<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.301246"
                        y3="4.113347"
                        z3="-0.51514"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.861594"
                        y3="-1.153746"
                        z3="1.351493"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.869764"
                        y3="-2.793441"
                        z3="0.379212"/>
                  <atom elementType="F"
                        id="a4"
                        x3="6.902753"
                        y3="-1.295393"
                        z3="-0.791798"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.226788"
                        y3="-0.301487"
                        z3="-0.23033"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.112771"
                        y3="-2.327044"
                        z3="-0.426205"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.896906"
                        y3="-0.58759"
                        z3="-1.664921"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.221068"
                        y3="2.034479"
                        z3="1.814224"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.069916"
                        y3="-0.107838"
                        z3="-0.290898"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.365959"
                        y3="1.557473"
                        z3="0.297107"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.569717"
                        y3="0.768663"
                        z3="0.033432"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.95439"
                        y3="-0.96432"
                        z3="-0.77584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08992"
                        y3="-1.361388"
                        z3="0.322509"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.375666"
                        y3="1.540355"
                        z3="-0.087875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.862605"
                        y3="-0.664675"
                        z3="0.214292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.746961"
                        y3="-0.288093"
                        z3="-0.861623"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.105855"
                        y3="-1.259811"
                        z3="1.843483"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.427995"
                        y3="-2.634241"
                        z3="-0.165193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.033984"
                        y3="1.69574"
                        z3="-0.109615"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.142834"
                        y3="0.941852"
                        z3="-0.001208"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.471674"
                        y3="1.12638"
                        z3="1.06264"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.666031"
                        y3="0.313087"
                        z3="1.105869"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.529066"
                        y3="-1.198779"
                        z3="-0.188682"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.457686"
                        y3="2.911926"
                        z3="-0.285473"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.286149"
                        y3="0.976071"
                        z3="0.002673"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.939725"
                        y3="3.087319"
                        z3="-0.310018"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.143356"
                        y3="-2.048796"
                        z3="-1.747523"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.311013"
                        y3="3.674369"
                        z3="-0.393973"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.143704"
                        y3="-1.48934"
                        z3="0.290415"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.549484"
                        y3="-2.31973"
                        z3="-0.738472"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.344829"
                        y3="-2.313683"
                        z3="0.521564"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.150937"
                        y3="-1.319258"
                        z3="0.855666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.691089"
                        y3="-2.084756"
                        z3="2.247452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.088497"
                        y3="-1.343529"
                        z3="2.222347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.546725"
                        y3="-0.328259"
                        z3="2.194669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.966126"
                        y3="-3.499735"
                        z3="0.211619"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.411176"
                        y3="-2.676388"
                        z3="-1.25215"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.405212"
                        y3="-2.667896"
                        z3="0.204731"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.076044"
                        y3="-0.123345"
                        z3="0.147741"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.384882"
                        y3="0.533806"
                        z3="1.875561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.423998"
                        y3="3.390129"
                        z3="-0.352277"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.84602"
                        y3="-3.00407"
                        z3="-1.320226"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.518706"
                        y3="-1.832899"
                        z3="-2.60575"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.179476"
                        y3="-2.091939"
                        z3="-2.060487"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.381649"
                        y3="4.739551"
                        z3="-0.556297"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.678127"
                        y3="-3.237746"
                        z3="-1.305285"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.763194"
                        y3="-1.459138"
                        z3="-1.367085"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.253653"
                        y3="-3.189855"
                        z3="1.153526"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.743021"
                        y3="-1.354896"
                        z3="1.759971"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.257713"
                        y3="-0.44167"
                        z3="0.229526"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.182645"
                        y3="0.938777"
                        z3="0.107938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
               </bondArray>
               <formula concise="C20H19ClF3N2O6">
                  <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.67200959999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/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">1779</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">BUTAFENACIL_4</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">244</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1269</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3487.5968781285 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">6.077e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.233 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">0.238 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.476 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">1779</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">BUTAFENACIL_4</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">244</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1269</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3487.1766366154 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">6.118e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.256 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">0.548 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="-2.314935"
                              y3="4.082657"
                              z3="-0.484163"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.91494"
                              y3="-1.102853"
                              z3="1.290692"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.91115"
                              y3="-2.764163"
                              z3="0.363016"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.906282"
                              y3="-1.274383"
                              z3="-0.852817"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.224702"
                              y3="-0.325721"
                              z3="-0.199768"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.120066"
                              y3="-2.335989"
                              z3="-0.424181"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.887357"
                              y3="-0.608127"
                              z3="-1.6357"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.250739"
                              y3="2.05856"
