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               <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="6">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Cu O H O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">63.55 16.00 1.00 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">11.00 6.00 1.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">160 16 16 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">14.5418990584</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.5418990584</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.45321215"
                        xFract="0.3750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="5.45321215"
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                        z3="1.81773738"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="10.90642429"
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                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773738"
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                  <atom elementType="Cu"
                        id="a60"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="12.72416168"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a72"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a73"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a74"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a75"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="3.63547476"
                        zFract="0.18177374"/>
                  <atom elementType="Cu"
                        id="a76"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="10.90642429"
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                        z3="3.63547476"
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                  <atom elementType="Cu"
                        id="a77"
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                        z3="3.63547476"
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                  <atom elementType="Cu"
                        id="a78"
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                        y3="5.45321215"
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                  <atom elementType="Cu"
                        id="a79"
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                  <atom elementType="Cu"
                        id="a80"
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                  <atom elementType="Cu"
                        id="a81"
                        x3="7.27094953"
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                  <bond atomRefs2="a168 a184" order="S"/>
                  <bond atomRefs2="a169 a185" order="S"/>
                  <bond atomRefs2="a170 a186" order="S"/>
                  <bond atomRefs2="a171 a187" order="S"/>
                  <bond atomRefs2="a172 a188" order="S"/>
                  <bond atomRefs2="a173 a189" order="S"/>
                  <bond atomRefs2="a174 a190" order="S"/>
                  <bond atomRefs2="a175 a191" order="S"/>
                  <bond atomRefs2="a176 a192" order="S"/>
                  <bond atomRefs2="a193 a195" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
                  <bond atomRefs2="a194 a196" order="S"/>
                  <bond atomRefs2="a195 a197" order="S"/>
               </bondArray>
               <formula concise="C2H18Cu160O17">
                  <atomArray count="2 18 160 17" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10463.371200000032</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
