<?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">5.0.2</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="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="34">1 1 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.771504"
                        y3="-2.657913"
                        z3="0.360577"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.926448"
                        y3="2.713897"
                        z3="-0.054178"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.020542"
                        y3="0.118865"
                        z3="-1.025743"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.781309"
                        y3="-1.199079"
                        z3="0.472611"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-5.841978"
                        y3="0.956768"
                        z3="0.439927"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.626781"
                        y3="-0.143853"
                        z3="-1.401899"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.402649"
                        y3="0.071229"
                        z3="0.249141"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.003022"
                        y3="0.177662"
                        z3="1.462981"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.884028"
                        y3="-0.06318"
                        z3="-2.05378"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.191607"
                        y3="0.547126"
                        z3="2.87982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27452"
                        y3="0.03925"
                        z3="-0.781068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54693"
                        y3="0.09344"
                        z3="-0.190474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.011406"
                        y3="0.023032"
                        z3="0.154957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.277186"
                        y3="0.189125"
                        z3="1.21127"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.674119"
                        y3="-1.2010"
                        z3="0.208574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.743859"
                        y3="1.201578"
                        z3="0.023659"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.765207"
                        y3="-0.067567"
                        z3="0.015303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.041412"
                        y3="-1.145488"
                        z3="-0.241238"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.054718"
                        y3="-1.249281"
                        z3="0.139467"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.123975"
                        y3="1.15876"
                        z3="-0.046164"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.436284"
                        y3="-1.170914"
                        z3="-0.841316"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.276379"
                        y3="-0.114997"
                        z3="-0.111887"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.275195"
                        y3="0.373199"
                        z3="2.210184"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.045696"
                        y3="-0.959322"
                        z3="0.832444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48631"
                        y3="-2.065257"
                        z3="-0.433911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.563502"
                        y3="-2.200269"
                        z3="0.190423"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.687041"
                        y3="2.075635"
                        z3="-0.138898"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.542435"
                        y3="0.026961"
                        z3="-2.804319"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.092959"
                        y3="-0.024967"
                        z3="-2.285385"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.412535"
                        y3="-1.354439"
                        z3="-1.914567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.973374"
                        y3="-0.243646"
                        z3="-0.652765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.992431"
                        y3="-1.980641"
                        z3="-0.371894"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.773664"
                        y3="1.480063"
                        z3="-0.671107"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.908205"
                        y3="1.602663"
                        z3="0.280329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C13H10Cl2F3N4OS">
                  <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.1315095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1292</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">ETHIPROLE_5</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">917</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2587.5158346659 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">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">20</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">16</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 I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</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">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.426e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.142 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.146 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.313 sec</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1292</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">ETHIPROLE_5</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">917</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2587.6257407186 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">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">16</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 I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</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">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.436e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.143 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.280 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.426 sec</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="8">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</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="Cl"
                              id="a1"
                              x3="-0.755761"
                              y3="-2.643429"
                              z3="0.353191"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.939176"
                              y3="2.721991"
                              z3="-0.059718"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.023633"
                              y3="0.117509"
                              z3="-1.023897"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.77106"
                              y3="-1.218502"
                              z3="0.475187"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.845651"
                              y3="0.938889"
                              z3="0.452875"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.629802"
                              y3="-0.152828"
                              z3="-1.396048"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.404138"
                              y3="0.086506"
                              z3="0.245137"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.002836"
                              y3="0.192985"
                              z3="1.45967"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.887872"
                              y3="-0.051284"
                              z3="-2.057439"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.190083"
                              y3="0.552798"
                              z3="2.885542"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.277046"
                              y3="0.052262"
                              z3="-0.783891"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.548989"
                              y3="0.102629"
                              z3="-0.190946"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.010628"
                              y3="0.033168"
                              z3="0.150186"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.277059"
                              y3="0.201359"
                              z3="1.210897"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.666824"
                              y3="-1.193964"