                              z3="1.79316"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.062501"
                              y3="-0.116364"
                              z3="-0.29845"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.363089"
                              y3="1.533009"
                              z3="0.327995"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.579326"
                              y3="0.769891"
                              z3="0.036883"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.962263"
                              y3="-0.962391"
                              z3="-0.777387"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.099203"
                              y3="-1.381341"
                              z3="0.345418"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.378914"
                              y3="1.534829"
                              z3="-0.075392"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.885801"
                              y3="-0.644761"
                              z3="0.192981"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.749447"
                              y3="-0.294636"
                              z3="-0.8503"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.133252"
                              y3="-1.276482"
                              z3="1.865652"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.439901"
                              y3="-2.658666"
                              z3="-0.133972"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.031842"
                              y3="1.676263"
                              z3="-0.082672"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.14977"
                              y3="0.929292"
                              z3="0.021378"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.495064"
                              y3="1.143395"
                              z3="1.047882"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.698117"
                              y3="0.340015"
                              z3="1.078141"/>
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                              id="a23"
                              x3="-4.530677"
                              y3="-1.210907"
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                        <atom elementType="C"
                              id="a24"
                              x3="1.451596"
                              y3="2.906489"
                              z3="-0.27713"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.282767"
                              y3="0.952121"
                              z3="0.033922"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.946758"
                              y3="3.06747"
                              z3="-0.285752"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.143541"
                              y3="-2.057343"
                              z3="-1.738915"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.299622"
                              y3="3.662279"
                              z3="-0.378727"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.174273"
                              y3="-1.458612"
                              z3="0.250738"/>
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                              id="a30"
                              x3="-6.551601"
                              y3="-2.314501"
                              z3="-0.759885"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.365976"
                              y3="-2.279517"
                              z3="0.487914"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.161404"
                              y3="-1.268078"
                              z3="0.795798"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.730105"
                              y3="-2.096033"
                              z3="2.264104"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.121398"
                              y3="-1.366851"
                              z3="2.258146"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.571726"
                              y3="-0.340803"
                              z3="2.209754"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.98816"
                              y3="-3.520973"
                              z3="0.236174"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.410655"
                              y3="-2.700889"
                              z3="-1.220885"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.421411"
                              y3="-2.699189"
                              z3="0.247578"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.090132"
                              y3="-0.136704"
                              z3="0.172379"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.429653"
                              y3="0.574617"
                              z3="1.832573"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.415405"
                              y3="3.390231"
                              z3="-0.351964"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.858835"
                              y3="-3.009763"
                              z3="-1.296173"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.504839"
                              y3="-1.855315"
                              z3="-2.590411"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.175592"
                              y3="-2.097644"
                              z3="-2.066565"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.362315"
                              y3="4.728261"
                              z3="-0.543558"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.683836"
                              y3="-3.238381"
                              z3="-1.316961"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.74314"
                              y3="-1.459158"
                              z3="-1.40332"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.297084"
                              y3="-3.1482"
                              z3="1.134045"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.767512"
                              y3="-1.281338"
                              z3="1.691888"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.244866"
                              y3="-0.397488"
                              z3="0.15571"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.179713"
                              y3="0.912738"
                              z3="0.140048"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              id="a1"
                              x3="-2.32279"
                              y3="4.06346"
                              z3="-0.498301"/>
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                              id="a2"
                              x3="6.944216"
                              y3="-1.059185"
                              z3="1.2792"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.93303"
                              y3="-2.740734"
                              z3="0.389955"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.906111"
                              y3="-1.264973"
                              z3="-0.863405"/>
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                              id="a5"
                              x3="-2.226281"
                              y3="-0.339559"
                              z3="-0.216034"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.136966"
                              y3="-2.32812"
                              z3="-0.440534"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.883484"
                              y3="-0.628478"
                              z3="-1.602677"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.260638"
                              y3="2.086367"
                              z3="1.781642"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.073574"
                              y3="-0.112941"
                              z3="-0.253838"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.367844"
                              y3="1.521079"
                              z3="0.301481"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.582808"
                              y3="0.773901"
                              z3="0.046212"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.966451"
                              y3="-0.963856"
                              z3="-0.756053"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.10285"
                              y3="-1.397943"
                              z3="0.325644"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.37838"
                              y3="1.534478"
                              z3="-0.069343"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.897483"
                              y3="-0.628006"
                              z3="0.201603"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.751169"
                              y3="-0.301386"
                              z3="-0.828374"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.116079"
                              y3="-1.31787"
                              z3="1.847444"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.461051"
