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                  <bond atomRefs2="a119 a142" order="S"/>
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                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a121 a137" order="S"/>
                  <bond atomRefs2="a122 a163" order="S"/>
                  <bond atomRefs2="a122 a150" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
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                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a124 a163" order="S"/>
                  <bond atomRefs2="a124 a165" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a147" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a130" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a126 a154" order="S"/>
                  <bond atomRefs2="a126 a152" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a144" order="S"/>
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                  <bond atomRefs2="a128 a147" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a147" order="S"/>
                  <bond atomRefs2="a130 a144" order="S"/>
                  <bond atomRefs2="a130 a154" order="S"/>
                  <bond atomRefs2="a131 a144" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a162" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a151" order="S"/>
                  <bond atomRefs2="a133 a148" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a134 a166" order="S"/>
                  <bond atomRefs2="a134 a162" order="S"/>
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                  <bond atomRefs2="a134 a160" order="S"/>
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                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a135 a160" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a161" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
                  <bond atomRefs2="a136 a149" order="S"/>
                  <bond atomRefs2="a136 a148" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a157" order="S"/>
                  <bond atomRefs2="a136 a141" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a145" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a138 a145" order="S"/>
                  <bond atomRefs2="a138 a167" order="S"/>
                  <bond atomRefs2="a138 a160" order="S"/>
                  <bond atomRefs2="a138 a149" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a140 a158" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a159" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a141 a155" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a142 a158" order="S"/>
                  <bond atomRefs2="a142 a159" order="S"/>
                  <bond atomRefs2="a142 a156" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a167" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a154" order="S"/>
                  <bond atomRefs2="a146 a159" order="S"/>
                  <bond atomRefs2="a147 a167" order="S"/>
                  <bond atomRefs2="a147 a165" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a149 a160" order="S"/>
                  <bond atomRefs2="a149 a166" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a149 a165" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a149 a167" order="S"/>
                  <bond atomRefs2="a150 a164" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a162" order="S"/>
                  <bond atomRefs2="a151 a164" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a153 a163" order="S"/>
                  <bond atomRefs2="a153 a165" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a164" order="S"/>
                  <bond atomRefs2="a153 a166" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a167" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
               </bondArray>
               <formula concise="CCu168O">
                  <atomArray count="1 168 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10703.738100000024</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">1858.0000</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="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">168 1 1</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">15.4240131534</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.42401315327033</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">60.0</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="10.28267544"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.28267543"
                        xFract="0.5000"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.28267543"
                        xFract="0.33333333"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.56800986"
                        xFract="0.33333333"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.56800987"
                        xFract="0.66666667"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.56800987"
                        xFract="0.5000"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.28533443"
                        xFract="-0.0000"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.85334429"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.85334429"
                        xFract="0.66666667"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.85334429"
                        xFract="0.5000"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.13867872"
                        xFract="0.5000"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="14.13867872"
                        xFract="0.83333333"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="14.13867872"
                        xFract="0.66666667"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="15.42401315"
                        xFract="0.83333333"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="15.42401315"
                        xFract="0.66666667"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="16.70934758"
                        xFract="0.66666667"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="16.70934758"
                        xFract="0.83333333"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="17.99468201"
                        xFract="0.83333333"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="19.28001644"
                        xFract="0.83333333"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.57066886"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.57066886"
                        xFract="-0.0000"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85600329"
                        xFract="0.16666667"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85600329"
                        xFract="-0.0000"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.14133772"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.14133772"
                        xFract="0.16666667"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.14133772"
                        xFract="0.0000"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.42667215"
                        xFract="-0.0000"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.42667215"
                        xFract="0.33333333"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.42667215"
                        xFract="0.16666667"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.71200658"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.71200658"
                        xFract="0.33333333"
                        y3="4.45252907"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.71200658"
                        xFract="0.16666667"
                        y3="8.90505815"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.99734101"
                        xFract="0.16666667"
                        y3="11.13132268"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.99734101"
                        xFract="0.5000"
                        y3="2.22626454"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.997341"
                        xFract="0.33333333"
                        y3="6.67879361"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.28267543"
                        xFract="0.22222222"
                        y3="11.87341086"
                        yFract="0.88888889"
                        z3="2.09894233"
                        zFract="0.09540647"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.28267544"
                        xFract="0.55555556"
                        y3="2.96835271"
                        yFract="0.22222222"
                        z3="2.09894233"
                        zFract="0.09540647"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.28267544"
                        xFract="0.38888889"
                        y3="7.42088179"
                        yFract="0.55555556"
                        z3="2.09894233"
                        zFract="0.09540647"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.56800987"
                        xFract="0.72222222"
                        y3="0.74208818"
                        yFract="0.05555556"
                        z3="2.09894233"
                        zFract="0.09540647"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="11.56800987"
                        xFract="0.55555556"
                        y3="5.19461725"
                        yFract="0.38888889"
                        z3="2.09894233"
                        zFract="0.09540647"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="11.56800987"
                        xFract="0.38888889"
                        y3="9.64714632"
                        yFract="0.72222222"
                        z3="2.09894233"
                        zFract="0.09540647"/>
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                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
               </bondArray>
               <formula concise="CCu168O">
                  <atomArray count="1 168 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10703.738100000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