                              z3="0.204214"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.748992"
                              y3="1.208066"
                              z3="0.020198"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.763848"
                              y3="-0.071509"
                              z3="0.015834"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.033761"
                              y3="-1.15354"
                              z3="-0.241289"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.047269"
                              y3="-1.24977"
                              z3="0.137392"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.129289"
                              y3="1.158425"
                              z3="-0.046601"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.429951"
                              y3="-1.184153"
                              z3="-0.838723"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.274902"
                              y3="-0.12752"
                              z3="-0.10632"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.274854"
                              y3="0.382206"
                              z3="2.213561"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.036158"
                              y3="-0.971123"
                              z3="0.833586"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.473342"
                              y3="-2.069722"
                              z3="-0.438228"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.551455"
                              y3="-2.203999"
                              z3="0.18905"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.69777"
                              y3="2.073029"
                              z3="-0.137622"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.54751"
                              y3="0.035938"
                              z3="-2.807205"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.088599"
                              y3="-0.010562"
                              z3="-2.290532"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.407543"
                              y3="-1.363398"
                              z3="-1.912999"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.971893"
                              y3="-0.260201"
                              z3="-0.646042"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.981765"
                              y3="-1.998391"
                              z3="-0.371596"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.785927"
                              y3="1.473361"
                              z3="-0.669268"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.91351"
                              y3="1.600214"
                              z3="0.282916"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.736117"
                              y3="-2.627244"
                              z3="0.338274"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.955127"
                              y3="2.734237"
                              z3="-0.056742"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.025822"
                              y3="0.111466"
                              z3="-1.025611"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.758421"
                              y3="-1.24581"
                              z3="0.467379"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.850571"
                              y3="0.911688"
                              z3="0.475143"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.632289"
                              y3="-0.15299"
                              z3="-1.389806"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.405541"
                              y3="0.106109"
                              z3="0.239771"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.00361"
                              y3="0.209501"
                              z3="1.454617"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.889917"
                              y3="-0.036522"
                              z3="-2.062457"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.191662"
                              y3="0.548218"
                              z3="2.886321"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.278793"
                              y3="0.067029"
                              z3="-0.788545"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.550664"
                              y3="0.112068"
                              z3="-0.194447"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.009719"
                              y3="0.04634"
                              z3="0.145554"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.277662"
                              y3="0.211271"
                              z3="1.207563"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.657416"
                              y3="-1.185442"
                              z3="0.196681"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.755376"
                              y3="1.217197"
                              z3="0.021022"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.761809"
                              y3="-0.076002"
                              z3="0.017179"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.026258"
                              y3="-1.157702"
                              z3="-0.233178"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.037644"
                              y3="-1.25019"
                              z3="0.13227"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.135784"
                              y3="1.158587"
                              z3="-0.042225"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.422255"
                              y3="-1.201384"
                              z3="-0.830684"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.272456"
                              y3="-0.142423"
                              z3="-0.100769"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.276454"
                              y3="0.384553"
                              z3="2.212689"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.029476"
                              y3="-0.968083"
                              z3="0.840736"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.459776"
                              y3="-2.071915"
                              z3="-0.423002"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.535785"
                              y3="-2.207891"
                              z3="0.181345"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.710816"
                              y3="2.069803"
                              z3="-0.128669"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.550444"
                              y3="0.047375"
                              z3="-2.811818"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.086143"
                              y3="0.00913"
                              z3="-2.296275"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.39841"
                              y3="-1.387472"
                              z3="-1.903898"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.970153"
                              y3="-0.279429"
                              z3="-0.644976"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.970181"
                              y3="-2.015569"
                              z3="-0.358847"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.795799"
                              y3="1.465515"
                              z3="-0.682383"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.919436"
                              y3="1.603421"
                              z3="0.26886"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.711766"
                              y3="-2.610346"
                              z3="0.327926"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.974699"
                              y3="2.748881"
                              z3="-0.053049"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.029186"
                              y3="0.113518"
                              z3="-1.021848"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.743218"
                              y3="-1.280679"
                              z3="0.45037"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.85547"
                              y3="0.875333"
                              z3="0.497754"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.632002"
                              y3="-0.152926"
                              z3="-1.386851"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.407069"
                              y3="0.13064"
