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                  <bond atomRefs2="a327 a358" order="S"/>
                  <bond atomRefs2="a328 a359" order="S"/>
                  <bond atomRefs2="a328 a638" 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"/>
                  <bond atomRefs2="a705 a732" order="S"/>
                  <bond atomRefs2="a732 a734" order="S"/>
                  <bond atomRefs2="a732 a733" order="S"/>
               </bondArray>
               <formula concise="C248H343F31I65N31OSn15">
                  <atomArray count="248 343 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">2378.0000</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 2</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">-4090.94334854</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4090.86827136</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4090.90580995</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.0514</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2992110E+01</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>
                  <atom elementType="Sn"
                        id="a1"
                        x3="-2.88922"
                        xFract="0.03436265"
                        y3="0.00295"
                        yFract="0.0001767"
                        z3="13.58818"
                        zFract="0.31888411"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-2.88923"
                        xFract="0.03436401"
                        y3="8.35041"
                        yFract="0.50017123"
                        z3="13.58831"
                        zFract="0.31888716"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="5.64154"
                        xFract="0.53435239"
                        y3="0.00298"
                        yFract="0.0001785"
                        z3="13.58795"
                        zFract="0.31887871"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="5.64149"
                        xFract="0.53435096"
                        y3="8.3504"
                        yFract="0.50017063"
                        z3="13.58805"
                        zFract="0.31888106"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-5.81882"
                        xFract="0.10238503"
                        y3="8.30836"
                        yFract="0.49765252"
                        z3="29.57955"
                        zFract="0.6941657"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="-5.74277"
                        xFract="0.10664284"
                        y3="0.03119"
                        yFract="0.00186821"
                        z3="29.56624"
                        zFract="0.69385334"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="2.64858"
                        xFract="0.59849751"
                        y3="8.27707"
                        yFract="0.49577832"
                        z3="29.5684"
                        zFract="0.69390403"/>
                  <atom elementType="Sn"
                        id="a8"
                        x3="2.71654"
                        xFract="0.60190772"
                        y3="16.68839"
                        yFract="0.99959792"
                        z3="29.53018"
                        zFract="0.6930071"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="1.37537"
                        xFract="0.2843855"
                        y3="4.17241"
                        yFract="0.2499182"
                        z3="13.59302"
                        zFract="0.31899769"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="1.3752"
                        xFract="0.28436999"
                        y3="12.51991"
                        yFract="0.74991512"
                        z3="13.59265"
                        zFract="0.31898901"/>
                  <atom elementType="Sn"
                        id="a11"
                        x3="9.90631"
                        xFract="0.78438714"
                        y3="4.17242"
                        yFract="0.2499188"
                        z3="13.59288"
                        zFract="0.31899441"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="9.90606"
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</module>
