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                  <bond atomRefs2="a331 a641" order="S"/>
                  <bond atomRefs2="a332 a642" order="S"/>
                  <bond atomRefs2="a333 a643" order="S"/>
                  <bond atomRefs2="a334 a644" order="S"/>
                  <bond atomRefs2="a335 a645" order="S"/>
                  <bond atomRefs2="a336 a646" order="S"/>
                  <bond atomRefs2="a337 a647" order="S"/>
                  <bond atomRefs2="a338 a648" order="S"/>
                  <bond atomRefs2="a339 a649" order="S"/>
                  <bond atomRefs2="a340 a650" order="S"/>
                  <bond atomRefs2="a341 a651" order="S"/>
                  <bond atomRefs2="a342 a652" order="S"/>
                  <bond atomRefs2="a343 a653" order="S"/>
                  <bond atomRefs2="a344 a654" order="S"/>
                  <bond atomRefs2="a347 a655" order="S"/>
                  <bond atomRefs2="a348 a656" order="S"/>
                  <bond atomRefs2="a349 a659" order="S"/>
                  <bond atomRefs2="a350 a660" order="S"/>
                  <bond atomRefs2="a351 a661" order="S"/>
                  <bond atomRefs2="a352 a662" order="S"/>
                  <bond atomRefs2="a353 a663" order="S"/>
                  <bond atomRefs2="a354 a664" order="S"/>
                  <bond atomRefs2="a355 a665" order="S"/>
                  <bond atomRefs2="a356 a666" order="S"/>
                  <bond atomRefs2="a357 a667" order="S"/>
                  <bond atomRefs2="a358 a668" order="S"/>
                  <bond atomRefs2="a359 a669" order="S"/>
                  <bond atomRefs2="a395 a732" order="S"/>
                  <bond atomRefs2="a426 a732" order="S"/>
                  <bond atomRefs2="a732 a733" order="S"/>
               </bondArray>
               <formula concise="C248H342F31I65N31OSn15">
                  <atomArray count="248 342 31 65 31 1 15" elementType="C H F I N O Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14047.25174920016</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-07</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">2377.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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="8">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="8">Sn I N C F H O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="8">118.710 126.904 14.001 12.011 18.998 1.000 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="8">14.000 7.000 5.000 4.000 7.000 1.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">15 65 31 248 31 341 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</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">-4079.94114379</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4079.86139741</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4079.90127060</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.1058</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3715891E+00</array>
                  </module>
               </property>
            </propertyList>
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