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                  <bond atomRefs2="a122 a149" order="S"/>
                  <bond atomRefs2="a122 a148" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a122 a128" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a130" order="S"/>
                  <bond atomRefs2="a126 a144" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a127 a145" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a133" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a128 a149" order="S"/>
                  <bond atomRefs2="a129 a154" order="S"/>
                  <bond atomRefs2="a129 a155" order="S"/>
                  <bond atomRefs2="a129 a156" order="S"/>
                  <bond atomRefs2="a129 a152" order="S"/>
                  <bond atomRefs2="a130 a156" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a130 a153" order="S"/>
                  <bond atomRefs2="a130 a150" order="S"/>
                  <bond atomRefs2="a130 a147" order="S"/>
                  <bond atomRefs2="a131 a139" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a138" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
                  <bond atomRefs2="a131 a156" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a143" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a141" order="S"/>
                  <bond atomRefs2="a132 a164" order="S"/>
                  <bond atomRefs2="a132 a138" order="S"/>
                  <bond atomRefs2="a133 a149" order="S"/>
                  <bond atomRefs2="a133 a148" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a143" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a148" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a138" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a154" order="S"/>
                  <bond atomRefs2="a136 a154" order="S"/>
                  <bond atomRefs2="a136 a155" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a136 a146" order="S"/>
                  <bond atomRefs2="a137 a151" order="S"/>
                  <bond atomRefs2="a137 a156" order="S"/>
                  <bond atomRefs2="a137 a153" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a164" order="S"/>
                  <bond atomRefs2="a138 a165" order="S"/>
                  <bond atomRefs2="a139 a146" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a158" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a140 a161" order="S"/>
                  <bond atomRefs2="a140 a154" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a142 a157" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a146 a161" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a151" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a158 a162" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 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">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</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="1.08783"
                        xFract="0.0748066"
                        y3="13.685186"
                        yFract="0.94108658"
                        z3="2.36704"
                        zFract="0.10759273"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.347548"
                        xFract="0.9866351"
                        y3="9.36918"
                        yFract="0.64428862"
                        z3="2.60253"
                        zFract="0.11829682"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.153529"
                        xFract="0.90452622"
                        y3="1.5001"
                        yFract="0.10315709"
                        z3="0.978714"
                        zFract="0.044487"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.5034086"
                        xFract="0.99735314"
                        y3="6.91108"
                        yFract="0.47525292"
                        z3="1.58748"
                        zFract="0.07215818"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.2552"
                        xFract="0.7739842"
                        y3="0.0596815"
                        yFract="0.00410411"
                        z3="0.715532"
                        zFract="0.03252418"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.89782"
                        xFract="0.6806415"
                        y3="10.2020"
                        yFract="0.70155899"
                        z3="0.824843"
                        zFract="0.03749286"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.9878"
                        xFract="0.75559595"
                        y3="2.6897"
                        yFract="0.18496209"
                        z3="1.37064"
                        zFract="0.06230182"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.4162"
                        xFract="0.71628884"
                        y3="6.7612"
                        yFract="0.46494615"
                        z3="1.25883"
                        zFract="0.05721955"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.4932"
                        xFract="0.92788432"
                        y3="13.4909"
                        yFract="0.92772615"
                        z3="0.970464"
                        zFract="0.044112"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.3293"
                        xFract="0.91661344"
                        y3="0.0402233"
                        yFract="0.00276603"
                        z3="3.09934"
                        zFract="0.14087909"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.4667"
                        xFract="0.85729519"
                        y3="5.37041"
                        yFract="0.36930596"
                        z3="1.77147"
                        zFract="0.08052136"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.3999"
                        xFract="0.85270156"
                        y3="8.02007"
                        yFract="0.55151463"
                        z3="1.87231"
                        zFract="0.085105"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.38084"
                        xFract="0.23248958"
                        y3="12.7601"
                        yFract="0.87747137"
                        z3="1.88046"
                        zFract="0.08547545"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.82118"
                        xFract="0.19400355"
                        y3="0.7637"
                        yFract="0.05251721"
                        z3="1.65387"
                        zFract="0.07517591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="14.341213"
                        xFract="0.98619946"
                        y3="3.73354"
                        yFract="0.25674363"
                        z3="1.10379"
                        zFract="0.05017227"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.97336"
                        xFract="0.13570167"
                        y3="8.35629"
                        yFract="0.5746354"
                        z3="2.06735"
                        zFract="0.09397045"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.06823"
                        xFract="0.34852601"
                        y3="14.4588253"
                        yFract="0.99428729"
                        z3="1.08573"
                        zFract="0.04935136"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.71834"
                        xFract="0.25569838"
                        y3="10.1864"
                        yFract="0.70048623"
                        z3="1.43597"
                        zFract="0.06527136"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.27875"
                        xFract="0.15670237"
                        y3="3.31685"
                        yFract="0.22808919"
                        z3="1.55812"
                        zFract="0.07082364"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.10931"
                        xFract="0.28258414"
                        y3="7.49756"
                        yFract="0.51558328"
                        z3="1.22427"
                        zFract="0.05564864"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.51139"
                        xFract="0.37900071"
                        y3="12.0031"
                        yFract="0.82541489"
                        z3="0.854528"
                        zFract="0.03884218"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.58825"
                        xFract="0.31551931"
                        y3="2.44351"
                        yFract="0.16803239"
                        z3="0.922892"
                        zFract="0.04194964"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.16889"
