<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 14s9p3d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s5p3d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="20">1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 2 3 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.309652"
                        y3="-1.322787"
                        z3="0.461097"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.183237"
                        y3="-0.698107"
                        z3="-0.420655"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.891063"
                        y3="-2.508834"
                        z3="0.95117"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.623714"
                        y3="-0.498741"
                        z3="1.48557"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.646263"
                        y3="-1.598354"
                        z3="-0.307674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.045307"
                        y3="-0.032432"
                        z3="0.313382"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.014744"
                        y3="-1.04834"
                        z3="2.425299"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.821558"
                        y3="-0.906733"
                        z3="1.332808"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-0.571592"
                        y3="1.078947"
                        z3="0.922388"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-0.258235"
                        y3="-1.65328"
                        z3="-1.269004"/>
                  <atom elementType="F"
                        id="a11"
                        x3="0.768672"
                        y3="0.282632"
                        z3="-1.171504"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.42639"
                        y3="-2.266414"
                        z3="-1.449988"/>
                  <atom elementType="F"
                        id="a13"
                        x3="3.446472"
                        y3="-2.350152"
                        z3="0.47123"/>
                  <atom elementType="F"
                        id="a14"
                        x3="3.298765"
                        y3="-0.463451"
                        z3="-0.591282"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-1.871447"
                        y3="0.340996"
                        z3="-0.692869"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-1.984765"
                        y3="-2.145744"
                        z3="0.782496"/>
                  <atom elementType="S"
                        id="a17"
                        x3="-3.534896"
                        y3="-0.220447"
                        z3="1.873788"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-3.812425"
                        y3="-1.06273"
                        z3="3.059565"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.379542"
                        y3="-0.485558"
                        z3="0.687817"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.236743"
                        y3="1.20452"
                        z3="2.149464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C5F11O3S">
                  <atomArray count="5 11 3 1" elementType="C F O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.0991351999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3097,-1.3228,.4611;.1832,-.6981,-.4207;.8911,-2.5088,.9512;1.6237,-.4987,1.4856;2.6463,-1.5984,-.3077;-1.0453,-.0324,.3134;-1.0147,-1.0483,2.4253;-1.8216,-.9067,1.3328;-.5716,1.0789,.9224;-.2582,-1.6533,-1.269;.7687,.2826,-1.1715;2.4264,-2.2664,-1.45;3.4465,-2.3502,.4712;3.2988,-.4635,-.5913;-1.8714,.341,-.6929;-1.9848,-2.1457,.7825;-3.5349,-.2204,1.8738;-3.8124,-1.0627,3.0596;-4.3795,-.4856,.6878;-3.2367,1.2045,2.1495;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.720000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.800000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">982</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PFPeS_P6_Reactant</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">-1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">631</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2252.3342351840 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.720000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.800000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">982</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PFPeS_P6_Reactant</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">-1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">631</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2264.0625743296 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">B3LYP D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 KeepDens CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.307493"
                              y3="-1.312032"
                              z3="0.46436"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.179299"
                              y3="-0.698379"
                              z3="-0.419843"/>
                        <atom elementType="F"
                              id="a3"
                              x3="0.891422"