                              y3="-2.671768"
                              z3="-0.185261"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.03292"
                              y3="1.666039"
                              z3="-0.087503"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.150835"
                              y3="0.923977"
                              z3="0.024263"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.50421"
                              y3="1.163464"
                              z3="1.045458"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.713407"
                              y3="0.366006"
                              z3="1.076218"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.540192"
                              y3="-1.210768"
                              z3="-0.180095"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.446149"
                              y3="2.906157"
                              z3="-0.274137"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.285155"
                              y3="0.93867"
                              z3="0.019111"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.952797"
                              y3="3.056761"
                              z3="-0.292272"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.144552"
                              y3="-2.073543"
                              z3="-1.701442"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.29122"
                              y3="3.657258"
                              z3="-0.380936"/>
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                              id="a29"
                              x3="6.189907"
                              y3="-1.434762"
                              z3="0.254405"/>
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                              id="a30"
                              x3="-6.572921"
                              y3="-2.287856"
                              z3="-0.757332"/>
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                              id="a31"
                              x3="-7.369722"
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                              z3="0.502633"/>
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                              id="a32"
                              x3="-8.146876"
                              y3="-1.242376"
                              z3="0.835167"/>
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                              id="a33"
                              x3="-3.716731"
                              y3="-2.137645"
                              z3="2.240375"/>
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                              id="a34"
                              x3="-2.100354"
                              y3="-1.424688"
                              z3="2.226326"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.540752"
                              y3="-0.38371"
                              z3="2.21333"/>
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                              id="a36"
                              x3="-3.011658"
                              y3="-3.536652"
                              z3="0.176122"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.447179"
                              y3="-2.69401"
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                        <atom elementType="H"
                              id="a38"
                              x3="-1.437321"
                              y3="-2.728006"
                              z3="0.18073"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.094867"
                              y3="-0.142856"
                              z3="0.176691"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.451196"
                              y3="0.614085"
                              z3="1.821348"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.409127"
                              y3="3.393791"
                              z3="-0.346892"/>
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                              id="a42"
                              x3="3.864976"
                              y3="-3.020186"
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                              id="a43"
                              x3="3.500188"
                              y3="-1.885951"
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                              id="a44"
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                              id="a45"
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                              z3="-0.547369"/>
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                              id="a46"
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                              id="a47"
                              x3="-6.762968"
                              y3="-1.420869"
                              z3="-1.38627"/>
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                              id="a48"
                              x3="-7.302411"
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                              id="a49"
                              x3="-8.7405"
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                              id="a50"
                              x3="-8.227161"
                              y3="-0.361736"
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                              id="a51"
                              x3="-4.184595"
                              y3="0.906122"
                              z3="0.092186"/>
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                     <bondArray>
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                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.29259"
                              y3="4.115143"
                              z3="-0.46458"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.933822"
                              y3="-1.104511"
                              z3="1.243208"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.89663"
                              y3="-2.775733"
                              z3="0.362804"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.877183"
                              y3="-1.311313"
                              z3="-0.899383"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.232816"
                              y3="-0.292502"
                              z3="-0.193659"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.099183"
                              y3="-2.349571"
                              z3="-0.441223"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.854056"
                              y3="-0.622446"
                              z3="-1.596497"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.289073"
                              y3="2.081523"
                              z3="1.772453"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.103953"
                              y3="-0.133072"
                              z3="-0.272247"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.35747"
                              y3="1.578128"
                              z3="0.338556"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.582991"
                              y3="0.775935"
                              z3="0.043281"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.939854"
                              y3="-0.979323"
                              z3="-0.767364"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.104316"
                              y3="-1.357236"
                              z3="0.349275"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.384964"
                              y3="1.548983"
                              z3="-0.062939"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.883622"
                              y3="-0.651262"
                              z3="0.181328"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.731977"
                              y3="-0.303508"
                              z3="-0.829996"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.143625"
                              y3="-1.257119"
                              z3="1.869177"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.430501"
                              y3="-2.625385"
                              z3="-0.133154"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.024828"
                              y3="1.703825"
                              z3="-0.066496"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.151949"
                              y3="0.950112"
                              z3="0.035916"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.517644"
                              y3="1.157441"
                              z3="1.03291"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.718391"
                              y3="0.345519"
                              z3="1.055986"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.537929"
                              y3="-1.213384"
                              z3="-0.182253"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.464749"
                              y3="2.920582"
