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                  <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"/>
               </bondArray>
               <formula concise="C248H341F31I64N31Sn16">
                  <atomArray count="248 341 31 64 31 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14023.05787920016</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</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">2376.0000</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="6">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</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">118.710 126.904 14.001 12.011 18.998 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">16 64 31 248 31 341</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="1">1</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">-4093.34751000</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4093.29891641</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4093.32321321</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0058</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">17.061752319</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.695102692</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">43.98341369644247</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">104.35</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.00038"
                        yFract="0.00002276"
                        z3="13.62309"
                        zFract="0.31970337"/>
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                        id="a2"
                        x3="-2.8857"
                        xFract="0.03509229"
                        y3="8.34793"
                        yFract="0.50002268"
                        z3="13.62309"
                        zFract="0.31970337"/>
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                        id="a3"
                        x3="5.64518"
                        xFract="0.53509252"
                        y3="0.00038"
                        yFract="0.00002276"
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                        id="a5"
                        x3="-5.79194"
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                        yFract="0.49991427"
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                        id="a6"
                        x3="-5.79194"
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                        y3="16.69367"
                        yFract="0.99991418"
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                        id="a7"
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                        x3="2.73894"
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                        yFract="0.99991418"
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                        zFract="0.69360787"/>
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                        id="a9"
                        x3="1.3808"
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                        y3="4.17222"
                        yFract="0.24990682"
                        z3="13.62306"
                        zFract="0.31970267"/>
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                        id="a10"
                        x3="1.3808"
                        xFract="0.28515408"
                        y3="12.51977"
                        yFract="0.74990674"
                        z3="13.62306"
                        zFract="0.31970267"/>
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                        id="a11"
                        x3="9.91168"
                        xFract="0.78515431"
                        y3="4.17222"
                        yFract="0.24990682"
                        z3="13.62306"
                        zFract="0.31970267"/>
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                        id="a12"
                        x3="9.91168"
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                        y3="12.51977"
                        yFract="0.74990674"
                        z3="13.62306"
                        zFract="0.31970267"/>
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                        id="a13"
                        x3="-1.52791"
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                        yFract="0.25014881"
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                        x3="-1.52791"
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                        yFract="0.75014932"
                        z3="29.55586"
                        zFract="0.69360975"/>
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                        id="a15"
                        x3="7.00296"
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                        yFract="0.25014881"
                        z3="29.55586"
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                        yFract="0.75014932"
                        z3="29.55586"
                        zFract="0.69360975"/>
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                        x3="-1.31811"
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                        z3="13.64335"
                        zFract="0.32017883"/>
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                        x3="-1.31811"
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                        z3="13.64335"
                        zFract="0.32017883"/>
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                  <bond atomRefs2="a311 a621" order="S"/>
                  <bond atomRefs2="a312 a343" order="S"/>
                  <bond atomRefs2="a312 a622" order="S"/>
                  <bond atomRefs2="a313 a623" order="S"/>
                  <bond atomRefs2="a313 a344" order="S"/>
                  <bond atomRefs2="a314 a345" order="S"/>
                  <bond atomRefs2="a314 a624" order="S"/>
                  <bond atomRefs2="a315 a346" order="S"/>
                  <bond atomRefs2="a315 a625" order="S"/>
                  <bond atomRefs2="a316 a626" order="S"/>
                  <bond atomRefs2="a316 a347" order="S"/>
                  <bond atomRefs2="a317 a348" order="S"/>
                  <bond atomRefs2="a317 a627" order="S"/>
                  <bond atomRefs2="a318 a628" order="S"/>
                  <bond atomRefs2="a318 a349" order="S"/>
                  <bond atomRefs2="a319 a629" order="S"/>
                  <bond atomRefs2="a319 a350" order="S"/>
                  <bond atomRefs2="a320 a630" order="S"/>
                  <bond atomRefs2="a320 a351" order="S"/>
                  <bond atomRefs2="a321 a354" order="S"/>
                  <bond atomRefs2="a321 a631" order="S"/>
                  <bond atomRefs2="a322 a355" order="S"/>
                  <bond atomRefs2="a322 a632" order="S"/>
                  <bond atomRefs2="a323 a633" order="S"/>
                  <bond atomRefs2="a324 a634" order="S"/>
                  <bond atomRefs2="a325 a356" order="S"/>
                  <bond atomRefs2="a325 a635" order="S"/>
                  <bond atomRefs2="a326 a357" order="S"/>
                  <bond atomRefs2="a326 a636" order="S"/>
                  <bond atomRefs2="a327 a637" order="S"/>
                  <bond atomRefs2="a327 a358" order="S"/>
                  <bond atomRefs2="a328 a638" order="S"/>
                  <bond atomRefs2="a328 a359" order="S"/>
                  <bond atomRefs2="a329 a639" order="S"/>
                  <bond atomRefs2="a330 a640" order="S"/>
                  <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"/>
               </bondArray>
               <formula concise="C248H341F31I64N31Sn16">
                  <atomArray count="248 341 31 64 31 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14023.05787920016</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