                              y3="-2.486975"
                              z3="0.972983"/>
                        <atom elementType="F"
                              id="a4"
                              x3="1.624738"
                              y3="-0.477248"
                              z3="1.474341"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.639405"
                              y3="-1.599775"
                              z3="-0.302955"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.048505"
                              y3="-0.033334"
                              z3="0.309202"/>
                        <atom elementType="F"
                              id="a7"
                              x3="-1.01979"
                              y3="-1.060407"
                              z3="2.411527"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.826376"
                              y3="-0.907744"
                              z3="1.325389"/>
                        <atom elementType="F"
                              id="a9"
                              x3="-0.575904"
                              y3="1.074224"
                              z3="0.918243"/>
                        <atom elementType="F"
                              id="a10"
                              x3="-0.257159"
                              y3="-1.657915"
                              z3="-1.260392"/>
                        <atom elementType="F"
                              id="a11"
                              x3="0.757034"
                              y3="0.277381"
                              z3="-1.176349"/>
                        <atom elementType="F"
                              id="a12"
                              x3="2.420415"
                              y3="-2.291986"
                              z3="-1.426211"/>
                        <atom elementType="F"
                              id="a13"
                              x3="3.444404"
                              y3="-2.32858"
                              z3="0.485683"/>
                        <atom elementType="F"
                              id="a14"
                              x3="3.284481"
                              y3="-0.472656"
                              z3="-0.614427"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-1.867083"
                              y3="0.344243"
                              z3="-0.696891"/>
                        <atom elementType="F"
                              id="a16"
                              x3="-1.995642"
                              y3="-2.140781"
                              z3="0.773019"/>
                        <atom elementType="S"
                              id="a17"
                              x3="-3.519528"
                              y3="-0.224968"
                              z3="1.873853"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-3.808986"
                              y3="-1.087476"
                              z3="3.022148"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.354114"
                              y3="-0.444086"
                              z3="0.690803"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-3.212631"
                              y3="1.173483"
                              z3="2.188616"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a17" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C5F11O3S">
                        <atomArray count="5 11 3 1" elementType="C F O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">349.0991351999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3075,-1.312,.4644;.1793,-.6984,-.4198;.8914,-2.487,.973;1.6247,-.4772,1.4743;2.6394,-1.5998,-.303;-1.0485,-.0333,.3092;-1.0198,-1.0604,2.4115;-1.8264,-.9077,1.3254;-.5759,1.0742,.9182;-.2572,-1.6579,-1.2604;.757,.2774,-1.1763;2.4204,-2.292,-1.4262;3.4444,-2.3286,.4857;3.2845,-.4727,-.6144;-1.8671,.3442,-.6969;-1.9956,-2.1408,.773;-3.5195,-.225,1.8739;-3.809,-1.0875,3.0221;-4.3541,-.4441,.6908;-3.2126,1.1735,2.1886;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.300585"
                              y3="-1.318125"
                              z3="0.463606"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.176326"
                              y3="-0.697394"
                              z3="-0.421763"/>
                        <atom elementType="F"
                              id="a3"
                              x3="0.883739"
                              y3="-2.496066"
                              z3="0.960837"/>
                        <atom elementType="F"
                              id="a4"
                              x3="1.614518"
                              y3="-0.491631"
                              z3="1.479818"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.635189"
                              y3="-1.601532"
                              z3="-0.300661"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.052555"
                              y3="-0.028923"
                              z3="0.304056"/>
                        <atom elementType="F"
                              id="a7"
                              x3="-1.014834"
                              y3="-1.028464"