                              z3="-0.264439"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283416"
                              y3="0.986438"
                              z3="0.044059"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.933021"
                              y3="3.094373"
                              z3="-0.268602"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.094661"
                              y3="-2.095247"
                              z3="-1.709687"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.316424"
                              y3="3.68306"
                              z3="-0.362821"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.167005"
                              y3="-1.472246"
                              z3="0.224284"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.531132"
                              y3="-2.350038"
                              z3="-0.78034"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.347944"
                              y3="-2.326084"
                              z3="0.467219"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.153978"
                              y3="-1.322757"
                              z3="0.774509"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.736658"
                              y3="-2.081813"
                              z3="2.263638"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.13271"
                              y3="-1.340949"
                              z3="2.266394"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.590404"
                              y3="-0.325904"
                              z3="2.215923"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.97075"
                              y3="-3.495826"
                              z3="0.230683"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.39836"
                              y3="-2.661693"
                              z3="-1.220566"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.411845"
                              y3="-2.657483"
                              z3="0.249691"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.086394"
                              y3="-0.116706"
                              z3="0.186306"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.465361"
                              y3="0.586513"
                              z3="1.794502"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.432088"
                              y3="3.399046"
                              z3="-0.341833"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.806664"
                              y3="-3.036374"
                              z3="-1.24448"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.445012"
                              y3="-1.902215"
                              z3="-2.55547"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.121192"
                              y3="-2.153402"
                              z3="-2.052019"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.38339"
                              y3="4.749893"
                              z3="-0.526835"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.648458"
                              y3="-3.275013"
                              z3="-1.339817"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.732635"
                              y3="-1.496054"
                              z3="-1.423536"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.269202"
                              y3="-3.194496"
                              z3="1.114253"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.760971"
                              y3="-1.341373"
                              z3="1.67068"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.245263"
                              y3="-0.452338"
                              z3="0.134166"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.184441"
                              y3="0.976412"
                              z3="0.124347"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.304091"
                              y3="4.127524"
                              z3="-0.488662"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.844501"
                              y3="-1.173685"
                              z3="1.338355"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.853822"
                              y3="-2.803907"
                              z3="0.354239"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.896347"
                              y3="-1.302947"
                              z3="-0.803395"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.215756"
                              y3="-0.298791"
                              z3="-0.203115"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.08923"
                              y3="-2.338509"
                              z3="-0.413501"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.884089"
                              y3="-0.580003"
                              z3="-1.676136"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.224723"
                              y3="2.028334"
                              z3="1.808351"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.042077"
                              y3="-0.116253"
                              z3="-0.329845"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.363966"
                              y3="1.547394"
                              z3="0.345746"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.5649"
                              y3="0.771865"
                              z3="0.023629"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.940728"
                              y3="-0.965158"
                              z3="-0.792629"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.077502"
                              y3="-1.358784"
                              z3="0.349109"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.371733"
                              y3="1.545287"
                              z3="-0.090313"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.852704"
                              y3="-0.670971"
                              z3="0.19672"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.735887"
                              y3="-0.285091"
                              z3="-0.872997"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.115195"
                              y3="-1.238781"
                              z3="1.867815"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.400086"
                              y3="-2.632132"
                              z3="-0.115363"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.037314"
                              y3="1.702935"
                              z3="-0.094018"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.139206"
                              y3="0.947952"
                              z3="0.002145"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.471411"
                              y3="1.124888"
                              z3="1.050172"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.661132"
                              y3="0.305399"
                              z3="1.090769"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.508957"
                              y3="-1.206215"
                              z3="-0.185976"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.453718"
                              y3="2.917268"
                              z3="-0.284467"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.284347"
                              y3="0.977692"
                              z3="0.028409"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.944404"
                              y3="3.0958"
                              z3="-0.293816"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.117672"
                              y3="-2.050349"
                              z3="-1.765759"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.307208"
                              y3="3.680763"
                              z3="-0.385068"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.130544"
                              y3="-1.500474"
                              z3="0.272836"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.52032"
                              y3="-2.337596"
                              z3="-0.752568"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.340866"
                              y3="-2.313757"
                              z3="0.491009"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.154585"
                              y3="-1.31576"
                              z3="0.794148"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.703334"
                              y3="-2.060691"
                              z3="2.273405"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.103368"
                              y3="-1.31413"
                              z3="2.262255"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.56432"
                              y3="-0.30494"
                              z3="2.201174"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.937959"
                              y3="-3.497087"
                              z3="0.262204"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.367032"
                              y3="-2.685187"
