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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                        x3="6.59930491"
                        xFract="0.43038515"
                        y3="2.22277354"
                        yFract="0.26204714"
                        z3="2.76403389"
                        zFract="0.31802273"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.34345193"
                        xFract="0.56961485"
                        y3="6.25956875"
                        yFract="0.73795286"
                        z3="5.87931765"
                        zFract="0.68197727"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.09176381"
                        xFract="0.56961485"
                        y3="6.46394468"
                        yFract="0.76204714"
                        z3="1.62550994"
                        zFract="0.18197727"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.85099304"
                        xFract="0.43038515"
                        y3="2.01839761"
                        yFract="0.23795286"
                        z3="7.0178416"
                        zFract="0.81802273"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.82682002"
                        xFract="0.34152118"
                        y3="2.17078111"
                        yFract="0.25591765"
                        z3="4.52336652"
                        zFract="0.52623556"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.11593682"
                        xFract="0.65847882"
                        y3="6.31156118"
                        yFract="0.74408235"
                        z3="4.11998502"
                        zFract="0.47376444"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.36762495"
                        xFract="0.65847882"
                        y3="6.41195225"
                        yFract="0.75591765"
                        z3="8.37379272"
                        zFract="0.97376444"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.5751319"
                        xFract="0.34152118"
                        y3="2.07039004"
                        yFract="0.24408235"
                        z3="0.26955882"
                        zFract="0.02623556"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.50061925"
                        xFract="0.15376534"
                        y3="0.17716347"
                        yFract="0.02088615"
                        z3="5.85995961"
                        zFract="0.68633663"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.4421376"
                        xFract="0.84623466"
                        y3="8.30517882"
                        yFract="0.97911385"
                        z3="2.78339194"
                        zFract="0.31366337"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.69382572"
                        xFract="0.84623466"
                        y3="4.41833462"
                        yFract="0.52088615"
                        z3="7.03719964"
                        zFract="0.81366337"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.24893112"
                        xFract="0.15376534"
                        y3="4.06400767"
                        yFract="0.47911385"
                        z3="1.6061519"
                        zFract="0.18633663"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.21898118"
                        xFract="0.18451907"
                        y3="1.27341927"
                        yFract="0.1501259"
                        z3="4.65452294"
                        zFract="0.54415683"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.72377566"
                        xFract="0.81548093"
                        y3="7.20892302"
                        yFract="0.8498741"
                        z3="3.9888286"
                        zFract="0.45584317"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.97546379"
                        xFract="0.81548093"
                        y3="5.51459041"
                        yFract="0.6501259"
                        z3="8.24263631"
                        zFract="0.95584317"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.96729306"
                        xFract="0.18451907"
                        y3="2.96775187"
                        yFract="0.3498741"
                        z3="0.40071523"
                        zFract="0.04415683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</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">0.1E-06</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">304.0000</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">2 8 4 32 4 44</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="6480">-24.6465 -24.6420 -24.6369 -24.6328 -19.9435 -19.9409 -19.9266 -19.9263 -19.9144 -19.9135 -19.9117 -19.9116 -19.9111 -19.9110 -18.7314 -18.7293 -18.7256 -18.7241 -15.7589 -15.7244 -15.7046 -15.6606 -13.9299 -13.9017 -13.8888 -13.8670 -12.9635 -12.8546 -12.8408 -12.7928 -12.2628 -12.2585 -12.2326 -12.2242 -11.1021 -10.7787 -10.7517 -10.6006 -10.3466 -10.3394 -10.3290 -10.3010 -10.2511 -10.2165 -10.1318 -10.1084 -9.6926 -9.5583 -9.4911 -9.4069 -8.9089 -8.7549 -8.7164 -8.6655 -8.1734 -8.1392 -8.1192 -8.1188 -8.0417 -8.0043 -7.9802 -7.9706 -7.5693 -7.5157 -7.4598 -7.3663 -6.5392 -6.5042 -6.4776 -6.4372 -6.2433 -6.1691 -6.1042 -6.0620 -5.8518 -5.7028 -5.6205 -5.6156 -5.4706 -5.3799 -5.3521 -5.1494 -5.1278 -5.0188 -4.9931 -4.8571 -4.8312 -4.8082 -4.6953 -4.5547 -4.5503 -4.4682 -4.4145 -4.4144 -4.3295 -4.2927 -4.2483 -4.1755 -4.1708 -4.1195 -3.7872 -3.7776 -3.6138 -3.5894 -3.0593 -3.0159 -2.9939 -2.9772 -2.9590 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                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