                              z3="2.417121"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.825394"
                              y3="-0.896921"
                              z3="1.331825"/>
                        <atom elementType="F"
                              id="a9"
                              x3="-0.583823"
                              y3="1.085354"
                              z3="0.901449"/>
                        <atom elementType="F"
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                              x3="-3.211445"
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                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
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                     <formula concise="C5F11O3S">
                        <atomArray count="5 11 3 1" elementType="C F O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
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               </module>
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                              x3="-1.833549"
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                     </formula>
                     <property dictRef="cml:molmass">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="-1.310709"
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                              y3="-0.473024"
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                              x3="-1.015119"
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                              z3="2.407169"/>
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                              x3="-1.831213"
                              y3="-0.90013"
                              z3="1.325376"/>
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                              y3="0.274776"
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                              x3="-3.200438"
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                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
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                        <bond atomRefs2="a2 a11" order="S"/>
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                        <bond atomRefs2="a6 a15" order="S"/>
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                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C5F11O3S">
                        <atomArray count="5 11 3 1" elementType="C F O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                     <formula concise="C5F11O3S">
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                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3039,-1.3107,.4662;.1768,-.6984,-.4217;.8885,-2.4839,.9768;1.6218,-.4732,1.4727;2.6366,-1.6027,-.2994;-1.0545,-.0298,.301;-1.0154,-1.0431,2.4068;-1.8319,-.8995,1.3251;-.5857,1.0829,.9029;-.2556,-1.6606,-1.2608;.7541,.2752,-1.1793;2.4208,-2.3146,-1.4098;3.4453,-2.3129,.501;3.2742,-.4772,-.6296;-1.8685,.3405,-.71;-1.9932,-2.1371,.7778;-3.5111,-.2302,1.8779;-3.8102,-1.1181,2.9855;-4.3319,-.4037,.695;-3.2008,1.1421,2.235;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.303759"
                              y3="-1.310276"
                              z3="0.466323"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.176671"
                              y3="-0.698409"
                              z3="-0.421821"/>
                        <atom elementType="F"
                              id="a3"
                              x3="0.888332"
                              y3="-2.483144"
                              z3="0.977613"/>
                        <atom elementType="F"
                              id="a4"
                              x3="1.621776"
                              y3="-0.472057"
                              z3="1.472195"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.636345"
                              y3="-1.602975"
                              z3="-0.299087"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.054793"
                              y3="-0.029675"
                              z3="0.300348"/>
                        <atom elementType="F"
                              id="a7"
                              x3="-1.014667"
                              y3="-1.042308"
                              z3="2.406229"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.83199"
                              y3="-0.898978"
                              z3="1.32479"/>
                        <atom elementType="F"
                              id="a9"
                              x3="-0.586312"
                              y3="1.083529"
                              z3="0.901665"/>
                        <atom elementType="F"
                              id="a10"
                              x3="-0.255385"
                              y3="-1.660904"
                              z3="-1.260676"/>
                        <atom elementType="F"
                              id="a11"
                              x3="0.753835"
                              y3="0.275188"
                              z3="-1.179554"/>
                        <atom elementType="F"