                              z3="-1.201272"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.382741"
                              y3="-2.655304"
                              z3="0.269462"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.072145"
                              y3="-0.116651"
                              z3="0.150615"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.381378"
                              y3="0.521329"
                              z3="1.859504"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.419151"
                              y3="3.394444"
                              z3="-0.356567"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.815341"
                              y3="-3.00331"
                              z3="-1.337613"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.49038"
                              y3="-1.829327"
                              z3="-2.620575"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.151053"
                              y3="-2.101086"
                              z3="-2.084166"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.37805"
                              y3="4.745445"
                              z3="-0.545834"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.636333"
                              y3="-3.264289"
                              z3="-1.306978"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.722724"
                              y3="-1.487907"
                              z3="-1.39882"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.261853"
                              y3="-3.180046"
                              z3="1.136878"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.764702"
                              y3="-1.338803"
                              z3="1.686299"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.249617"
                              y3="-0.448073"
                              z3="0.153363"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.178451"
                              y3="0.920223"
                              z3="0.176157"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.319119"
                              y3="4.077904"
                              z3="-0.49089"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.926679"
                              y3="-1.08138"
                              z3="1.285199"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.91937"
                              y3="-2.753235"
                              z3="0.379389"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.902901"
                              y3="-1.27225"
                              z3="-0.857068"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.223154"
                              y3="-0.329095"
                              z3="-0.206175"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.125279"
                              y3="-2.32985"
                              z3="-0.436513"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.881523"
                              y3="-0.620995"
                              z3="-1.616607"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.258419"
                              y3="2.07734"
                              z3="1.782389"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.064796"
                              y3="-0.112319"
                              z3="-0.276747"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.364938"
                              y3="1.527983"
                              z3="0.322036"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.579444"
                              y3="0.773234"
                              z3="0.040436"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.960136"
                              y3="-0.965568"
                              z3="-0.764805"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.098219"
                              y3="-1.388262"
                              z3="0.334138"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377744"
                              y3="1.536665"
                              z3="-0.073897"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.888826"
                              y3="-0.63722"
                              z3="0.197691"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.7471"
                              y3="-0.299399"
                              z3="-0.837908"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.122624"
                              y3="-1.299995"
                              z3="1.855227"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.445133"
                              y3="-2.661349"
                              z3="-0.164223"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.032961"
                              y3="1.674577"
                              z3="-0.084454"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.14917"
                              y3="0.929416"
                              z3="0.0221"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.498663"
                              y3="1.154985"
                              z3="1.0447"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.704761"
                              y3="0.354629"
                              z3="1.075047"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.532158"
                              y3="-1.208725"
                              z3="-0.184644"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.448447"
                              y3="2.908221"
                              z3="-0.277525"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283498"
                              y3="0.948076"
                              z3="0.030106"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.950613"
                              y3="3.065521"
                              z3="-0.289738"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.136288"
                              y3="-2.071557"
                              z3="-1.71461"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.295291"
                              y3="3.662018"
                              z3="-0.381718"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.178828"
                              y3="-1.447748"
                              z3="0.253628"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.559987"
                              y3="-2.29932"
                              z3="-0.760263"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.364586"
                              y3="-2.273702"
                              z3="0.49438"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.151733"
                              y3="-1.261064"
                              z3="0.819111"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.722288"
                              y3="-2.120311"
                              z3="2.248083"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.109386"
                              y3="-1.400406"
                              z3="2.241719"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.553945"
                              y3="-0.366122"
                              z3="2.212934"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.993682"
                              y3="-3.526922"
                              z3="0.197849"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.422348"
                              y3="-2.689838"
                              z3="-1.251793"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.424332"
                              y3="-2.709631"
                              z3="0.2103"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.090688"
                              y3="-0.136315"
                              z3="0.175209"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.440632"
                              y3="0.598188"
                              z3="1.822468"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.411587"
                              y3="3.393365"
                              z3="-0.352291"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.851065"
                              y3="-3.018512"
                              z3="-1.26053"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.495428"
                              y3="-1.877392"
                              z3="-2.566337"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.167264"
                              y3="-2.117716"
                              z3="-2.044902"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.356033"
                              y3="4.727985"
                              z3="-0.547913"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.699897"
                              y3="-3.2167"
                              z3="-1.326131"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.752542"
                              y3="-1.436557"
                              z3="-1.393474"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.295416"
                              y3="-3.14967"
                              z3="1.130698"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.751166"
                              y3="-1.279936"
                              z3="1.719659"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.234891"