                        xFract="0.28668126"
                        y3="4.95232"
                        yFract="0.34055525"
                        z3="0.888071"
                        zFract="0.04036686"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.10732"
                        xFract="0.41998091"
                        y3="8.64731"
                        yFract="0.59464792"
                        z3="2.15014"
                        zFract="0.09773364"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.88749"
                        xFract="0.47363071"
                        y3="1.46727"
                        yFract="0.10089948"
                        z3="0.657483"
                        zFract="0.02988559"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.6704"
                        xFract="0.52746894"
                        y3="10.8763"
                        yFract="0.74792845"
                        z3="1.6772"
                        zFract="0.07623636"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40769"
                        xFract="0.4406364"
                        y3="4.19515"
                        yFract="0.28848708"
                        z3="0.0883937"
                        zFract="0.0040179"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.01664"
                        xFract="0.41374514"
                        y3="5.98938"
                        yFract="0.41187055"
                        z3="2.14334"
                        zFract="0.09742455"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.58716"
                        xFract="0.65927841"
                        y3="12.6814"
                        yFract="0.87205942"
                        z3="1.02678"
                        zFract="0.04667182"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.66173"
                        xFract="0.59563954"
                        y3="3.24233"
                        yFract="0.22296469"
                        z3="0.808675"
                        zFract="0.03675795"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.22497"
                        xFract="0.56560495"
                        y3="5.61022"
                        yFract="0.38579693"
                        z3="1.2271"
                        zFract="0.05577727"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.37138"
                        xFract="0.57567309"
                        y3="8.24238"
                        yFract="0.56680218"
                        z3="1.30798"
                        zFract="0.05945364"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.841828"
                        xFract="0.95185835"
                        y3="12.0462"
                        yFract="0.82837874"
                        z3="2.94814"
                        zFract="0.13400636"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.678076"
                        xFract="0.04662912"
                        y3="0.455651"
                        yFract="0.03133367"
                        z3="4.58324"
                        zFract="0.20832909"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.53381886"
                        xFract="0.99944435"
                        y3="4.93807"
                        yFract="0.33957532"
                        z3="3.15771"
                        zFract="0.14353227"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.271761"
                        xFract="0.98142347"
                        y3="8.24766"
                        yFract="0.56716526"
                        z3="5.97331"
                        zFract="0.27151409"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.5264"
                        xFract="0.79263375"
                        y3="13.0052"
                        yFract="0.89432611"
                        z3="2.51548"
                        zFract="0.11434"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.0098"
                        xFract="0.75710882"
                        y3="0.974424"
                        yFract="0.06700803"
                        z3="3.12427"
                        zFract="0.14201227"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.1915"
                        xFract="0.70083694"
                        y3="4.68355"
                        yFract="0.32207279"
                        z3="2.63804"
                        zFract="0.11991091"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.3527"
                        xFract="0.71192215"
                        y3="8.84276"
                        yFract="0.60808839"
                        z3="2.77005"
                        zFract="0.12591136"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.5285"
                        xFract="0.93031178"
                        y3="13.324939"
                        yFract="0.91631354"
                        z3="5.41581"
                        zFract="0.24617318"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.0578"
                        xFract="0.82917644"
                        y3="10.5938"
                        yFract="0.72850183"
                        z3="2.03966"
                        zFract="0.09271182"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.8690"
                        xFract="0.88496007"
                        y3="2.91305"
                        yFract="0.20032115"
                        z3="3.02689"
                        zFract="0.13758591"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.6361"
                        xFract="0.93771109"
                        y3="7.12107"
                        yFract="0.48969326"
                        z3="3.88317"
                        zFract="0.17650773"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="3.06151"
                        xFract="0.21053028"
                        y3="14.11197"
                        yFract="0.97043515"
                        z3="4.07568"
                        zFract="0.18525818"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.54496"
                        xFract="0.10624197"
                        y3="11.0853"
                        yFract="0.76230071"
                        z3="2.42834"
                        zFract="0.11037909"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="0.561392"
                        xFract="0.03860514"
                        y3="1.68508"
                        yFract="0.11587758"
                        z3="2.3463"
                        zFract="0.10665"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.56488"
                        xFract="0.1076118"
                        y3="6.90928"
                        yFract="0.47512914"
                        z3="4.22763"
                        zFract="0.192165"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="5.50078"
                        xFract="0.37827109"
                        y3="13.3279"
                        yFract="0.91651716"
                        z3="3.27092"
                        zFract="0.14867818"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="2.52777"
                        xFract="0.17382668"
                        y3="2.08966"
                        yFract="0.14369925"
                        z3="3.71754"
                        zFract="0.16897909"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.03067"
                        xFract="0.1396427"
                        y3="5.75765"
                        yFract="0.39593522"
                        z3="1.7885"
                        zFract="0.08129545"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.99219"
                        xFract="0.27453017"
                        y3="8.87244"
                        yFract="0.61012939"
                        z3="3.44351"
                        zFract="0.15652318"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.77962"
                        xFract="0.32867922"
                        y3="1.26817"
                        yFract="0.087208"
                        z3="3.22813"
                        zFract="0.14673318"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.51273"
                        xFract="0.37909285"
                        y3="10.8986"
                        yFract="0.74946195"
                        z3="2.96572"
                        zFract="0.13480545"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.31783"
                        xFract="0.29692339"
                        y3="3.80084"
                        yFract="0.26137164"
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               <formula concise="C2H2Cu161O2">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10286.926200000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
