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                  <bond atomRefs2="a119 a156" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a157" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a124 a159" order="S"/>
                  <bond atomRefs2="a124 a129" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a132" order="S"/>
                  <bond atomRefs2="a125 a162" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a163" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a165" order="S"/>
                  <bond atomRefs2="a131 a168" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a169" order="S"/>
                  <bond atomRefs2="a135 a166" order="S"/>
                  <bond atomRefs2="a136 a141" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a174" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a175" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a142 a177" order="S"/>
                  <bond atomRefs2="a143 a180" order="S"/>
                  <bond atomRefs2="a143 a150" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a211" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a181" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a183" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a149 a186" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a187" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a189" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a155 a162" order="S"/>
                  <bond atomRefs2="a155 a192" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a193" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a195" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a198" order="S"/>
                  <bond atomRefs2="a161 a168" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a169" order="S"/>
                  <bond atomRefs2="a164 a199" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a166 a201" order="S"/>
                  <bond atomRefs2="a167 a204" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a205" order="S"/>
                  <bond atomRefs2="a171 a202" order="S"/>
                  <bond atomRefs2="a172 a177" order="S"/>
                  <bond atomRefs2="a173 a180" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a181" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a178 a183" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a179 a186" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a184 a189" order="S"/>
                  <bond atomRefs2="a185 a192" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a190 a195" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a191 a198" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a194 a199" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a196 a201" order="S"/>
                  <bond atomRefs2="a197 a204" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a200 a205" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a209 a215" order="S"/>
                  <bond atomRefs2="a215 a217" order="S"/>
                  <bond atomRefs2="a215 a218" order="S"/>
                  <bond atomRefs2="a215 a216" order="S"/>
               </bondArray>
               <formula concise="C206H4Cl3AuO4">
                  <atomArray count="206 4 3 1 4" elementType="C H Cl Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2841.527349999999</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">884.0000</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="5">PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Au 04Oct2007|PAW_PBE Cl 17Jan2003</array>
                  <array dictRef="cc:atomType" size="5">C O H Au Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 16.000 1.000 196.966 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 6.000 1.000 11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">206 4 4 1 3</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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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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">-1958.46188473</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1958.44292302</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1958.45240387</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1386</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8193733E-05</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="21.92083"
                        xFract="0.99030765"
                        y3="12.57878"
                        yFract="0.98127211"
                        z3="0.42728"
                        zFract="0.02248842"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.95177"
                        xFract="0.04588571"
                        y3="0.47211"
                        yFract="0.03682936"
                        z3="0.43188"
                        zFract="0.02273053"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.2415"
                        xFract="0.1461505"
                        y3="1.86748"
                        yFract="0.14568233"
                        z3="3.97874"
                        zFract="0.20940737"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.00783"
                        xFract="0.09058705"
                        y3="1.15522"
                        yFract="0.09011885"
                        z3="3.95366"
                        zFract="0.20808737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.25885"
                        xFract="0.01006297"
                        y3="0.19035"
                        yFract="0.01484923"
                        z3="7.47711"
                        zFract="0.39353211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48983"
                        xFract="0.06560382"
                        y3="0.89853"
                        yFract="0.07009443"
                        z3="7.49315"
                        zFract="0.39437632"/>
                  <atom elementType="C"
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      </module>
   </module>
</module>
