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                  <bond atomRefs2="a115 a120" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a116 a124" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a126" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a149" order="S"/>
                  <bond atomRefs2="a117 a144" order="S"/>
                  <bond atomRefs2="a117 a148" order="S"/>
                  <bond atomRefs2="a117 a147" order="S"/>
                  <bond atomRefs2="a118 a149" order="S"/>
                  <bond atomRefs2="a118 a148" order="S"/>
                  <bond atomRefs2="a119 a168" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a164" order="S"/>
                  <bond atomRefs2="a119 a158" order="S"/>
                  <bond atomRefs2="a119 a130" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a129" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a121 a129" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a167" order="S"/>
                  <bond atomRefs2="a122 a170" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a123 a168" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a167" order="S"/>
                  <bond atomRefs2="a123 a169" order="S"/>
                  <bond atomRefs2="a123 a132" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a125 a132" order="S"/>
                  <bond atomRefs2="a126 a173" order="S"/>
                  <bond atomRefs2="a126 a132" order="S"/>
                  <bond atomRefs2="a126 a171" order="S"/>
                  <bond atomRefs2="a126 a134" order="S"/>
                  <bond atomRefs2="a126 a172" order="S"/>
                  <bond atomRefs2="a128 a136" order="S"/>
                  <bond atomRefs2="a128 a135" order="S"/>
                  <bond atomRefs2="a128 a139" order="S"/>
                  <bond atomRefs2="a128 a137" order="S"/>
                  <bond atomRefs2="a129 a133" order="S"/>
                  <bond atomRefs2="a130 a161" order="S"/>
                  <bond atomRefs2="a130 a168" order="S"/>
                  <bond atomRefs2="a130 a158" order="S"/>
                  <bond atomRefs2="a130 a157" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a131 a161" order="S"/>
                  <bond atomRefs2="a131 a157" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a150" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a131 a139" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a138" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a138" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a154" order="S"/>
                  <bond atomRefs2="a134 a155" order="S"/>
                  <bond atomRefs2="a134 a169" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a139" order="S"/>
                  <bond atomRefs2="a135 a152" order="S"/>
                  <bond atomRefs2="a135 a154" order="S"/>
                  <bond atomRefs2="a135 a155" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a153" order="S"/>
                  <bond atomRefs2="a139 a150" order="S"/>
                  <bond atomRefs2="a139 a152" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a154" order="S"/>
                  <bond atomRefs2="a150 a160" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a162" order="S"/>
                  <bond atomRefs2="a154 a160" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a162" order="S"/>
                  <bond atomRefs2="a155 a169" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a157 a161" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a158 a168" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a168" order="S"/>
                  <bond atomRefs2="a161 a166" order="S"/>
                  <bond atomRefs2="a161 a169" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a168" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a165 a170" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a167 a169" order="S"/>
                  <bond atomRefs2="a171 a173" order="S"/>
                  <bond atomRefs2="a172 a174" order="S"/>
                  <bond atomRefs2="a172 a173" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu170O">
                  <atomArray count="2 2 170 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10842.840800000025</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">1886.0000</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">170 1 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="1.24718"
                        xFract="0.08576459"
                        y3="1.71972"
                        yFract="0.11825966"
                        z3="1.27825"
                        zFract="0.05810227"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.89932"
                        xFract="0.13061018"
                        y3="11.9684"
                        yFract="0.82302868"
                        z3="0.979005"
                        zFract="0.04450023"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.454364"
                        xFract="0.03124516"
                        y3="4.2239"
                        yFract="0.29046413"
                        z3="1.38135"
                        zFract="0.06278864"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.320179"
                        xFract="0.98475302"
                        y3="9.39199"
                        yFract="0.64585719"
                        z3="1.17944"
                        zFract="0.05361091"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.9057"
                        xFract="0.88748381"
                        y3="14.5104494"
                        yFract="0.99783731"
                        z3="1.61043"
                        zFract="0.07320136"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.2800"
                        xFract="0.77568961"
                        y3="12.5107"
                        yFract="0.86032093"
                        z3="1.60201"
                        zFract="0.07281864"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="12.6169"
                        xFract="0.86762396"
                        y3="5.09508"
                        yFract="0.3503724"
                        z3="1.82373"
                        zFract="0.08289682"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.4471"
                        xFract="0.85594736"
                        y3="7.65414"
                        yFract="0.52635079"
                        z3="1.50709"
                        zFract="0.06850409"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.499501"
                        xFract="0.03434909"
                        y3="13.9768"
                        yFract="0.96113994"
                        z3="0.705953"
                        zFract="0.03208877"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.4351"
                        xFract="0.92388896"
                        y3="2.40409"
                        yFract="0.1653216"
                        z3="1.87919"
                        zFract="0.08541773"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.116801"
                        xFract="0.00803203"
                        y3="6.77469"
                        yFract="0.46587382"
                        z3="1.14564"
                        zFract="0.05207455"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.9311"
                        xFract="0.82046368"
                        y3="10.1428"
                        yFract="0.697488"
                        z3="1.55751"
                        zFract="0.07079591"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.54551"
                        xFract="0.1750466"
                        y3="14.1279"
                        yFract="0.97153061"
