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                  <bond atomRefs2="a113 a130" order="S"/>
                  <bond atomRefs2="a113 a129" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a143" order="S"/>
                  <bond atomRefs2="a114 a144" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a131" order="S"/>
                  <bond atomRefs2="a114 a159" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a158" order="S"/>
                  <bond atomRefs2="a114 a130" order="S"/>
                  <bond atomRefs2="a115 a119" order="S"/>
                  <bond atomRefs2="a116 a145" order="S"/>
                  <bond atomRefs2="a116 a135" order="S"/>
                  <bond atomRefs2="a116 a162" order="S"/>
                  <bond atomRefs2="a117 a144" order="S"/>
                  <bond atomRefs2="a117 a131" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a128" order="S"/>
                  <bond atomRefs2="a118 a146" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a126" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a120 a151" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a155" order="S"/>
                  <bond atomRefs2="a121 a126" order="S"/>
                  <bond atomRefs2="a121 a127" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a155" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a122 a154" order="S"/>
                  <bond atomRefs2="a125 a156" order="S"/>
                  <bond atomRefs2="a125 a151" order="S"/>
                  <bond atomRefs2="a125 a157" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a126 a152" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a136" order="S"/>
                  <bond atomRefs2="a126 a134" order="S"/>
                  <bond atomRefs2="a126 a133" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a151" order="S"/>
                  <bond atomRefs2="a128 a145" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a161" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a158" order="S"/>
                  <bond atomRefs2="a131 a159" order="S"/>
                  <bond atomRefs2="a131 a145" order="S"/>
                  <bond atomRefs2="a132 a160" order="S"/>
                  <bond atomRefs2="a133 a157" order="S"/>
                  <bond atomRefs2="a133 a151" order="S"/>
                  <bond atomRefs2="a133 a141" order="S"/>
                  <bond atomRefs2="a133 a152" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a134 a153" order="S"/>
                  <bond atomRefs2="a134 a154" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a144" order="S"/>
                  <bond atomRefs2="a135 a162" order="S"/>
                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a136 a153" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a143" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a162" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a149" order="S"/>
                  <bond atomRefs2="a138 a147" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a139 a156" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a140 a163" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a147" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a142 a149" order="S"/>
                  <bond atomRefs2="a143 a150" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a162" order="S"/>
                  <bond atomRefs2="a144 a159" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a159" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a161" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a167" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu161O2">
                  <atomArray count="2 3 161 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10286.926200000024</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">1794.0000</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 2 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="1.40457"
                        xFract="0.0965878"
                        y3="0.0174546"
                        yFract="0.0012003"
                        z3="1.61624"
                        zFract="0.07346545"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.56672"
                        xFract="0.10773834"
                        y3="11.1453"
                        yFract="0.76642672"
                        z3="21.9857833"
                        zFract="0.99935379"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.55756"
                        xFract="0.10710843"
                        y3="3.98406"
                        yFract="0.2739711"
                        z3="2.40933"
                        zFract="0.109515"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.006154"
                        xFract="0.96315853"
                        y3="7.93791"
                        yFract="0.54586475"
                        z3="1.95932"
                        zFract="0.08906"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.4590"
                        xFract="0.71923206"
                        y3="13.594949"
                        yFract="0.93488127"
                        z3="1.86156"
                        zFract="0.08461636"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.1794"
                        xFract="0.83753848"
                        y3="11.8921"
                        yFract="0.81778178"
                        z3="1.61917"
                        zFract="0.07359864"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.9450"
                        xFract="0.82141954"
                        y3="0.939496"
                        yFract="0.06460614"
                        z3="3.05948"
                        zFract="0.13906727"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.6174"
                        xFract="0.73012472"
                        y3="7.88337"
                        yFract="0.5421142"
                        z3="1.57343"
                        zFract="0.07151955"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.7153"
                        xFract="0.94315742"
                        y3="13.7449"
                        yFract="0.94519292"
                        z3="2.42174"
                        zFract="0.11007909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.1089"
                        xFract="0.97022404"
                        y3="1.64986"
                        yFract="0.11345561"
                        z3="1.96572"
                        zFract="0.08935091"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.4638"
                        xFract="0.85709576"
                        y3="6.2142"
                        yFract="0.42733071"
                        z3="1.10422"
                        zFract="0.05019182"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.0908"
                        xFract="0.96897936"
                        y3="10.3315"
                        yFract="0.71046429"
                        z3="1.14931"
                        zFract="0.05224136"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.07106"
                        xFract="0.211187"
                        y3="12.8931"
                        yFract="0.88661735"
                        z3="0.925501"
                        zFract="0.04206823"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.69999"
                        xFract="0.11690289"
                        y3="1.66838"
                        yFract="0.11472917"
                        z3="3.41518"
                        zFract="0.15523545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.48992"
                        xFract="0.10245704"
                        y3="6.36561"
                        yFract="0.43774269"
                        z3="1.54434"
                        zFract="0.07019727"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.50612"
                        xFract="0.10357107"
                        y3="8.7397"
                        yFract="0.60100129"
                        z3="0.702883"
                        zFract="0.03194923"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.83432"
                        xFract="0.26367395"
                        y3="0.216444"
                        yFract="0.01488416"
                        z3="2.38881"
                        zFract="0.10858227"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.00686"
                        xFract="0.20677217"
                        y3="10.4200"
                        yFract="0.71655016"
                        z3="1.75532"