                              y3="-0.383253"
                              z3="0.188844"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.180899"
                              y3="0.910761"
                              z3="0.123132"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.312117"
                              y3="4.09396"
                              z3="-0.485842"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.911111"
                              y3="-1.104792"
                              z3="1.290476"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.899278"
                              y3="-2.768386"
                              z3="0.374546"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.896565"
                              y3="-1.288343"
                              z3="-0.852571"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.223814"
                              y3="-0.315991"
                              z3="-0.204354"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.113785"
                              y3="-2.33526"
                              z3="-0.432833"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.877013"
                              y3="-0.612757"
                              z3="-1.624301"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.257575"
                              y3="2.06923"
                              z3="1.786029"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.069574"
                              y3="-0.116909"
                              z3="-0.282064"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.362681"
                              y3="1.54196"
                              z3="0.330351"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578289"
                              y3="0.775681"
                              z3="0.036307"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.952617"
                              y3="-0.96771"
                              z3="-0.770182"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.095237"
                              y3="-1.377012"
                              z3="0.339407"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.3784"
                              y3="1.542377"
                              z3="-0.0763"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.880786"
                              y3="-0.646145"
                              z3="0.195462"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.742594"
                              y3="-0.29645"
                              z3="-0.843384"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.12157"
                              y3="-1.282184"
                              z3="1.859905"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.434987"
                              y3="-2.648758"
                              z3="-0.15287"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.031892"
                              y3="1.686203"
                              z3="-0.084002"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148414"
                              y3="0.938013"
                              z3="0.01979"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.498792"
                              y3="1.153101"
                              z3="1.040923"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.699269"
                              y3="0.344252"
                              z3="1.074863"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.530015"
                              y3="-1.209191"
                              z3="-0.181199"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.452257"
                              y3="2.914088"
                              z3="-0.277947"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.28357"
                              y3="0.961494"
                              z3="0.03117"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.946545"
                              y3="3.077431"
                              z3="-0.287244"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.12414"
                              y3="-2.073089"
                              z3="-1.721631"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.300835"
                              y3="3.670828"
                              z3="-0.380037"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.166138"
                              y3="-1.463776"
                              z3="0.25416"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.54746"
                              y3="-2.315564"
                              z3="-0.762461"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.357155"
                              y3="-2.292723"
                              z3="0.488998"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.152147"
                              y3="-1.284554"
                              z3="0.808506"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.717895"
                              y3="-2.103492"
                              z3="2.255811"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.108299"
                              y3="-1.376162"
                              z3="2.247917"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.557607"
                              y3="-0.348706"
                              z3="2.21309"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.979292"
                              y3="-3.515726"
                              z3="0.212289"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.41107"
                              y3="-2.681674"
                              z3="-1.240313"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.414246"
                              y3="-2.690075"
                              z3="0.222638"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.087388"
                              y3="-0.127872"
                              z3="0.171612"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.433665"
                              y3="0.581324"
                              z3="1.82587"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.416485"
                              y3="3.397006"
                              z3="-0.353004"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.832828"
                              y3="-3.019221"
                              z3="-1.269686"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.48569"
                              y3="-1.873794"
                              z3="-2.574055"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.155156"
                              y3="-2.124563"
                              z3="-2.050472"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.363979"
                              y3="4.7369"
                              z3="-0.544871"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.678595"
                              y3="-3.235143"
                              z3="-1.326875"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.743418"
                              y3="-1.45555"
                              z3="-1.398399"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.284714"
                              y3="-3.166918"
                              z3="1.127438"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.755021"
                              y3="-1.305368"
                              z3="1.706739"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.238457"
                              y3="-0.408585"
                              z3="0.176075"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.181405"
                              y3="0.927145"
                              z3="0.13184"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.313358"
                              y3="4.092128"
                              z3="-0.487255"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.911147"
                              y3="-1.101267"
                              z3="1.293765"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.902991"
                              y3="-2.765918"
                              z3="0.376819"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.898866"
                              y3="-1.284246"
                              z3="-0.848969"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.223016"
                              y3="-0.318412"
                              z3="-0.206943"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.116115"
                              y3="-2.334368"
                              z3="-0.434415"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.879168"
                              y3="-0.61367"
                              z3="-1.625337"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.255871"
                              y3="2.070346"
                              z3="1.78523"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.067808"
                              y3="-0.116064"
                              z3="-0.285439"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.363179"
                              y3="1.537681"
                              z3="0.329905"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.577388"
                              y3="0.774345"
                              z3="0.036957"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.95409"