                        z3="1.95967"
                        zFract="0.08907591"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.84563"
                        xFract="0.1956849"
                        y3="3.47368"
                        yFract="0.23887389"
                        z3="1.36964"
                        zFract="0.06225636"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.30681"
                        xFract="0.15863196"
                        y3="5.83417"
                        yFract="0.40119726"
                        z3="1.76709"
                        zFract="0.08032227"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.36474"
                        xFract="0.23138243"
                        y3="10.0608"
                        yFract="0.69184912"
                        z3="1.58056"
                        zFract="0.07184364"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.29471"
                        xFract="0.2953335"
                        y3="1.20513"
                        yFract="0.08287295"
                        z3="1.31461"
                        zFract="0.059755"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.49363"
                        xFract="0.3090126"
                        y3="12.4040"
                        yFract="0.85298351"
                        z3="1.34459"
                        zFract="0.06111773"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.57254"
                        xFract="0.31443899"
                        y3="5.16507"
                        yFract="0.35518539"
                        z3="0.713636"
                        zFract="0.032438"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.86244"
                        xFract="0.26560768"
                        y3="7.56213"
                        yFract="0.52002355"
                        z3="0.841207"
                        zFract="0.03823668"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.68324"
                        xFract="0.45958509"
                        y3="2.025301"
                        yFract="0.13927349"
                        z3="1.24892"
                        zFract="0.05676909"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.94496"
                        xFract="0.34004912"
                        y3="3.29923"
                        yFract="0.22687752"
                        z3="2.44737"
                        zFract="0.11124409"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.26718"
                        xFract="0.43097397"
                        y3="7.02414"
                        yFract="0.4830277"
                        z3="1.68998"
                        zFract="0.07681727"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.13088"
                        xFract="0.49036787"
                        y3="11.5705"
                        yFract="0.79566637"
                        z3="1.34783"
                        zFract="0.061265"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="9.26165"
                        xFract="0.63689412"
                        y3="1.97998"
                        yFract="0.13615691"
                        z3="1.16542"
                        zFract="0.05297364"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.52477"
                        xFract="0.65498805"
                        y3="11.0472"
                        yFract="0.7596807"
                        z3="0.587107"
                        zFract="0.02668668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.90664"
                        xFract="0.4749476"
                        y3="4.58463"
                        yFract="0.31527038"
                        z3="1.28136"
                        zFract="0.05824364"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.90728"
                        xFract="0.54375842"
                        y3="9.14114"
                        yFract="0.62860703"
                        z3="1.21788"
                        zFract="0.05535818"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.83353"
                        xFract="0.60745368"
                        y3="13.4957"
                        yFract="0.92805623"
                        z3="0.914959"
                        zFract="0.04158905"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.1798"
                        xFract="0.76879918"
                        y3="2.96012"
                        yFract="0.20355801"
                        z3="2.48526"
                        zFract="0.11296636"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.9296"
                        xFract="0.75159372"
                        y3="6.14786"
                        yFract="0.42276872"
                        z3="0.245441"
                        zFract="0.01115641"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.2302"
                        xFract="0.70349822"
                        y3="8.48653"
                        yFract="0.58359159"
                        z3="0.900455"
                        zFract="0.04092977"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.557065"
                        xFract="0.03830758"
                        y3="12.8130"
                        yFract="0.88110913"
                        z3="3.03286"
                        zFract="0.13785727"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.5461"
                        xFract="0.03755355"
                        y3="3.03169"
                        yFract="0.20847965"
                        z3="3.62172"
                        zFract="0.16462364"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.225068"
                        xFract="0.01547721"
                        y3="5.71545"
                        yFract="0.39303326"
                        z3="3.35337"
                        zFract="0.15242591"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.27157"
                        xFract="0.08744181"
                        y3="10.5044"
                        yFract="0.72235407"
                        z3="2.7857"
                        zFract="0.12662273"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.6592"
                        xFract="0.8705328"
                        y3="13.1789"
                        yFract="0.90627091"
                        z3="3.62262"
                        zFract="0.16466455"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.4539"
                        xFract="0.85641497"
                        y3="1.14125"
                        yFract="0.07848012"
                        z3="3.87618"
                        zFract="0.17619"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.4601"
                        xFract="0.85684132"
                        y3="6.49394"
                        yFract="0.44656754"
                        z3="4.19168"
                        zFract="0.19053091"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.68297"
                        xFract="0.66586695"
                        y3="10.0713"
                        yFract="0.69257117"
                        z3="2.72588"
                        zFract="0.12390364"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.304001"
                        xFract="0.02090518"
                        y3="0.651089"
                        yFract="0.04477331"
                        z3="3.22195"
                        zFract="0.14645227"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.7341"
                        xFract="0.94445024"
                        y3="11.9077"
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            </molecule>
         </module>
      </module>
   </module>
</module>