                              id="a12"
                              x3="2.420626"
                              y3="-2.316437"
                              z3="-1.408521"/>
                        <atom elementType="F"
                              id="a13"
                              x3="3.445162"
                              y3="-2.312037"
                              z3="0.502312"/>
                        <atom elementType="F"
                              id="a14"
                              x3="3.273986"
                              y3="-0.477955"
                              z3="-0.630876"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-1.868818"
                              y3="0.339955"
                              z3="-0.710918"/>
                        <atom elementType="F"
                              id="a16"
                              x3="-1.992779"
                              y3="-2.136855"
                              z3="0.777541"/>
                        <atom elementType="S"
                              id="a17"
                              x3="-3.510816"
                              y3="-0.230579"
                              z3="1.878362"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-3.811012"
                              y3="-1.12133"
                              z3="2.983328"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.331103"
                              y3="-0.40034"
                              z3="0.694591"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-3.199844"
                              y3="1.140576"
                              z3="2.239254"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a17" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C5F11O3S">
                        <atomArray count="5 11 3 1" elementType="C F O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">349.0991351999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3038,-1.3103,.4663;.1767,-.6984,-.4218;.8883,-2.4831,.9776;1.6218,-.4721,1.4722;2.6363,-1.603,-.2991;-1.0548,-.0297,.3003;-1.0147,-1.0423,2.4062;-1.832,-.899,1.3248;-.5863,1.0835,.9017;-.2554,-1.6609,-1.2607;.7538,.2752,-1.1796;2.4206,-2.3164,-1.4085;3.4452,-2.312,.5023;3.274,-.478,-.6309;-1.8688,.34,-.7109;-1.9928,-2.1369,.7775;-3.5108,-.2306,1.8784;-3.811,-1.1213,2.9833;-4.3311,-.4003,.6946;-3.1998,1.1406,2.2393;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.303817"
                              y3="-1.310352"
                              z3="0.466344"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.176736"
                              y3="-0.698448"
                              z3="-0.421747"/>
                        <atom elementType="F"
                              id="a3"
                              x3="0.888514"
                              y3="-2.483311"
                              z3="0.977516"/>
                        <atom elementType="F"
                              id="a4"
                              x3="1.621732"
                              y3="-0.472161"
                              z3="1.47228"/>
                        <atom elementType="C"
                              id="a5"
                              x3="2.63646"
                              y3="-1.602872"
                              z3="-0.299053"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.054828"
                              y3="-0.029753"
                              z3="0.300339"/>
                        <atom elementType="F"
                              id="a7"
                              x3="-1.015005"
                              y3="-1.043126"
                              z3="2.405874"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.832314"
                              y3="-0.899117"
                              z3="1.324482"/>
                        <atom elementType="F"
                              id="a9"
                              x3="-0.586323"
                              y3="1.083308"
                              z3="0.901914"/>
                        <atom elementType="F"
                              id="a10"
                              x3="-0.255211"
                              y3="-1.660842"
                              z3="-1.26079"/>
                        <atom elementType="F"
                              id="a11"
                              x3="0.753945"
                              y3="0.275265"
                              z3="-1.179313"/>
                        <atom elementType="F"
                              id="a12"
                              x3="2.420882"
                              y3="-2.316538"
                              z3="-1.408373"/>
                        <atom elementType="F"
                              id="a13"
                              x3="3.445409"
                              y3="-2.311661"
                              z3="0.502485"/>
                        <atom elementType="F"
                              id="a14"
                              x3="3.2739"
                              y3="-0.4778"
                              z3="-0.631018"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-1.868599"
                              y3="0.340189"