                              z3="0.237351"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.003061"
                              y3="0.235405"
                              z3="1.452906"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.895266"
                              y3="-0.021476"
                              z3="-2.063293"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.18734"
                              y3="0.575831"
                              z3="2.891967"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.282099"
                              y3="0.085675"
                              z3="-0.789021"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.553218"
                              y3="0.129327"
                              z3="-0.192809"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.008042"
                              y3="0.061061"
                              z3="0.142479"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.277357"
                              y3="0.234665"
                              z3="1.20857"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.645086"
                              y3="-1.176627"
                              z3="0.190629"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.762838"
                              y3="1.226448"
                              z3="0.021842"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.758507"
                              y3="-0.083787"
                              z3="0.016875"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.014037"
                              y3="-1.167461"
                              z3="-0.232518"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.024862"
                              y3="-1.252491"
                              z3="0.127012"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.142994"
                              y3="1.156243"
                              z3="-0.039417"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.408501"
                              y3="-1.227663"
                              z3="-0.832355"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.26853"
                              y3="-0.162479"
                              z3="-0.098731"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.274183"
                              y3="0.410849"
                              z3="2.215951"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.021302"
                              y3="-0.980832"
                              z3="0.84183"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.436128"
                              y3="-2.074529"
                              z3="-0.422629"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.515315"
                              y3="-2.214168"
                              z3="0.173486"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.725868"
                              y3="2.062787"
                              z3="-0.122394"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.557416"
                              y3="0.058799"
                              z3="-2.811636"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.080203"
                              y3="0.026835"
                              z3="-2.299055"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.380497"
                              y3="-1.410678"
                              z3="-1.906035"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.968274"
                              y3="-0.313034"
                              z3="-0.645864"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.947685"
                              y3="-2.049522"
                              z3="-0.36386"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.81418"
                              y3="1.458456"
                              z3="-0.677769"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.939441"
                              y3="1.595386"
                              z3="0.273262"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.702957"
                              y3="-2.605629"
                              z3="0.311376"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.982756"
                              y3="2.755459"
                              z3="-0.044971"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.029523"
                              y3="0.106569"
                              z3="-1.026086"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.737164"
                              y3="-1.298965"
                              z3="0.434624"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.855698"
                              y3="0.854832"
                              z3="0.52839"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.637033"
                              y3="-0.131996"
                              z3="-1.378512"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.407073"
                              y3="0.140117"
                              z3="0.231998"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.003211"
                              y3="0.244224"
                              z3="1.447628"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.895714"
                              y3="-0.016801"
                              z3="-2.068201"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.187687"
                              y3="0.57825"
                              z3="2.886819"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.282387"
                              y3="0.090604"
                              z3="-0.793958"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.553526"
                              y3="0.132156"
                              z3="-0.197596"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.007904"
                              y3="0.066596"
                              z3="0.138153"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.277563"
                              y3="0.239814"
                              z3="1.203467"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.640706"
                              y3="-1.173668"
                              z3="0.181655"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.766281"
                              y3="1.230335"
                              z3="0.024578"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.757903"
                              y3="-0.086339"
                              z3="0.018466"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.011157"
                              y3="-1.169063"
                              z3="-0.224989"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.020465"
                              y3="-1.253371"
                              z3="0.12067"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.146374"
                              y3="1.155765"
                              z3="-0.033386"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.406925"
                              y3="-1.235699"
                              z3="-0.821143"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.268127"
                              y3="-0.167997"
                              z3="-0.092565"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.274502"
                              y3="0.41489"
                              z3="2.210439"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.016579"
                              y3="-0.975357"
                              z3="0.848084"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.432922"
                              y3="-2.07707"
                              z3="-0.409363"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.507995"
                              y3="-2.216545"
                              z3="0.163586"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.732337"
                              y3="2.060773"
                              z3="-0.110402"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.558331"
                              y3="0.061958"
                              z3="-2.81631"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.079526"
                              y3="0.034589"
                              z3="-2.304299"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.380956"
                              y3="-1.425907"
                              z3="-1.893598"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.967581"
                              y3="-0.320578"
                              z3="-0.639833"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.944082"
                              y3="-2.055023"
                              z3="-0.346039"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.817178"
                              y3="1.452683"
