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                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a118" order="S"/>
                  <bond atomRefs2="a111 a148" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a114 a149" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a121" order="S"/>
                  <bond atomRefs2="a116 a151" order="S"/>
                  <bond atomRefs2="a117 a154" order="S"/>
                  <bond atomRefs2="a117 a124" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a155" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a122 a157" order="S"/>
                  <bond atomRefs2="a123 a130" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a160" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a219" order="S"/>
                  <bond atomRefs2="a126 a161" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a163" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a129 a136" order="S"/>
                  <bond atomRefs2="a129 a166" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a218" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a167" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a169" order="S"/>
                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a135 a172" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a143" order="S"/>
                  <bond atomRefs2="a138 a173" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a175" order="S"/>
                  <bond atomRefs2="a141 a178" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a179" order="S"/>
                  <bond atomRefs2="a145 a176" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
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                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a185" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a187" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a190" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a191" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a193" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a196" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a162 a197" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a199" order="S"/>
                  <bond atomRefs2="a164 a169" order="S"/>
                  <bond atomRefs2="a165 a172" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a202" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a203" order="S"/>
                  <bond atomRefs2="a168 a173" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a175" order="S"/>
                  <bond atomRefs2="a170 a205" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a171 a178" order="S"/>
                  <bond atomRefs2="a171 a208" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a174 a179" order="S"/>
                  <bond atomRefs2="a174 a209" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a211" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a177 a214" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a215" order="S"/>
                  <bond atomRefs2="a181 a212" order="S"/>
                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a190" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a186 a191" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a189 a196" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a194 a199" order="S"/>
                  <bond atomRefs2="a195 a202" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a203" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a200 a205" order="S"/>
                  <bond atomRefs2="a201 a208" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a204 a209" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a206 a211" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a207 a214" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a210 a215" order="S"/>
                  <bond atomRefs2="a211 a212" order="S"/>
                  <bond atomRefs2="a213 a214" order="S"/>
                  <bond atomRefs2="a215 a216" order="S"/>
                  <bond atomRefs2="a218 a219" order="S"/>
                  <bond atomRefs2="a219 a220" order="S"/>
               </bondArray>
               <formula concise="C216ClCuO2">
                  <atomArray count="216 1 1 2" elementType="C Cl Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2725.3089999999966</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">894.0000</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">0.05</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>
            </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 C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005|PAW_PBE Cl 17Jan2003</array>
                  <array dictRef="cc:atomType" size="4">C O Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 16.000 63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 6.000 11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">216 2 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2021.02716885</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2021.01106247</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2021.01911566</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3114</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2495671E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.80193</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801934747302461</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="7.40189"
                        xFract="0.00024041"
                        y3="12.81428"
                        yFract="0.99964349"
                        z3="18.95841"
                        zFract="0.99781105"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.23434"
                        xFract="0.05579477"
                        y3="0.70749"
                        yFract="0.05519138"
                        z3="18.95743"
                        zFract="0.99775947"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.47476"
                        xFract="0.11112463"
                        y3="1.43743"
                        yFract="0.11213408"
                        z3="3.4494"
                        zFract="0.18154737"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24141"
                        xFract="0.05557578"
                        y3="0.72535"
                        yFract="0.05658464"
                        z3="3.45503"
                        zFract="0.18184368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="14.78934"
                        xFract="0.99747573"
                        y3="0.04291"
                        yFract="0.00334741"
                        z3="6.92433"
                        zFract="0.36443842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22305"
                        xFract="0.05311376"
                        y3="0.75667"
                        yFract="0.05902792"
                        z3="6.92121"
                        zFract="0.36427421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23428"
                        xFract="0.00023382"
                        y3="2.13184"
                        yFract="0.16630509"
                        z3="18.95535"
                        zFract="0.99765"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.46778"
                        xFract="0.05578579"
                        y3="2.8441"
                        yFract="0.22186858"
                        z3="18.95333"
                        zFract="0.99754368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.70849"
                        xFract="0.11114538"
                        y3="3.57378"
                        yFract="0.278791"
                        z3="3.44535"
                        zFract="0.18133421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47481"
                        xFract="0.05556761"
                        y3="2.86187"
                        yFract="0.22325482"
                        z3="3.44475"
                        zFract="0.18130263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="16.02447"
                        xFract="0.99747561"
                        y3="2.18222"
                        yFract="0.17023524"
                        z3="6.91623"
                        zFract="0.36401211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45494"
                        xFract="0.05302308"
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      </module>
   </module>
</module>