                              z3="-0.711015"/>
                        <atom elementType="F"
                              id="a16"
                              x3="-1.993555"
                              y3="-2.136769"
                              z3="0.776798"/>
                        <atom elementType="S"
                              id="a17"
                              x3="-3.510798"
                              y3="-0.230469"
                              z3="1.878518"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-3.810463"
                              y3="-1.12062"
                              z3="2.984161"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.331754"
                              y3="-0.40087"
                              z3="0.695241"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-3.199572"
                              y3="1.140934"
                              z3="2.238455"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a17" order="S"/>
                        <bond atomRefs2="a8 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C5F11O3S">
                        <atomArray count="5 11 3 1" elementType="C F O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">349.0991351999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3038,-1.3104,.4663;.1767,-.6984,-.4217;.8885,-2.4833,.9775;1.6217,-.4722,1.4723;2.6365,-1.6029,-.2991;-1.0548,-.0298,.3003;-1.015,-1.0431,2.4059;-1.8323,-.8991,1.3245;-.5863,1.0833,.9019;-.2552,-1.6608,-1.2608;.7539,.2753,-1.1793;2.4209,-2.3165,-1.4084;3.4454,-2.3117,.5025;3.2739,-.4778,-.631;-1.8686,.3402,-.711;-1.9936,-2.1368,.7768;-3.5108,-.2305,1.8785;-3.8105,-1.1206,2.9842;-4.3318,-.4009,.6952;-3.1996,1.1409,2.2385;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.801911151971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.804507145765</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805225547937</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805244850171</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805256760925</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805257839362</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805258042221</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805258067708</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="20">-0.464873 -0.437496 0.222778 0.218474 -0.643994 -0.482728 0.162691 -0.568207 0.210231 0.213060 0.189912 0.211934 0.202074 0.212421 0.214367 0.160812 0.487100 -0.367774 -0.369444 -0.371338</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="20">5.6908 5.7086 9.1636 9.1670 5.5387 5.6606 9.2012 5.7538 9.1734 9.1706 9.1873 9.1605 9.1651 9.1585 9.1670 9.2022 15.1612 8.5248 8.5215 8.5237</array>
                     <array dataType="xsd:double" dictRef="o:za" size="20">6.0000 6.0000 9.0000 9.0000 6.0000 6.0000 9.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 16.0000 8.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="20">0.3092 0.2914 -0.1636 -0.1670 0.4613 0.3394 -0.2012 0.2462 -0.1734 -0.1706 -0.1873 -0.1605 -0.1651 -0.1585 -0.1670 -0.2022 0.8388 -0.5248 -0.5215 -0.5237</array>
                     <array dataType="xsd:double" dictRef="o:va" size="20">4.1219 4.1971 1.1538 1.1504 4.5324 4.1917 1.0995 3.9722 1.1361 1.1430 1.1216 1.1529 1.1463 1.1545 1.1524 1.0878 6.0753 1.9203 1.8996 1.8974</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="20">4.1219 4.1971 1.1538 1.1504 4.5324 4.1917 1.0995 3.9722 1.1361 1.1430 1.1216 1.1529 1.1463 1.1545 1.1524 1.0878 6.0753 1.9203 1.8996 1.8974</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="20">-0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="19">0.9194 1.0850 1.0805 0.9522 0.9482 1.0978 1.0589 1.1480 1.1392 1.1579 0.9294 1.0807 1.0828 1.0078 1.0292 0.7548 1.7628 1.7652 1.7475</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="19">0 1 0 2 0 3 0 4 1 5 1 9 1 10 4 11 4 12 4 13 5 7 5 8 5 14 6 7 7 15 7 16 16 17 16 18 16 19</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="20">0.309156 0.291434 -0.163606 -0.166976 0.461302 0.339366 -0.201192 0.246200 -0.173424 -0.170590 -0.187282 -0.160465 -0.165103 -0.158491 -0.166997 -0.202225 0.838849 -0.524818 -0.521473 -0.523665</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="96">0 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="96">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="96"
                            units="nonsi:electronvolt">-2418.9108 -671.1528 -671.1243 -671.1016 -670.6872 -670.6653 -670.3932 -670.3660 -669.6031 -669.5699 -669.0440 -669.0308 -515.6766 -515.6679 -515.6527 -282.4070 -280.6456 -280.2398 -279.5573 -278.5469 -215.8978 -160.5340 -160.4320 -160.4308 -34.5033 -33.2166 -32.7918 -32.1282 -32.0253 -31.9812 -31.5504 -31.2837 -31.1292 -30.4400 -29.7422 -25.8434 -22.3465 -22.3339 -20.2074 -18.9806 -17.5427 -16.6154 -15.4818 -15.0581 -14.9887 -14.8454 -14.1025 -14.0483 -13.6363 -13.3746 -12.9780 -12.7679 -12.4957 -11.9204 -11.5333 -11.5113 -11.3655 -10.9922 -10.7777 -10.5339 -10.5189 -10.3645 -10.1374 -10.0730 -9.8763 -9.7931 -9.6389 -9.4378 -9.4062 -9.2720 -8.8926 -8.8070 -8.6714 -8.4994 -8.1390 -8.0241 -7.9517 -7.5722 -6.9126 -5.0641 -5.0508 -4.2709 -4.2193 -3.9405 -2.9816 3.0138 3.0606 4.3721 4.6661 4.8984 5.8119 5.8785 6.1154 6.3897 6.7194 6.9719</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="54">29.70 36.39 58.23 59.27 79.32 105.26 126.97 142.65 195.71 212.66 229.79 232.88 239.93 249.73 277.70 289.21 297.55 297.92 319.55 340.05 354.28 368.73 385.88 414.09 492.34 518.68 526.47 534.02 554.72 564.57 591.21 610.96 631.39 672.69 679.20 741.22 814.95 893.72 1039.68 1090.02 1101.81 1110.10 1134.93 1155.31 1160.03 1180.51 1194.63 1212.35 1219.40 1261.92 1274.10 1293.38 1295.53 1329.51</array>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.30386"