                              z3="-0.693628"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.943164"
                              y3="1.597835"
                              z3="0.25602"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.717029"
                              y3="-2.618976"
                              z3="0.302306"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.972782"
                              y3="2.748011"
                              z3="-0.03841"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.027076"
                              y3="0.098785"
                              z3="-1.031984"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.746794"
                              y3="-1.290757"
                              z3="0.41768"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.849771"
                              y3="0.860696"
                              z3="0.554982"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.644012"
                              y3="-0.088401"
                              z3="-1.371804"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.405264"
                              y3="0.127098"
                              z3="0.229196"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.002452"
                              y3="0.232903"
                              z3="1.444515"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.893123"
                              y3="-0.033009"
                              z3="-2.07091"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.187198"
                              y3="0.57175"
                              z3="2.87911"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.280266"
                              y3="0.074601"
                              z3="-0.797047"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.551672"
                              y3="0.119332"
                              z3="-0.201869"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.009512"
                              y3="0.057426"
                              z3="0.136412"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.276959"
                              y3="0.22775"
                              z3="1.198981"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.647784"
                              y3="-1.180264"
                              z3="0.176747"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.763008"
                              y3="1.224714"
                              z3="0.027413"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.76058"
                              y3="-0.082746"
                              z3="0.019589"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.020042"
                              y3="-1.162799"
                              z3="-0.219583"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.028123"
                              y3="-1.253366"
                              z3="0.117591"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.143135"
                              y3="1.15631"
                              z3="-0.029618"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.418108"
                              y3="-1.220382"
                              z3="-0.811106"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.271913"
                              y3="-0.153307"
                              z3="-0.088361"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.273786"
                              y3="0.406124"
                              z3="2.203509"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.021268"
                              y3="-0.962068"
                              z3="0.852016"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.451763"
                              y3="-2.077806"
                              z3="-0.399208"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.519894"
                              y3="-2.214235"
                              z3="0.158264"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.72488"
                              y3="2.064094"
                              z3="-0.103302"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.555297"
                              y3="0.047109"
                              z3="-2.819289"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.0823"
                              y3="0.017828"
                              z3="-2.30647"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.397102"
                              y3="-1.417757"
                              z3="-1.882273"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.969568"
                              y3="-0.298992"
                              z3="-0.633791"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.960804"
                              y3="-2.031746"
                              z3="-0.328848"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.804386"
                              y3="1.453704"
                              z3="-0.710788"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.932224"
                              y3="1.605817"
                              z3="0.237424"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.731161"
                              y3="-2.629373"
                              z3="0.313312"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.961106"
                              y3="2.738421"
                              z3="-0.041253"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.025204"
                              y3="0.100321"
                              z3="-1.031028"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.756702"
                              y3="-1.274058"
                              z3="0.414879"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.846555"
                              y3="0.878425"
                              z3="0.545829"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.642158"
                              y3="-0.077468"
                              z3="-1.37776"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.404502"
                              y3="0.112438"
                              z3="0.233433"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.00222"
                              y3="0.22057"
                              z3="1.448379"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.891178"
                              y3="-0.045583"
                              z3="-2.067038"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.186783"
                              y3="0.568027"
                              z3="2.880726"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.278907"
                              y3="0.062464"
                              z3="-0.79342"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.550522"
                              y3="0.110224"
                              z3="-0.199116"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.010326"
                              y3="0.047956"
                              z3="0.140445"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.276698"
                              y3="0.218654"
                              z3="1.201856"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.654826"
                              y3="-1.186166"
                              z3="0.183064"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.758406"
                              y3="1.218397"
                              z3="0.027223"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.762181"
                              y3="-0.079276"
                              z3="0.018349"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.02718"
                              y3="-1.15807"
                              z3="-0.22288"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.035415"
                              y3="-1.25295"
                              z3="0.121723"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.138507"
                              y3="1.156638"
                              z3="-0.032878"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.424378"
                              y3="-1.206711"
                              z3="-0.817193"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.273767"
                              y3="-0.141199"
                              z3="-0.093223"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.273466"
                              y3="0.39989"
                              z3="2.205596"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.029396"
                              y3="-0.958678"
                              z3="0.848945"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.463618"
                              y3="-2.075785"
                              z3="-0.403326"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.531675"
