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                  <bond atomRefs2="a131 a150" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a132 a154" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a145" order="S"/>
                  <bond atomRefs2="a132 a153" order="S"/>
                  <bond atomRefs2="a133 a145" order="S"/>
                  <bond atomRefs2="a133 a140" order="S"/>
                  <bond atomRefs2="a133 a139" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a134 a154" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a151" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a154" order="S"/>
                  <bond atomRefs2="a136 a155" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a143" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a145" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a145 a153" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a153" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a157 a161" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu161O">
                  <atomArray count="2 2 161 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">1787.0000</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 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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.9064"
                        xFract="0.74999833"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.7242"
                        xFract="0.87500264"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.81774"
                        xFract="0.12500018"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.63548"
                        xFract="0.25000036"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="3.63548"
                        yFract="0.25000036"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.45321"
                        xFract="0.37499985"
                        y3="7.27095"
                        yFract="0.50000003"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="12.7242"
                        yFract="0.87500264"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="1.81774"
                        yFract="0.12500018"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="5.45321"
                        yFract="0.37499985"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="7.27095"
                        xFract="0.50000003"
                        y3="9.08869"
                        yFract="0.62500021"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81774"
                        zFract="0.08262455"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="9.08869"
                        xFract="0.62500021"
                        y3="10.9064"
                        yFract="0.74999833"
                        z3="1.81774"
                        zFract="0.08262455"/>
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