                        y3="-1.310309"
                        z3="0.466338"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.176735"
                        y3="-0.698427"
                        z3="-0.421718"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.888564"
                        y3="-2.483228"
                        z3="0.977606"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.621859"
                        y3="-0.472071"
                        z3="1.47221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.636449"
                        y3="-1.602915"
                        z3="-0.299124"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.054809"
                        y3="-0.029729"
                        z3="0.300416"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.015047"
                        y3="-1.042955"
                        z3="2.406048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.832235"
                        y3="-0.899094"
                        z3="1.324581"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-0.5863"
                        y3="1.083352"
                        z3="0.901926"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-0.255249"
                        y3="-1.660839"
                        z3="-1.260717"/>
                  <atom elementType="F"
                        id="a11"
                        x3="0.753901"
                        y3="0.275271"
                        z3="-1.179339"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.420768"
                        y3="-2.316591"
                        z3="-1.408414"/>
                  <atom elementType="F"
                        id="a13"
                        x3="3.445383"
                        y3="-2.31174"
                        z3="0.502395"/>
                  <atom elementType="F"
                        id="a14"
                        x3="3.273936"
                        y3="-0.477892"
                        z3="-0.631135"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-1.868651"
                        y3="0.340138"
                        z3="-0.710904"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-1.993393"
                        y3="-2.136779"
                        z3="0.776989"/>
                  <atom elementType="S"
                        id="a17"
                        x3="-3.510826"
                        y3="-0.230505"
                        z3="1.87843"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-3.810705"
                        y3="-1.120804"
                        z3="2.983896"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.331587"
                        y3="-0.400745"
                        z3="0.694985"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.199679"
                        y3="1.140853"
                        z3="2.238629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C5F11O3S">
                  <atomArray count="5 11 3 1" elementType="C F O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.0991351999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5F11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,1,6,5,8,10,11,3,4,9,15,12,13,14,7,16,18,19,20,17/E:(6,7)(8,9)(10,11)(12,13,14)(15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s6;s8;s8;s17;s17;s17;/rC:1.3039,-1.3103,.4663;.1767,-.6984,-.4217;.8886,-2.4832,.9776;1.6219,-.4721,1.4722;2.6364,-1.6029,-.2991;-1.0548,-.0297,.3004;-1.015,-1.043,2.406;-1.8322,-.8991,1.3246;-.5863,1.0834,.9019;-.2552,-1.6608,-1.2607;.7539,.2753,-1.1793;2.4208,-2.3166,-1.4084;3.4454,-2.3117,.5024;3.2739,-.4779,-.6311;-1.8687,.3401,-.7109;-1.9934,-2.1368,.777;-3.5108,-.2305,1.8784;-3.8107,-1.1208,2.9839;-4.3316,-.4007,.695;-3.1997,1.1409,2.2386;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1912.76387208324991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2252.33423518402060</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4165.09811355540842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7162.84267317453669</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2997.74455961912872</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3819.37764264040925</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1906.61377055715957</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00322566721224</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">84.999994004454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">84.999994004454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">169.999988008907</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-148.665676716490</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.569965963451</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-156.235642679941</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038039069</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038200493</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038296426</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038270775</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038264875</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038264003</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038265129</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038264216</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="96">0 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="96">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="96"