                              y3="-2.211487"
                              z3="0.163982"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.7156"
                              y3="2.067059"
                              z3="-0.110552"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.552595"
                              y3="0.036143"
                              z3="-2.815904"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.084572"
                              y3="0.00214"
                              z3="-2.301902"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.40256"
                              y3="-1.402449"
                              z3="-1.888633"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.971092"
                              y3="-0.28268"
                              z3="-0.639039"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.971934"
                              y3="-2.016075"
                              z3="-0.337027"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.794741"
                              y3="1.4591"
                              z3="-0.706557"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.922824"
                              y3="1.608582"
                              z3="0.242063"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.738998"
                              y3="-2.63371"
                              z3="0.324978"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.954156"
                              y3="2.731867"
                              z3="-0.04864"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.024735"
                              y3="0.104033"
                              z3="-1.027575"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.761873"
                              y3="-1.26675"
                              z3="0.408156"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.844382"
                              y3="0.886192"
                              z3="0.544013"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.641372"
                              y3="-0.066273"
                              z3="-1.381795"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.404417"
                              y3="0.103409"
                              z3="0.236911"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.001445"
                              y3="0.214837"
                              z3="1.451816"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.891676"
                              y3="-0.054942"
                              z3="-2.063413"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.18397"
                              y3="0.569498"
                              z3="2.887076"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.278957"
                              y3="0.055579"
                              z3="-0.789771"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.55036"
                              y3="0.10609"
                              z3="-0.195075"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.010596"
                              y3="0.042362"
                              z3="0.142807"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.275934"
                              y3="0.215892"
                              z3="1.205887"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.658818"
                              y3="-1.189255"
                              z3="0.188907"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.755486"
                              y3="1.214502"
                              z3="0.024077"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.762834"
                              y3="-0.077616"
                              z3="0.016702"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.030952"
                              y3="-1.15587"
                              z3="-0.227188"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.039527"
                              y3="-1.252731"
                              z3="0.125627"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.135552"
                              y3="1.156624"
                              z3="-0.03795"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.426518"
                              y3="-1.199259"
                              z3="-0.825823"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.274445"
                              y3="-0.134356"
                              z3="-0.09684"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.271842"
                              y3="0.399511"
                              z3="2.210841"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.035605"
                              y3="-0.960053"
                              z3="0.845364"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.46826"
                              y3="-2.073747"
                              z3="-0.409932"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.538374"
                              y3="-2.20996"
                              z3="0.170661"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.7100"
                              y3="2.06849"
                              z3="-0.119956"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.552989"
                              y3="0.026741"
                              z3="-2.81236"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.08417"
                              y3="-0.010743"
                              z3="-2.298513"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.402149"
                              y3="-1.390771"
                              z3="-1.898017"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.972112"
                              y3="-0.274981"
                              z3="-0.645398"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.976773"
                              y3="-2.009619"
                              z3="-0.35032"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.790632"
                              y3="1.463537"
                              z3="-0.696782"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.918099"
                              y3="1.608911"
                              z3="0.2526"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.746471"
                              y3="-2.638079"
                              z3="0.331036"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.947934"
                              y3="2.726543"
                              z3="-0.053821"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.023697"
                              y3="0.102492"
                              z3="-1.027764"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.766244"
                              y3="-1.261495"
                              z3="0.400486"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.84199"
                              y3="0.890894"
                              z3="0.550843"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.642829"
                              y3="-0.049257"
                              z3="-1.381485"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.403935"
                              y3="0.095406"
                              z3="0.237644"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.000983"
                              y3="0.207261"
                              z3="1.452417"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.8909"
                              y3="-0.062278"
                              z3="-2.062768"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.182757"
                              y3="0.562748"
                              z3="2.888931"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.278296"
                              y3="0.048678"
                              z3="-0.789177"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.549794"
                              y3="0.099915"
                              z3="-0.194592"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.011259"
                              y3="0.037684"
                              z3="0.143272"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.275382"
                              y3="0.209485"
                              z3="1.206455"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.662686"
                              y3="-1.192003"
                              z3="0.191707"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.753148"
                              y3="1.211622"
                              z3="0.021728"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.763738"
                              y3="-0.075493"
                              z3="0.016328"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.035125"