                              y3="-0.967261"
                              z3="-0.769218"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.095248"
                              y3="-1.379173"
                              z3="0.335144"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377615"
                              y3="1.540652"
                              z3="-0.07683"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.881248"
                              y3="-0.645116"
                              z3="0.197211"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.743499"
                              y3="-0.297118"
                              z3="-0.843218"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.122536"
                              y3="-1.285087"
                              z3="1.855675"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.435488"
                              y3="-2.651071"
                              z3="-0.157373"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.03263"
                              y3="1.683995"
                              z3="-0.085671"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.147771"
                              y3="0.935987"
                              z3="0.018096"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.49575"
                              y3="1.150906"
                              z3="1.043822"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.698009"
                              y3="0.345064"
                              z3="1.076603"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.529369"
                              y3="-1.209079"
                              z3="-0.186679"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.451317"
                              y3="2.912454"
                              z3="-0.277613"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283636"
                              y3="0.958664"
                              z3="0.029649"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.947541"
                              y3="3.075398"
                              z3="-0.288458"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.12736"
                              y3="-2.071586"
                              z3="-1.721519"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.299853"
                              y3="3.668963"
                              z3="-0.380207"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.167738"
                              y3="-1.461023"
                              z3="0.256844"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.550785"
                              y3="-2.313163"
                              z3="-0.75961"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.356714"
                              y3="-2.287883"
                              z3="0.494133"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.149585"
                              y3="-1.278455"
                              z3="0.814882"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.719977"
                              y3="-2.10595"
                              z3="2.250744"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.109669"
                              y3="-1.380346"
                              z3="2.244298"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.557793"
                              y3="-0.351304"
                              z3="2.20887"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.980642"
                              y3="-3.517806"
                              z3="0.20692"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.410738"
                              y3="-2.683415"
                              z3="-1.24477"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.415131"
                              y3="-2.693227"
                              z3="0.218945"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.086852"
                              y3="-0.129824"
                              z3="0.169549"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.431985"
                              y3="0.583491"
                              z3="1.827385"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.415346"
                              y3="3.395619"
                              z3="-0.351616"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.836353"
                              y3="-3.018273"
                              z3="-1.270684"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.489557"
                              y3="-1.872041"
                              z3="-2.574321"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.158645"
                              y3="-2.121961"
                              z3="-2.049485"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.362985"
                              y3="4.734986"
                              z3="-0.544467"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.684723"
                              y3="-3.233292"
                              z3="-1.322318"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.747665"
                              y3="-1.453845"
                              z3="-1.39606"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.283511"
                              y3="-3.16139"
                              z3="1.133186"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.749787"
                              y3="-1.297605"
                              z3="1.714835"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.236802"
                              y3="-0.403186"
                              z3="0.181763"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.181263"
                              y3="0.921296"
                              z3="0.132565"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.315287"
                              y3="4.089173"
                              z3="-0.487936"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.912677"
                              y3="-1.098679"
                              z3="1.293478"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.903559"
                              y3="-2.764385"
                              z3="0.379358"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.899197"
                              y3="-1.284799"
                              z3="-0.849076"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.222615"
                              y3="-0.320189"
                              z3="-0.205372"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.117273"
                              y3="-2.332369"
                              z3="-0.434626"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.879485"
                              y3="-0.61482"
                              z3="-1.624096"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.256513"
                              y3="2.072413"
                              z3="1.783752"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.06652"
                              y3="-0.114331"
                              z3="-0.281699"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.36277"
                              y3="1.535929"
                              z3="0.331483"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578221"
                              y3="0.775462"
                              z3="0.036062"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.955029"
                              y3="-0.966744"
                              z3="-0.768735"/>
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                              id="a13"
                              x3="-3.095263"
                              y3="-1.380776"
                              z3="0.336465"/>
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                              id="a14"
                              x3="1.377829"
                              y3="1.540854"
                              z3="-0.077563"/>
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                              id="a15"
                              x3="4.882316"
                              y3="-0.643641"
                              z3="0.197213"/>
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                              id="a16"
                              x3="2.744274"
                              y3="-0.296938"
                              z3="-0.843009"/>
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                              id="a17"
                              x3="-3.120512"
                              y3="-1.288748"
                              z3="1.857148"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.437664"
                              y3="-2.652733"
                              z3="-0.158771"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.032507"
                              y3="1.682591"
                              z3="-0.08519"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148421"
                              y3="0.935421"
                              z3="0.018577"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.497246"
                              y3="1.153735"
                              z3="1.041661"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.699201"
