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                  <bond atomRefs2="a127 a147" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a130 a151" order="S"/>
                  <bond atomRefs2="a130 a139" order="S"/>
                  <bond atomRefs2="a130 a161" order="S"/>
                  <bond atomRefs2="a130 a138" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a159" order="S"/>
                  <bond atomRefs2="a131 a161" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a154" order="S"/>
                  <bond atomRefs2="a133 a153" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a153" order="S"/>
                  <bond atomRefs2="a134 a143" order="S"/>
                  <bond atomRefs2="a134 a152" order="S"/>
                  <bond atomRefs2="a135 a154" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a150" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a138 a151" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a161" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a159" order="S"/>
                  <bond atomRefs2="a139 a147" order="S"/>
                  <bond atomRefs2="a139 a161" order="S"/>
                  <bond atomRefs2="a139 a149" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a151" order="S"/>
                  <bond atomRefs2="a140 a149" order="S"/>
                  <bond atomRefs2="a140 a150" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a152" order="S"/>
                  <bond atomRefs2="a143 a153" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a148" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a146 a165" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a164" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a146 a163" order="S"/>
                  <bond atomRefs2="a147 a159" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a160" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a162" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a154" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu161O2">
                  <atomArray count="2 2 161 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">1793.0000</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 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="0.906422"
                        xFract="0.06233175"
                        y3="0.383771"
                        yFract="0.02639071"
                        z3="0.929615"
                        zFract="0.04225523"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.324365"
                        xFract="0.02230555"
                        y3="10.6340"
                        yFract="0.73126625"
                        z3="0.592419"
                        zFract="0.02692814"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.066998"
                        xFract="0.96734257"
                        y3="3.63774"
                        yFract="0.25015577"
                        z3="1.22346"
                        zFract="0.05561182"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.167186"
                        xFract="0.97423218"
                        y3="6.30641"
                        yFract="0.4336717"
                        z3="0.9038"
                        zFract="0.04108182"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.8715"
                        xFract="0.81636518"
                        y3="13.361619"
                        yFract="0.91883591"
                        z3="2.24642"
                        zFract="0.10211"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.8321"
                        xFract="0.88242258"
                        y3="10.9955"
                        yFract="0.75612546"
                        z3="2.03654"
                        zFract="0.09257"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.4523"
                        xFract="0.78753813"
                        y3="2.98315"
                        yFract="0.20514171"
                        z3="1.37916"
                        zFract="0.06268909"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.1350"
                        xFract="0.76571843"
                        y3="7.32999"
                        yFract="0.50406003"
                        z3="1.34004"
                        zFract="0.06091091"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.9758"
                        xFract="0.96107118"
                        y3="12.9746"
                        yFract="0.89222185"
                        z3="1.05342"
                        zFract="0.04788273"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.0618"
                        xFract="0.89821831"
                        y3="1.08732"
                        yFract="0.07477153"
                        z3="1.55123"
                        zFract="0.07051045"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.2306"
                        xFract="0.84105934"
                        y3="5.22034"
                        yFract="0.35898613"
                        z3="2.08634"
                        zFract="0.09483364"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.2068"
                        xFract="0.9081895"
                        y3="8.7037"
                        yFract="0.59852568"
                        z3="0.915713"
                        zFract="0.04162332"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.86931"
                        xFract="0.12854648"
                        y3="12.5405"
                        yFract="0.86237018"
                        z3="0.976652"
                        zFract="0.04439327"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.83104"
                        xFract="0.12591478"
                        y3="2.63509"
                        yFract="0.18120673"
                        z3="0.394475"
                        zFract="0.01793068"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.75662"
                        xFract="0.18956396"
                        y3="5.59511"
                        yFract="0.38475786"
                        z3="0.366657"
                        zFract="0.01666623"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.32462"
                        xFract="0.09108989"
                        y3="8.2106"
                        yFract="0.56461677"
                        z3="0.223756"
                        zFract="0.01017073"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.2718"
                        xFract="0.22499125"
                        y3="0.00484115"
                        yFract="0.00033291"
                        z3="0.301202"
                        zFract="0.013691"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.68876"
                        xFract="0.18489745"
                        y3="10.0753"
                        yFract="0.69284624"
                        z3="1.34718"
                        zFract="0.06123545"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.16155"
                        xFract="0.28617652"
                        y3="3.59492"
                        yFract="0.24721118"
                        z3="1.17847"
                        zFract="0.05356682"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.81377"
                        xFract="0.2622608"
                        y3="7.76157"
                        yFract="0.53373841"
                        z3="1.17519"
                        zFract="0.05341773"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.19883"
                        xFract="0.28874014"
                        y3="12.0611"
                        yFract="0.82940337"
                        z3="0.555403"
                        zFract="0.02524559"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.50719"
                        xFract="0.37871189"
                        y3="1.40152"
                        yFract="0.09637806"
                        z3="1.23042"
                        zFract="0.05592818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.26449"
                        xFract="0.36202218"
                        y3="5.7218"
                        yFract="0.39346993"
                        z3="0.634134"
                        zFract="0.02882427"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.19831"
                        xFract="0.35747119"
                        y3="9.77601"
                        yFract="0.67226502"
                        z3="0.623602"
                        zFract="0.02834555"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.84835"
                        xFract="0.47093918"
                        y3="13.748864"
                        yFract="0.94546551"
                        z3="1.27222"
                        zFract="0.05782818"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.97213"
                        xFract="0.41068433"
                        y3="11.6403"
                        yFract="0.80046629"