                              y3="-1.152902"
                              z3="-0.22742"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.043667"
                              y3="-1.252132"
                              z3="0.128182"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.133224"
                              y3="1.157195"
                              z3="-0.040852"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.43067"
                              y3="-1.19025"
                              z3="-0.826565"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.275429"
                              y3="-0.12728"
                              z3="-0.097135"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.271156"
                              y3="0.392969"
                              z3="2.21196"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.039123"
                              y3="-0.956629"
                              z3="0.845091"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.476119"
                              y3="-2.073103"
                              z3="-0.40989"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.544947"
                              y3="-2.208018"
                              z3="0.175155"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.705363"
                              y3="2.070351"
                              z3="-0.125071"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.552037"
                              y3="0.019308"
                              z3="-2.811872"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.085028"
                              y3="-0.019288"
                              z3="-2.297725"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.406794"
                              y3="-1.381858"
                              z3="-1.89876"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.972376"
                              y3="-0.26363"
                              z3="-0.646337"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.984616"
                              y3="-1.998229"
                              z3="-0.351262"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.784758"
                              y3="1.465143"
                              z3="-0.698429"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.912278"
                              y3="1.61167"
                              z3="0.250766"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.75859"
                              y3="-2.645367"
                              z3="0.34615"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.937448"
                              y3="2.717787"
                              z3="-0.064531"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.021873"
                              y3="0.102101"
                              z3="-1.027155"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.773289"
                              y3="-1.251436"
                              z3="0.390529"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.838398"
                              y3="0.900412"
                              z3="0.554734"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.643059"
                              y3="-0.02821"
                              z3="-1.383544"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.403097"
                              y3="0.082737"
                              z3="0.240152"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.000315"
                              y3="0.194309"
                              z3="1.454784"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.889562"
                              y3="-0.071834"
                              z3="-2.060492"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.180931"
                              y3="0.54939"
                              z3="2.893008"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.277183"
                              y3="0.038613"
                              z3="-0.786964"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.548886"
                              y3="0.091111"
                              z3="-0.192705"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.012259"
                              y3="0.03013"
                              z3="0.145224"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.274613"
                              y3="0.198009"
                              z3="1.208636"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.668751"
                              y3="-1.196528"
                              z3="0.199057"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.749141"
                              y3="1.206757"
                              z3="0.017016"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.764866"
                              y3="-0.072263"
                              z3="0.015229"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.041583"
                              y3="-1.147449"
                              z3="-0.228736"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.05014"
                              y3="-1.251185"
                              z3="0.134408"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.129146"
                              y3="1.157707"
                              z3="-0.047495"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.436241"
                              y3="-1.17639"
                              z3="-0.830448"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.27654"
                              y3="-0.116566"
                              z3="-0.099552"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.270087"
                              y3="0.380413"
                              z3="2.214841"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.046149"
                              y3="-0.95125"
                              z3="0.843798"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.487488"
                              y3="-2.070759"
                              z3="-0.410458"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.5554"
                              y3="-2.204736"
                              z3="0.185596"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.697529"
                              y3="2.072701"
                              z3="-0.137132"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.550392"
                              y3="0.010263"
                              z3="-2.809801"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.086518"
                              y3="-0.030563"
                              z3="-2.29512"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.411501"
                              y3="-1.367649"
                              z3="-1.902686"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.972847"
                              y3="-0.246685"
                              z3="-0.650853"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.995906"
                              y3="-1.981277"
                              z3="-0.356603"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.775527"
                              y3="1.469151"
                              z3="-0.698419"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.903733"
                              y3="1.615994"
                              z3="0.250605"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-0.757672"
                              y3="-2.64472"
                              z3="0.349484"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.937937"
                              y3="2.718148"
                              z3="-0.06684"/>
                        <atom elementType="S"
                              id="a3"
                              x3="4.021822"
                              y3="0.102561"
                              z3="-1.026886"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-5.772622"
                              y3="-1.252662"
                              z3="0.390146"/>
                        <atom elementType="F"
                              id="a5"
                              x3="-5.83873"
                              y3="0.899173"
                              z3="0.553497"/>
                        <atom elementType="F"
                              id="a6"
                              x3="-5.642365"
                              y3="-0.030091"
                              z3="-1.38432"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.403129"
                              y3="0.083695"
                              z3="0.240599"/>
                        <atom elementType="N"
                              id="a8"
                              x3="1.000424"
                              y3="0.193924"
