs2="a88 a112" order="S"/>
                  <bond atomRefs2="a88 a106" order="S"/>
                  <bond atomRefs2="a89 a106" order="S"/>
                  <bond atomRefs2="a89 a113" order="S"/>
                  <bond atomRefs2="a89 a94" order="S"/>
                  <bond atomRefs2="a89 a95" order="S"/>
                  <bond atomRefs2="a89 a107" order="S"/>
                  <bond atomRefs2="a90 a95" order="S"/>
                  <bond atomRefs2="a90 a96" order="S"/>
                  <bond atomRefs2="a90 a107" order="S"/>
                  <bond atomRefs2="a90 a114" order="S"/>
                  <bond atomRefs2="a90 a108" order="S"/>
                  <bond atomRefs2="a91 a103" order="S"/>
                  <bond atomRefs2="a91 a110" order="S"/>
                  <bond atomRefs2="a91 a109" order="S"/>
                  <bond atomRefs2="a91 a115" order="S"/>
                  <bond atomRefs2="a91 a98" order="S"/>
                  <bond atomRefs2="a91 a97" order="S"/>
                  <bond atomRefs2="a92 a104" order="S"/>
                  <bond atomRefs2="a92 a111" order="S"/>
                  <bond atomRefs2="a92 a99" order="S"/>
                  <bond atomRefs2="a92 a116" order="S"/>
                  <bond atomRefs2="a92 a110" order="S"/>
                  <bond atomRefs2="a92 a98" order="S"/>
                  <bond atomRefs2="a93 a105" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a93 a99" order="S"/>
                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a94 a106" order="S"/>
                  <bond atomRefs2="a94 a113" order="S"/>
                  <bond atomRefs2="a94 a112" order="S"/>
                  <bond atomRefs2="a94 a118" order="S"/>
                  <bond atomRefs2="a94 a101" order="S"/>
                  <bond atomRefs2="a94 a100" order="S"/>
                  <bond atomRefs2="a95 a107" order="S"/>
                  <bond atomRefs2="a95 a114" order="S"/>
                  <bond atomRefs2="a95 a102" order="S"/>
                  <bond atomRefs2="a95 a119" order="S"/>
                  <bond atomRefs2="a95 a113" order="S"/>
                  <bond atomRefs2="a95 a101" order="S"/>
                  <bond atomRefs2="a96 a108" order="S"/>
                  <bond atomRefs2="a96 a114" order="S"/>
                  <bond atomRefs2="a96 a102" order="S"/>
                  <bond atomRefs2="a96 a120" order="S"/>
                  <bond atomRefs2="a97 a115" order="S"/>
                  <bond atomRefs2="a97 a109" order="S"/>
                  <bond atomRefs2="a98 a115" order="S"/>
                  <bond atomRefs2="a98 a110" order="S"/>
                  <bond atomRefs2="a98 a116" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a116" order="S"/>
                  <bond atomRefs2="a99 a111" order="S"/>
                  <bond atomRefs2="a100 a118" order="S"/>
                  <bond atomRefs2="a100 a112" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a101 a118" order="S"/>
                  <bond atomRefs2="a101 a113" order="S"/>
                  <bond atomRefs2="a101 a119" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a102 a120" order="S"/>
                  <bond atomRefs2="a102 a119" order="S"/>
                  <bond atomRefs2="a102 a114" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a110" order="S"/>
                  <bond atomRefs2="a103 a109" order="S"/>
                  <bond atomRefs2="a103 a118" order="S"/>
                  <bond atomRefs2="a104 a111" order="S"/>
                  <bond atomRefs2="a104 a110" order="S"/>
                  <bond atomRefs2="a104 a122" order="S"/>
                  <bond atomRefs2="a104 a119" order="S"/>
                  <bond atomRefs2="a105 a111" order="S"/>
                  <bond atomRefs2="a105 a120" order="S"/>
                  <bond atomRefs2="a106 a113" order="S"/>
                  <bond atomRefs2="a106 a112" order="S"/>
                  <bond atomRefs2="a107 a114" order="S"/>
                  <bond atomRefs2="a107 a113" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a109 a115" order="S"/>
                  <bond atomRefs2="a110 a115" order="S"/>
                  <bond atomRefs2="a110 a116" order="S"/>
                  <bond atomRefs2="a111 a117" order="S"/>
                  <bond atomRefs2="a111 a116" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a113 a118" order="S"/>
                  <bond atomRefs2="a113 a119" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a119 a123" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu120O">
                  <atomArray count="2 2 120 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7665.54080000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">1336.0000</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">120 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">11.4963806323</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.9064242939</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.9215616006</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.74819032"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.74819032"
                        xFract="0.5000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.74819032"
                        xFract="0.5000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.02373322"
                        xFract="0.3500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.02373322"
                        xFract="0.3500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.02373322"
                        xFract="0.3500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="9.77192354"
                        xFract="0.8500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.77192354"
                        xFract="0.8500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.77192354"
                        xFract="0.8500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="0.57481903"
                        zFract="0.02507766"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.29927613"
                        xFract="0.2000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.29927613"
                        xFract="0.2000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.29927613"
                        xFract="0.2000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.04746644"
                        xFract="0.7000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.04746644"
                        xFract="0.7000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.04746644"
                        xFract="0.7000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="1.14963806"
                        zFract="0.05015531"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.57481903"
                        xFract="0.0500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.57481903"
                        xFract="0.0500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.57481903"
                        xFract="0.0500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.32300935"
                        xFract="0.5500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.32300935"
                        xFract="0.5500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.32300935"
                        xFract="0.5500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="1.72445709"
                        zFract="0.07523297"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.59855225"
                        xFract="0.4000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.59855225"
                        xFract="0.4000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.59855225"
                        xFract="0.4000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.34674257"
                        xFract="0.9000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.34674257"
                        xFract="0.9000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.34674257"
                        xFract="0.9000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="2.29927613"
                        zFract="0.10031062"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.87409516"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.87409516"
                        xFract="0.2500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.87409516"
                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.62228547"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.62228547"
                        xFract="0.7500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.62228547"
                        xFract="0.7500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="2.87409516"
                        zFract="0.12538828"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="1.14963806"
                        xFract="0.1000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.14963806"
                        xFract="0.1000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="1.14963806"
                        xFract="0.1000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.89782838"
                        xFract="0.6000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.89782838"
                        xFract="0.6000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.89782838"
                        xFract="0.6000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="3.44891419"
                        zFract="0.15046593"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.17337128"
                        xFract="0.4500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.17337128"
                        xFract="0.4500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.17337128"
                        xFract="0.4500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.9215616"
                        xFract="0.9500"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.9215616"
                        xFract="0.9500"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="10.9215616"
                        xFract="0.9500"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="4.02373322"
                        zFract="0.17554359"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.44891419"
                        xFract="0.3000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.59855225"
                        zFract="0.20062125"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.44891419"
                        xFract="0.3000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="4.59855225"
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                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a116 a124" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu120O">
                  <atomArray count="2 2 120 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7665.54080000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
