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                  <bond atomRefs2="a124 a128" order="S"/>
                  <bond atomRefs2="a125 a138" order="S"/>
                  <bond atomRefs2="a125 a128" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a160" order="S"/>
                  <bond atomRefs2="a125 a136" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a127 a138" order="S"/>
                  <bond atomRefs2="a127 a135" order="S"/>
                  <bond atomRefs2="a127 a136" order="S"/>
                  <bond atomRefs2="a128 a138" order="S"/>
                  <bond atomRefs2="a128 a141" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a139" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a161" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a139" order="S"/>
                  <bond atomRefs2="a133 a161" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a139" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a161" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a160" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a137 a160" order="S"/>
                  <bond atomRefs2="a137 a159" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a142" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a160" order="S"/>
                  <bond atomRefs2="a140 a159" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a158" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a157" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a154" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a151" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a158" order="S"/>
                  <bond atomRefs2="a146 a157" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a151" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a164 a167" order="S"/>
               </bondArray>
               <formula concise="C2H3Cu161O">
                  <atomArray count="2 3 161 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10270.926800000023</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">1788.0000</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 1 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="0.888748"
                        xFract="0.06111636"
                        y3="13.093259"
                        yFract="0.90038165"
                        z3="1.7846"
                        zFract="0.08111818"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.4807454"
                        xFract="0.99579466"
                        y3="9.33203"
                        yFract="0.64173393"
                        z3="21.9734764"
                        zFract="0.99879438"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.123649"
                        xFract="0.90247147"
                        y3="2.7642"
                        yFract="0.19008522"
                        z3="1.27821"
                        zFract="0.05810045"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.546872"
                        xFract="0.93157517"
                        y3="6.78581"
                        yFract="0.4666385"
                        z3="2.42391"
                        zFract="0.11017773"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.7059"
                        xFract="0.73621059"
                        y3="13.058049"
                        yFract="0.89796037"
                        z3="2.18544"
                        zFract="0.09933818"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.1360"
                        xFract="0.76578719"
                        y3="10.8353"
                        yFract="0.74510901"
                        z3="0.807227"
                        zFract="0.03669214"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.6659"
                        xFract="0.73345991"
                        y3="2.80784"
                        yFract="0.1930862"
                        z3="1.50673"
                        zFract="0.06848773"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.0192"
                        xFract="0.75775523"
                        y3="7.06682"
                        yFract="0.48596267"
                        z3="1.22309"
                        zFract="0.055595"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.7534"
                        xFract="0.94577744"
                        y3="11.2153"
                        yFract="0.7712404"
                        z3="1.4653"
                        zFract="0.06660455"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.3889"
                        xFract="0.98947875"
                        y3="0.740539"
                        yFract="0.0509245"
                        z3="1.82419"
                        zFract="0.08291773"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.0426"
                        xFract="0.82813118"
                        y3="4.8936"
                        yFract="0.33651726"
                        z3="1.81804"
                        zFract="0.08263818"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.5661"
                        xFract="0.86413061"
                        y3="8.97323"
                        yFract="0.6170604"
                        z3="1.5715"
                        zFract="0.07143182"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.41803"
                        xFract="0.0975134"
                        y3="11.3515"
                        yFract="0.78060644"
                        z3="0.0715122"
                        zFract="0.00325055"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.03152"
                        xFract="0.07093434"
                        y3="2.67028"
                        yFract="0.18362664"
                        z3="0.731759"
                        zFract="0.03326177"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.866315"
                        xFract="0.05957372"
                        y3="7.02936"
                        yFract="0.48338666"
                        z3="0.636481"
                        zFract="0.02893095"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.38122"
                        xFract="0.1637489"
                        y3="9.0780"
                        yFract="0.6242651"
                        z3="0.543306"
                        zFract="0.02469573"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.3362"
                        xFract="0.16065302"
                        y3="0.538736"
                        yFract="0.03704716"
                        z3="1.32089"
                        zFract="0.06004045"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.93791"
                        xFract="0.27079751"
                        y3="11.0519"
                        yFract="0.7600039"
                        z3="0.502326"
                        zFract="0.022833"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.16271"
                        xFract="0.14872267"
                        y3="4.83922"
                        yFract="0.33277772"
                        z3="0.95798"
                        zFract="0.04354455"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.45504"
                        xFract="0.23759208"
                        y3="6.88423"
                        yFract="0.47340653"
                        z3="1.13538"
                        zFract="0.05160818"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.44052"
                        xFract="0.23659358"
                        y3="12.8868"
                        yFract="0.88618412"
                        z3="2.01059"
                        zFract="0.09139045"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.96092"
                        xFract="0.47868026"
                        y3="0.638629"
                        yFract="0.04391648"
                        z3="0.627055"
                        zFract="0.0285025"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.87548"
                        xFract="0.3352712"
                        y3="4.81172"
                        yFract="0.33088663"
                        z3="1.56343"
                        zFract="0.071065"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.9373"
                        xFract="0.33952237"
                        y3="8.87213"
                        yFract="0.61010807"