                              z3="1.455338"/>
                        <atom elementType="N"
                              id="a9"
                              x3="0.889567"
                              y3="-0.068825"
                              z3="-2.060165"/>
                        <atom elementType="N"
                              id="a10"
                              x3="4.180886"
                              y3="0.548059"
                              z3="2.893793"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.277214"
                              y3="0.04039"
                              z3="-0.786569"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.548964"
                              y3="0.092042"
                              z3="-0.192313"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.0122"
                              y3="0.030665"
                              z3="0.145609"/>
                        <atom elementType="C"
                              id="a14"
                              x3="2.274715"
                              y3="0.198007"
                              z3="1.209103"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.668195"
                              y3="-1.196247"
                              z3="0.200785"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.749331"
                              y3="1.206957"
                              z3="0.01591"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.764598"
                              y3="-0.072739"
                              z3="0.01502"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.041004"
                              y3="-1.147642"
                              z3="-0.228967"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-3.049582"
                              y3="-1.251314"
                              z3="0.135862"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.129298"
                              y3="1.157341"
                              z3="-0.048957"/>
                        <atom elementType="C"
                              id="a21"
                              x3="6.435391"
                              y3="-1.177549"
                              z3="-0.831248"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-5.27622"
                              y3="-0.117767"
                              z3="-0.100207"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.27013"
                              y3="0.37962"
                              z3="2.215373"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.046167"
                              y3="-0.951795"
                              z3="0.843623"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.486284"
                              y3="-2.070613"
                              z3="-0.410487"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.55458"
                              y3="-2.20493"
                              z3="0.18797"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.698022"
                              y3="2.071993"
                              z3="-0.139791"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.550466"
                              y3="0.013442"
                              z3="-2.809396"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.086491"
                              y3="-0.026875"
                              z3="-2.294774"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.409986"
                              y3="-1.368639"
                              z3="-1.9035"/>
                        <atom elementType="H"
                              id="a31"
                              x3="6.972692"
                              y3="-0.248211"
                              z3="-0.651844"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.994823"
                              y3="-1.982832"
                              z3="-0.357834"/>
                        <atom elementType="O"
                              id="a33"
                              x3="4.776247"
                              y3="1.469135"
                              z3="-0.697973"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.904774"
                              y3="1.61574"
                              z3="0.251031"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a33" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a22" order="S"/>
                        <bond atomRefs2="a6 a22" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a29" order="S"/>
                        <bond atomRefs2="a9 a28" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                        <bond atomRefs2="a21 a32" order="S"/>
                        <bond atomRefs2="a21 a31" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C13H10Cl2F3N4OS">
                        <atomArray count="13 10 2 3 4 1 1" elementType="C H Cl F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">388.1315095999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H10Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4,23H,2,20H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640003949288</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640032147829</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640025731264</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640001531633</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.639990643290</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640000932084</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640016836825</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640027793821</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640031590358</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640036484441</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640036914186</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.474961 0.476761 1.021147 0.228271 0.227503 0.215750 0.254164 0.175565 0.394455 0.115945 -0.220270 -0.374415 -0.196796 -0.264603 -0.377333 -0.379481 -0.059898 -0.161224 0.012408 0.012351 0.007564 -0.649103 -0.152504 0.021081 0.028650 0.041543 0.042495 -0.012345 -0.006971 0.022971 0.020737 0.035379 0.137750 -0.112510</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">16.9964 16.9920 15.5608 9.1539 9.1535 9.1524 6.8702 7.1794 7.2067 6.9729 5.8302 6.1057 6.0265 5.7269 6.0000 6.0195 6.0560 6.1819 6.0576 6.0566 6.2135 5.4570 6.3016 0.8426 0.8598 0.8553 0.8570 0.8288 0.8116 0.8974 0.8913 0.8825 8.2406 0.7617</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">17.0000 17.0000 16.0000 9.0000 9.0000 9.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">0.0036 0.0080 0.4392 -0.1539 -0.1535 -0.1524 0.1298 -0.1794 -0.2067 0.0271 0.1698 -0.1057 -0.0265 0.2731 0.0000 -0.0195 -0.0560 -0.1819 -0.0576 -0.0566 -0.2135 0.5430 -0.3016 0.1574 0.1402 0.1447 0.1430 0.1712 0.1884 0.1026 0.1087 0.1175 -0.2406 0.2383</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">1.3236 1.3287 3.3691 1.1616 1.1615 1.1522 3.2765 2.8614 3.3210 3.0502 4.2082 3.6373 3.5395 3.9261 4.1050 4.1106 3.8745 3.9355 3.9903 3.9987 3.9315 4.4246 4.0025 1.0095 1.0068 1.0221 1.0228 1.0218 1.0158 1.0029 1.0132 1.0029 2.1849 1.0266</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">1.3236 1.3287 3.3691 1.1616 1.1615 1.1522 3.2765 2.8614 3.3210 3.0502 4.2082 3.6373 3.5395 3.9261 4.1050 4.1106 3.8745 3.9355 3.9903 3.9987 3.9315 4.4246 4.0025 1.0095 1.0068 1.0221 1.0228 1.0218 1.0158 1.0029 1.0132 1.0029 2.1849 1.0266</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">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 -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="35">1.1879 1.1963 1.0855 0.9461 1.1045 1.1410 1.1412 1.1389 0.9707 1.2935 0.9356 1.6732 1.2870 0.9759 0.9544 2.9116 1.2929 1.1464 1.3154 1.3092 0.9607 1.4217 1.4221 1.4036 1.4089 0.9776 0.9599 0.9640 0.9496 0.9378 0.9388 0.9858 0.9804 0.9696 0.9554</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="35">0 14 1 15 2 11 2 17 2 32 3 21 4 21 5 21 6 7 6 10 6 12 7 13 8 10 8 27 8 28 9 22 10 11 11 13 12 14 12 15 13 22 14 18 15 19 16 18 16 19 16 21 17 20 17 23 17 24 18 25 19 26 20 29 20 30 20 31 32 33</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">0.003556 0.008000 0.439155 -0.153892 -0.153513 -0.152444 0.129815 -0.179426 -0.206747 0.027112 0.169786 -0.105703 -0.026483 0.273055 0.000015 -0.019461 -0.056029 -0.181916 -0.057553 -0.056644 -0.213451 0.542994 -0.301629 0.157426 0.140155 0.144709 0.143006 0.171222 0.188405 0.102567 0.108749 0.117488 -0.240648 0.238327</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="917"