                        z3="2.18383"
                        zFract="0.099265"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.64351"
                        xFract="0.45685299"
                        y3="3.55435"
                        yFract="0.24442131"
                        z3="0.590567"
                        zFract="0.02684395"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.63414"
                        xFract="0.45620864"
                        y3="7.72531"
                        yFract="0.53124492"
                        z3="0.507187"
                        zFract="0.02305395"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.92632"
                        xFract="0.61383455"
                        y3="13.4013"
                        yFract="0.92156465"
                        z3="2.7415"
                        zFract="0.12461364"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.3677"
                        xFract="0.71295365"
                        y3="0.832128"
                        yFract="0.05722279"
                        z3="2.0401"
                        zFract="0.09273182"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.72719"
                        xFract="0.66890782"
                        y3="5.22382"
                        yFract="0.35922544"
                        z3="1.74193"
                        zFract="0.07917864"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.73937"
                        xFract="0.6697454"
                        y3="9.50588"
                        yFract="0.65368904"
                        z3="1.44061"
                        zFract="0.06548227"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.547896"
                        xFract="0.03767706"
                        y3="11.7424"
                        yFract="0.80748739"
                        z3="3.02544"
                        zFract="0.13752"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.73339"
                        xFract="0.05043289"
                        y3="1.99475"
                        yFract="0.13717259"
                        z3="2.72621"
                        zFract="0.12391864"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.4910873"
                        xFract="0.99650584"
                        y3="5.28517"
                        yFract="0.36344428"
                        z3="3.20491"
                        zFract="0.14567773"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.576877"
                        xFract="0.03966999"
                        y3="9.03856"
                        yFract="0.62155293"
                        z3="2.39108"
                        zFract="0.10868545"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.8353"
                        xFract="0.74510901"
                        y3="13.6377"
                        yFract="0.93782112"
                        z3="4.37959"
                        zFract="0.19907227"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.1538"
                        xFract="0.83577805"
                        y3="1.00543"
                        yFract="0.06914021"
                        z3="3.90431"
                        zFract="0.17746864"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.5912"
                        xFract="0.72832303"
                        y3="6.80655"
                        yFract="0.46806473"
                        z3="3.70899"
                        zFract="0.16859045"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.6110"
                        xFract="0.79845143"
                        y3="9.12836"
                        yFract="0.62772819"
                        z3="2.96731"
                        zFract="0.13487773"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="14.2146"
                        xFract="0.97749269"
                        y3="14.171362"
                        yFract="0.97451935"
                        z3="3.20546"
                        zFract="0.14570273"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.4406"
                        xFract="0.85550037"
                        y3="11.7132"
                        yFract="0.80547939"
                        z3="4.43334"
                        zFract="0.20151545"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.1647"
                        xFract="0.90529442"
                        y3="3.14946"
                        yFract="0.21657832"
                        z3="3.49512"
                        zFract="0.15886909"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.2371"
                        xFract="0.91027314"
                        y3="7.35123"
                        yFract="0.50552063"
                        z3="3.02488"
                        zFract="0.13749455"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.10808"
                        xFract="0.14496594"
                        y3="14.013647"
                        yFract="0.9636738"
                        z3="2.96946"
                        zFract="0.13497545"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.03916"
                        xFract="0.14022653"
                        y3="10.0518"
                        yFract="0.69123022"
                        z3="4.0428"
                        zFract="0.18376364"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.88856"
                        xFract="0.12987025"
                        y3="4.22239"
                        yFract="0.29036029"
                        z3="2.1901"
                        zFract="0.09955"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.66032"
                        xFract="0.11417491"
                        y3="6.81291"
                        yFract="0.46850208"
                        z3="2.15938"
                        zFract="0.09815364"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.34111"
                        xFract="0.22975748"
                        y3="11.8409"
                        yFract="0.81426092"
                        z3="3.02681"
                        zFract="0.13758227"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.14896"
                        xFract="0.21654393"
                        y3="1.57652"
                        yFract="0.10841225"
                        z3="2.15709"
                        zFract="0.09804955"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="4.19586"
                        xFract="0.28853591"
                        y3="5.63446"
                        yFract="0.38746384"
                        z3="2.86485"
                        zFract="0.13022045"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.23367"
                        xFract="0.22236917"
                        y3="7.85182"
                        yFract="0.53994461"
                        z3="3.71344"
                        zFract="0.16879273"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.57469"
                        xFract="0.31458684"
                        y3="13.849565"
                        yFract="0.9523904"
                        z3="2.20102"
                        zFract="0.10004636"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.6247"
                        xFract="0.31802586"
                        y3="9.69324"
                        yFract="0.66657319"
                        z3="2.96844"
                        zFract="0.13492909"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="6.10635"
                        xFract="0.41991421"
                        y3="3.24237"
                        yFract="0.22296744"
                        z3="2.90918"
                        zFract="0.13223545"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.82782"
                        xFract="0.40076059"
                        y3="7.47201"
                        yFract="0.51382629"
                        z3="2.75234"
                        zFract="0.12510636"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.5215"
                        xFract="0.44846275"
                        y3="13.4844"
                        yFract="0.92727917"
                        z3="3.76181"
                        zFract="0.17099136"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.53719"
                        xFract="0.51830851"
                        y3="1.00903"
                        yFract="0.06938777"
                        z3="2.7903"
                        zFract="0.12683182"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="7.1905"
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                  <bond atomRefs2="a164 a165" order="S"/>
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               </bondArray>
               <formula concise="C2H2Cu161O2">
                  <atomArray count="2 2 161 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10286.926200000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