                        z3="1.18248"
                        zFract="0.05374909"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.50462"
                        xFract="0.37853516"
                        y3="13.104279"
                        yFract="0.90113946"
                        z3="0.531169"
                        zFract="0.02414405"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.43589"
                        xFract="0.44257562"
                        y3="10.9273"
                        yFract="0.75143556"
                        z3="1.23587"
                        zFract="0.05617591"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.25225"
                        xFract="0.5674809"
                        y3="2.82372"
                        yFract="0.19417822"
                        z3="0.699046"
                        zFract="0.03177482"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.32631"
                        xFract="0.43504016"
                        y3="6.86783"
                        yFract="0.47227876"
                        z3="1.74699"
                        zFract="0.07940864"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.63437"
                        xFract="0.59375808"
                        y3="10.7767"
                        yFract="0.74107928"
                        z3="0.11569"
                        zFract="0.00525864"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.43128"
                        xFract="0.64855904"
                        y3="0.616798"
                        yFract="0.04241523"
                        z3="1.4164"
                        zFract="0.06438182"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.59668"
                        xFract="0.65993307"
                        y3="4.99035"
                        yFract="0.34317045"
                        z3="0.961798"
                        zFract="0.04371809"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.81449"
                        xFract="0.53737755"
                        y3="8.96377"
                        yFract="0.61640986"
                        z3="1.81041"
                        zFract="0.08229136"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.272436"
                        xFract="0.98146989"
                        y3="10.8153"
                        yFract="0.74373368"
                        z3="3.9262"
                        zFract="0.17846364"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.365635"
                        xFract="0.02514355"
                        y3="0.338567"
                        yFract="0.02328217"
                        z3="4.18497"
                        zFract="0.19022591"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.0683307"
                        xFract="0.00469888"
                        y3="4.49376"
                        yFract="0.30902154"
                        z3="2.33604"
                        zFract="0.10618364"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="12.949049"
                        xFract="0.89046479"
                        y3="8.67467"
                        yFract="0.59652938"
                        z3="4.09145"
                        zFract="0.185975"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.1828"
                        xFract="0.76900548"
                        y3="12.8623"
                        yFract="0.88449934"
                        z3="4.7437"
                        zFract="0.21562273"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.9489"
                        xFract="0.82168773"
                        y3="0.745781"
                        yFract="0.05128498"
                        z3="2.29885"
                        zFract="0.10449318"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.0442"
                        xFract="0.69070759"
                        y3="4.70385"
                        yFract="0.32346876"
                        z3="3.35342"
                        zFract="0.15242818"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.3857"
                        xFract="0.71419145"
                        y3="8.90871"
                        yFract="0.61262356"
                        z3="2.80663"
                        zFract="0.12757409"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.2360"
                        xFract="0.91019749"
                        y3="13.157289"
                        yFract="0.90478479"
                        z3="3.09166"
                        zFract="0.14053"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="11.8296"
                        xFract="0.81348385"
                        y3="10.9578"
                        yFract="0.75353295"
                        z3="3.11492"
                        zFract="0.14158727"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.6651"
                        xFract="0.93970533"
                        y3="2.45379"
                        yFract="0.16873931"
                        z3="3.66897"
                        zFract="0.16677136"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="11.3796"
                        xFract="0.78253879"
                        y3="6.78664"
                        yFract="0.46669558"
                        z3="3.61477"
                        zFract="0.16430773"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.88376"
                        xFract="0.19830697"
                        y3="0.071335"
                        yFract="0.00490548"
                        z3="3.66946"
                        zFract="0.16679364"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="0.408134"
                        xFract="0.02806607"
                        y3="8.89506"
                        yFract="0.6116849"
                        z3="2.28504"
                        zFract="0.10386545"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.59575"
                        xFract="0.10973464"
                        y3="2.32557"
                        yFract="0.15992203"
                        z3="3.02977"
                        zFract="0.13771682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.45616"
                        xFract="0.10013548"
                        y3="6.53791"
                        yFract="0.44959121"
                        z3="2.90429"
                        zFract="0.13201318"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.93006"
                        xFract="0.13272407"
                        y3="10.8907"
                        yFract="0.74891869"
                        z3="2.34564"
                        zFract="0.10662"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.56504"
                        xFract="0.24515643"
                        y3="2.70075"
                        yFract="0.18572196"
                        z3="1.40163"
                        zFract="0.06371045"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.9334"
                        xFract="0.20172056"
                        y3="4.44888"
                        yFract="0.30593528"
                        z3="3.21678"
                        zFract="0.14621727"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="2.96508"
                        xFract="0.20389909"
                        y3="8.61137"
                        yFract="0.59217644"
                        z3="2.91544"
                        zFract="0.13252"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.82905"
                        xFract="0.33207836"
                        y3="0.462373"
                        yFract="0.03179592"
                        z3="2.00083"
                        zFract="0.09094682"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.5311"
                        xFract="0.31158929"
                        y3="10.6677"
                        yFract="0.73358369"
                        z3="2.91477"
                        zFract="0.13248955"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="6.1322"
                        xFract="0.42169183"
                        y3="2.59962"
                        yFract="0.17876757"
                        z3="2.06426"
                        zFract="0.09383"/>
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         </module>
      </module>
   </module>
</module>