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         <module dictRef="cc:finalization" id="finalization">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,20,23,17,15,16,14,13,12,11,22,1,2,4,5,6,10,9,8,7,33,3/E:(3,4)(7,8)(14,15)(16,17,18)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,21.2,24.3/rA:34ClClS3FFFNN2NN1C3C3C3C3C3C3C3CC3C3CCC2HHHHHHHHHOH/rB:;;;;;;s7;;;s7s9;s3s11;s7;s8s12;s1s13;s2s13;;s3;s15s17;s16s17;s18;s4s5s6s17;s10s14;s18;s18;s19;s20;s9;s9;s21;s21;s21;s3;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-2413.62033166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2587.51583467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5001.13616633</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8442.81792531</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3441.68175898</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4821.04568602</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2407.42535435</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00257328</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000013054886</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000013054886</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000026109771</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-159.996427504344</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="917"
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67.6084 67.9982 68.1060 68.5514 68.7970 69.1136 69.2067 69.4102 69.6192 69.8517 70.0097 70.3318 70.7651 71.0269 71.4409 71.7770 71.9154 72.2293 72.4268 72.7766 73.0187 73.4637 73.6005 73.8468 74.0565 74.3107 74.4770 74.7886 75.0866 75.2742 75.5844 75.7660 75.9300 76.0776 76.5114 76.9248 77.3248 77.5659 77.6261 77.7423 77.9550 78.0000 78.1257 78.2500 78.4928 78.5505 78.7715 78.8851 79.1309 79.3982 79.5645 79.6943 79.9031 80.0572 80.2830 80.5101 80.7162 80.8933 81.0215 81.2026 81.3551 81.4891 81.6601 81.7604 81.9168 82.3093 82.5452 82.7022 82.9282 83.1860 83.3028 83.5046 83.7573 83.9820 84.1240 84.2186 84.4354 84.4548 84.7775 84.8116 85.0970 85.2149 85.3375 85.5253 85.6322 85.7770 85.9354 86.0572 86.1238 86.3455 86.6126 86.8062 86.8922 87.0574 87.2304 87.4496 87.6817 88.1690 88.2279 88.4775 88.5350 88.5756 88.6639 89.0353 89.1949 89.3934 89.5401 89.7879 89.8761 89.9820 90.2677 90.6333 90.8525 91.0819 91.3253 91.5043 91.6218 91.9316 92.2321 92.3341 92.8288 92.8988 93.0206 93.3196 93.3722 93.8427 93.9506 94.0999 94.2873 94.5301 94.6676 94.7822 94.9795 95.1679 95.4834 95.6255 96.0135 96.4582 96.7131 96.9704 97.2921 97.3803 97.5682 98.0855 98.3331 98.5523 98.7049 98.8013 98.9966 99.2564 99.4474 99.6760 99.9096 100.2904 100.8414 100.8954 100.9933 101.3084 101.4242 101.7114 102.1272 102.2676 102.5410 102.7229 102.9916 103.2904 103.6464 104.0831 104.2579 104.3969 104.5339 104.6190 104.7909 105.1291 105.6328 105.6884 105.9171 106.0402 106.2636 106.5207 106.8410 106.9590 107.1361 107.2144 107.2960 107.5785 107.7003 107.7332 107.9272 108.0598 108.2023 108.3927 108.6619 108.9267 108.9961 109.3277 109.4926 109.6479 109.9340 110.2720 110.4872 110.7302 110.8505 110.9799 111.3240 111.4315 111.6759 111.7827 112.1923 112.3921 112.6252 112.7407 113.4737 113.5852 113.6515 113.8791 113.9617 114.2544 114.5547 114.6578 114.8883 115.1049 115.6738 115.7336 116.0134 116.1490 116.4160 116.7685 116.9567 117.7753 117.9148 118.1923 118.4250 119.3407 119.5066 120.1183 120.4787 120.9784 121.2589 122.0707 122.4836 123.0974 123.1378 123.4012 123.4978 124.4317 125.0721 125.2604 125.4928 125.8435 125.9628 126.5117 126.7737 127.1810 127.5372 128.3015 128.5937 129.0189 129.5606 129.7633 130.1713 130.2201 130.4025 130.9696 131.3787 131.4596 131.5674 131.6809 132.2135 132.9064 133.0508 133.6174 133.8483 134.2997 134.6256 135.0194 135.6347 135.9058 135.9638 136.4865 138.0633 138.6661 139.3271 139.5587 140.0400 140.3034 140.8164 140.9999 141.2630 141.7145 141.8000 142.2282 143.0079 143.1799 143.3926 143.8146 144.1022 144.5128 144.8911 145.0344 145.1381 145.6864 145.8037 146.4539 146.8779 147.1740 147.3002 148.0322 148.3597 148.5542 148.9998 149.2740 149.8184 150.2388 150.8944 151.3167 151.6442 152.1158 152.3342 153.2352 153.5785 154.2092 154.2434 155.0970 155.3291 155.8334 156.9314 157.4630 157.8387 159.5848 160.6674 162.8998 164.4684 164.7972 165.4134 169.4368 171.7056 171.8575 173.9559 176.6847 177.1883 177.7560 178.7267 180.0320 180.6248 181.5422 183.6946 184.7901 185.0055 186.1374 186.2262 186.3205 186.5132 186.5990 186.6775 186.9580 187.0349 188.0116 189.7511 190.2026 190.5169 191.9583 192.1476 192.6299 193.8345 194.2525 195.7785 197.3847 200.1948 200.8844 201.9674 205.1029 206.8114 207.0104 207.4106 218.5678 219.4566 220.1645 220.5371 220.9161 221.2890 224.4011 224.8776 225.3599 225.8202 226.1289 226.4383 227.7287 230.2078 230.4401 232.9955 236.6938 238.7507 238.9676 241.6011 243.1857 244.6450 244.9765 247.5300 248.5964 248.7014 254.5074 258.5141 291.6945 292.1063 295.2600 295.6207 309.8463 310.1332 570.0625 609.9737 619.8829 623.1805 623.3561 625.9666 628.5018 631.4477 632.1567 632.3299 634.7100 640.2755 641.8857 645.5994 712.1366 717.2529 874.1592 880.9635 891.0451 903.1504 1188.7267 1556.2355 1556.6528 1559.5890</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">0.004331 0.008984 0.437698 -0.154395 -0.153531 -0.152796 0.129339 -0.178877 -0.206645 0.029952 0.169681 -0.105962 -0.027010 0.276165 0.000645 -0.017672 -0.058253 -0.180287 -0.054773 -0.060093 -0.214166 0.543667 -0.306621 0.156711 0.139804 0.146617 0.141408 0.171243 0.188447 0.102593 0.109014 0.117595 -0.240729 0.237917</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.478698 0.480351 1.021235 0.227077 0.225215 0.214625 0.253887 0.175394 0.394288 0.116378 -0.220267 -0.375018 -0.196161 -0.263794 -0.380324 -0.383058 -0.060496 -0.163822 0.012244 0.012695 0.007252 -0.645018 -0.152478 0.021641 0.029316 0.041306 0.043547 -0.012468 -0.007032 0.023082 0.020854 0.035247 0.137569 -0.111965</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl S F F F N N N N C C C C C C C C C C C C C H H H H H H H H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">16.9957 16.9910 15.5623 9.1544 9.1535 9.1528 6.8707 7.1789 7.2066 6.9700 5.8303 6.1060 6.0270 5.7238 5.9994 6.0177 6.0583 6.1803 6.0548 6.0601 6.2142 5.4563 6.3066 0.8433 0.8602 0.8534 0.8586 0.8288 0.8116 0.8974 0.8910 0.8824 8.2407 0.7621</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">17.0000 17.0000 16.0000 9.0000 9.0000 9.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">0.0043 0.0090 0.4377 -0.1544 -0.1535 -0.1528 0.1293 -0.1789 -0.2066 0.0300 0.1697 -0.1060 -0.0270 0.2762 0.0006 -0.0177 -0.0583 -0.1803 -0.0548 -0.0601 -0.2142 0.5437 -0.3066 0.1567 0.1398 0.1466 0.1414 0.1712 0.1884 0.1026 0.1090 0.1176 -0.2407 0.2379</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">1.3258 1.3305 3.3734 1.1614 1.1612 1.1526 3.2774 2.8621 3.3209 3.0525 4.2115 3.6378 3.5385 3.9216 4.1059 4.1087 3.8775 3.9358 3.9770 4.0114 3.9311 4.4232 4.0048 1.0102 1.0070 1.0212 1.0234 1.0218 1.0157 1.0028 1.0132 1.0029 2.1847 1.0259</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">1.3258 1.3305 3.3734 1.1614 1.1612 1.1526 3.2774 2.8621 3.3209 3.0525 4.2115 3.6378 3.5385 3.9216 4.1059 4.1087 3.8775 3.9358 3.9770 4.0114 3.9311 4.4232 4.0048 1.0102 1.0070 1.0212 1.0234 1.0218 1.0157 1.0028 1.0132 1.0029 2.1847 1.0259</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">-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 -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="35">1.1886 1.1966 1.0872 0.9482 1.1035 1.1406 1.1410 1.1388 0.9703 1.2945 0.9348 1.6759 1.2872 0.9758 0.9544 2.9168 1.2944 1.1437 1.3190 1.3055 0.9576 1.4172 1.4257 1.4006 1.4131 0.9777 0.9590 0.9641 0.9494 0.9369 0.9389 0.9856 0.9805 0.9698 0.9561</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="35">0 14 1 15 2 11 2 17 2 32 3 21 4 21 5 21 6 7 6 10 6 12 7 13 8 10 8 27 8 28 9 22 10 11 11 13 12 14 12 15 13 22 14 18 15 19 16 18 16 19 16 21 17 20 17 23 17 24 18 25 19 26 20 29 20 30 20 31 32 33</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.019673428</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2413.640036356806</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">45.94585 -41.41585 4.53000 -4.60051 3.94426 -0.65625 -6.84348 4.50462 -2.33886</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.14022</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">13.06539</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">398.21</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2413.64003636</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.22762387</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02101374</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">-2413.38856620</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02384628</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.22762387</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.25147015</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2413.38856620</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2413.38762199</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2413.38762199</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07687970</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2413.46450169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.17553466</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