                        zFract="0.07978727"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.63139"
                        xFract="0.2497191"
                        y3="4.93443"
                        yFract="0.33932501"
                        z3="1.20196"
                        zFract="0.05463455"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.55155"
                        xFract="0.24422876"
                        y3="7.26769"
                        yFract="0.49977585"
                        z3="0.366706"
                        zFract="0.01666845"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.99391"
                        xFract="0.41218207"
                        y3="13.2232"
                        yFract="0.90931728"
                        z3="1.57891"
                        zFract="0.07176864"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.69032"
                        xFract="0.25377153"
                        y3="2.62518"
                        yFract="0.18052525"
                        z3="2.13754"
                        zFract="0.09716091"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.67384"
                        xFract="0.39017188"
                        y3="5.90112"
                        yFract="0.4058012"
                        z3="0.0770593"
                        zFract="0.0035027"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.10974"
                        xFract="0.35138052"
                        y3="8.98049"
                        yFract="0.61755965"
                        z3="1.28489"
                        zFract="0.05840409"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.00066"
                        xFract="0.41264624"
                        y3="1.16818"
                        yFract="0.08033201"
                        z3="1.72224"
                        zFract="0.07828364"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.52682"
                        xFract="0.44882859"
                        y3="10.8255"
                        yFract="0.7444351"
                        z3="2.30186"
                        zFract="0.10463"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.74083"
                        xFract="0.39477856"
                        y3="3.52386"
                        yFract="0.24232461"
                        z3="0.93953"
                        zFract="0.04270591"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.22881"
                        xFract="0.4971022"
                        y3="7.63837"
                        yFract="0.52526634"
                        z3="1.01132"
                        zFract="0.04596909"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.12093"
                        xFract="0.55845045"
                        y3="14.3281"
                        yFract="0.98529772"
                        z3="1.45134"
                        zFract="0.06597"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.57296"
                        xFract="0.65830192"
                        y3="1.4738"
                        yFract="0.10134852"
                        z3="2.33046"
                        zFract="0.10593"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.21217"
                        xFract="0.63349154"
                        y3="6.11575"
                        yFract="0.42056062"
                        z3="0.642069"
                        zFract="0.02918495"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6866"
                        xFract="0.59734977"
                        y3="9.47736"
                        yFract="0.65172781"
                        z3="1.98384"
                        zFract="0.09017455"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.04831"
                        xFract="0.07208893"
                        y3="12.1156"
                        yFract="0.83315116"
                        z3="2.20068"
                        zFract="0.10003091"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="13.640007"
                        xFract="0.93797976"
                        y3="1.2427"
                        yFract="0.08545651"
                        z3="7.0060"
                        zFract="0.31845455"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.063817"
                        xFract="0.96712383"
                        y3="5.54628"
                        yFract="0.38139998"
                        z3="2.85907"
                        zFract="0.12995773"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.628337"
                        xFract="0.93717726"
                        y3="8.83065"
                        yFract="0.60725563"
                        z3="4.43073"
                        zFract="0.20139682"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.1514"
                        xFract="0.69807939"
                        y3="11.3140"
                        yFract="0.77802768"
                        z3="3.07364"
                        zFract="0.13971091"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.8098"
                        xFract="0.81212227"
                        y3="0.303961"
                        yFract="0.02090243"
                        z3="5.53651"
                        zFract="0.25165955"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.5365"
                        xFract="0.86209511"
                        y3="3.74936"
                        yFract="0.25783153"
                        z3="1.98106"
                        zFract="0.09004818"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.0583"
                        xFract="0.82921082"
                        y3="9.59331"
                        yFract="0.65970132"
                        z3="2.50689"
                        zFract="0.11394955"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="14.0628"
                        xFract="0.96705389"
                        y3="0.782484"
                        yFract="0.05380893"
                        z3="4.47857"
                        zFract="0.20357136"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.6216"
                        xFract="0.93671397"
                        y3="11.1886"
                        yFract="0.76940433"
                        z3="3.46676"
                        zFract="0.15758"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="14.1863"
                        xFract="0.97554659"
                        y3="3.22343"
                        yFract="0.221665"
                        z3="3.74474"
                        zFract="0.17021545"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.1268"
                        xFract="0.83392135"
                        y3="7.22643"
                        yFract="0.49693854"
                        z3="3.45921"
                        zFract="0.15723682"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.19135"
                        xFract="0.15069215"
                        y3="13.76466"
                        yFract="0.94655175"
                        z3="3.83981"
                        zFract="0.17453682"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.00564"
                        xFract="0.06915465"
                        y3="9.58697"
                        yFract="0.65926534"
                        z3="3.04681"
                        zFract="0.13849136"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.01736"
                        xFract="0.0699606"
                        y3="4.8503"
                        yFract="0.33353966"
                        z3="4.89185"
                        zFract="0.22235682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.01341"
                        xFract="0.06968897"
                        y3="7.18204"
                        yFract="0.49388598"
                        z3="3.94091"
                        zFract="0.17913227"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.26383"
                        xFract="0.29320999"
                        y3="12.2214"
                        yFract="0.84042669"
                        z3="2.93975"
                        zFract="0.133625"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.12156"
                        xFract="0.21465972"
                        y3="3.40388"
                        yFract="0.23407397"
                        z3="4.56462"
                        zFract="0.20748273"/>
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         </module>
      </module>
   </module>
</module>