                            units="nonsi:electronvolt">-2418.6395 -671.1216 -671.0883 -671.0693 -670.6468 -670.6218 -670.3563 -670.3276 -669.5593 -669.5390 -668.9603 -668.9501 -515.5319 -515.5223 -515.5016 -282.3356 -280.5660 -280.1614 -279.4734 -278.4047 -215.6696 -160.3036 -160.2021 -160.2009 -34.5536 -33.2416 -32.8181 -32.1371 -32.0379 -31.9974 -31.5464 -31.2661 -31.1211 -30.4315 -29.6886 -26.2554 -22.5967 -22.5829 -20.1586 -18.9390 -17.5122 -16.6106 -15.4871 -15.0615 -14.9938 -14.8502 -14.1086 -14.0425 -13.6346 -13.3736 -12.9745 -12.7514 -12.4650 -11.8849 -11.5244 -11.5024 -11.3625 -10.9804 -10.7588 -10.5194 -10.4390 -10.3125 -10.1128 -10.0515 -9.8459 -9.7585 -9.6101 -9.4082 -9.3680 -9.2432 -8.8548 -8.7674 -8.6313 -8.5298 -8.0922 -8.0521 -7.9418 -7.5246 -6.8522 -5.1959 -5.1840 -4.3461 -4.2949 -3.9702 -2.9439 3.1342 3.1779 4.5442 4.7876 4.9802 5.9602 6.0350 6.3716 6.8626 7.0003 7.1113</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="20">0.310775 0.288624 -0.162659 -0.166827 0.459006 0.332916 -0.203175 0.244798 -0.172821 -0.170712 -0.186454 -0.160046 -0.164591 -0.158320 -0.165970 -0.204254 0.825479 -0.516199 -0.513691 -0.515882</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="20">-0.474850 -0.446935 0.228104 0.223080 -0.659891 -0.490086 0.164869 -0.578984 0.213823 0.216819 0.195049 0.217150 0.207466 0.217139 0.218895 0.162707 0.414071 -0.340614 -0.343229 -0.344583</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C F F C C F C F F F F F F F F S O O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="20">5.6892 5.7114 9.1627 9.1668 5.5410 5.6671 9.2032 5.7552 9.1728 9.1707 9.1865 9.1600 9.1646 9.1583 9.1660 9.2043 15.1745 8.5162 8.5137 8.5159</array>
                     <array dataType="xsd:double" dictRef="o:za" size="20">6.0000 6.0000 9.0000 9.0000 6.0000 6.0000 9.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 16.0000 8.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="20">0.3108 0.2886 -0.1627 -0.1668 0.4590 0.3329 -0.2032 0.2448 -0.1728 -0.1707 -0.1865 -0.1600 -0.1646 -0.1583 -0.1660 -0.2043 0.8255 -0.5162 -0.5137 -0.5159</array>
                     <array dataType="xsd:double" dictRef="o:va" size="20">4.1204 4.1956 1.1546 1.1501 4.5417 4.2023 1.0955 3.9742 1.1363 1.1426 1.1222 1.1531 1.1465 1.1542 1.1537 1.0842 6.2209 1.9434 1.9194 1.9173</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="20">4.1204 4.1956 1.1546 1.1501 4.5417 4.2023 1.0955 3.9742 1.1363 1.1426 1.1222 1.1531 1.1465 1.1542 1.1537 1.0842 6.2209 1.9434 1.9194 1.9173</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="20">0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="19">0.9179 1.0870 1.0809 0.9521 0.9474 1.0990 1.0619 1.1513 1.1413 1.1598 0.9276 1.0864 1.0882 1.0053 1.0276 0.7733 1.8063 1.8066 1.7900</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="19">0 1 0 2 0 3 0 4 1 5 1 9 1 10 4 11 4 12 4 13 5 7 5 8 5 14 6 7 7 15 7 16 16 17 16 18 16 19</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038264286</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1912.805258076964</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.698335304 15.458788702 4.760453398 2.193932810 -3.119784888 -0.925852078 4.340166554 -6.302723150 -1.962556596</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.231705937</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">13.297939688</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">349.09</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1912.80525808</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.07568713</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01559304</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1912.71114537</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01842558</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.07568713</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.09411271</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1912.71114537</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1912.71020116</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02751355</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01600953</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02064181</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06416489</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1912.71020116</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06416489</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1912.77436605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.03089203</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