                              y3="0.347427"
                              z3="1.07561"/>
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                              id="a23"
                              x3="-4.529859"
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                              z3="-0.183113"/>
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                              id="a24"
                              x3="1.450473"
                              y3="2.912535"
                              z3="-0.279597"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283215"
                              y3="0.956868"
                              z3="0.03141"/>
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                              id="a26"
                              x3="-0.948501"
                              y3="3.073818"
                              z3="-0.289127"/>
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                              id="a27"
                              x3="4.128295"
                              y3="-2.072129"
                              z3="-1.719788"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.298423"
                              y3="3.668171"
                              z3="-0.382116"/>
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                              id="a29"
                              x3="6.168642"
                              y3="-1.45973"
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                              y3="-2.309063"
                              z3="-0.76108"/>
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                              id="a31"
                              x3="-7.358653"
                              y3="-2.28651"
                              z3="0.492042"/>
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                              x3="-8.150687"
                              y3="-1.277125"
                              z3="0.815002"/>
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                              id="a33"
                              x3="-3.718766"
                              y3="-2.109188"
                              z3="2.251881"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.107312"
                              y3="-1.386139"
                              z3="2.244367"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.553832"
                              y3="-0.35476"
                              z3="2.212159"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.983297"
                              y3="-3.519377"
                              z3="0.205035"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.414484"
                              y3="-2.683532"
                              z3="-1.246255"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.416813"
                              y3="-2.696587"
                              z3="0.216015"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.08828"
                              y3="-0.130318"
                              z3="0.170839"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.433088"
                              y3="0.586417"
                              z3="1.826313"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.414125"
                              y3="3.396309"
                              z3="-0.354644"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.836802"
                              y3="-3.018252"
                              z3="-1.268057"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.490943"
                              y3="-1.873288"
                              z3="-2.573088"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.159745"
                              y3="-2.123179"
                              z3="-2.047233"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.360699"
                              y3="4.734109"
                              z3="-0.547347"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.685854"
                              y3="-3.22755"
                              z3="-1.326415"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.747236"
                              y3="-1.447849"
                              z3="-1.395377"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.286972"
                              y3="-3.161948"
                              z3="1.128641"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.751722"
                              y3="-1.298178"
                              z3="1.714365"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.23638"
                              y3="-0.399946"
                              z3="0.18431"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.181116"
                              y3="0.919413"
                              z3="0.134012"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.315055"
                              y3="4.089518"
                              z3="-0.488272"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.912221"
                              y3="-1.099245"
                              z3="1.294343"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.903231"
                              y3="-2.764621"
                              z3="0.37934"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.899389"
                              y3="-1.284668"
                              z3="-0.848315"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.222732"
                              y3="-0.319849"
                              z3="-0.206335"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.11739"
                              y3="-2.33293"
                              z3="-0.435123"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.879617"
                              y3="-0.61469"
                              z3="-1.624052"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.256349"
                              y3="2.072261"
                              z3="1.78416"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.067418"
                              y3="-0.114938"
                              z3="-0.282349"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.362705"
                              y3="1.536197"
                              z3="0.331446"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578169"
                              y3="0.77549"
                              z3="0.036283"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.955026"
                              y3="-0.966713"
                              z3="-0.768479"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.095404"
                              y3="-1.380665"
                              z3="0.335137"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377818"
                              y3="1.540967"
                              z3="-0.077466"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.882224"
                              y3="-0.643742"
                              z3="0.197626"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.744261"
                              y3="-0.296971"
                              z3="-0.842723"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.12096"
                              y3="-1.288829"
                              z3="1.855823"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.437451"
                              y3="-2.652409"
                              z3="-0.160173"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.0325"
                              y3="1.682855"
                              z3="-0.085553"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148338"
                              y3="0.935589"
                              z3="0.018341"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.497093"
                              y3="1.153637"
                              z3="1.041998"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.699004"
                              y3="0.347204"
                              z3="1.076117"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.529984"
                              y3="-1.20864"
                              z3="-0.18466"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.450576"
                              y3="2.912674"
                              z3="-0.279295"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283345"
                              y3="0.957197"
                              z3="0.030706"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.948394"
                              y3="3.074106"
                              z3="-0.289232"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.12828"
                              y3="-2.072073"
                              z3="-1.719572"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.298585"
                              y3="3.66839"
                              z3="-0.381941"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.168469"
                              y3="-1.459922"
                              z3="0.257929"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.552135"
                              y3="-2.31001"
                              z3="-0.760266"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.35789"
                              y3="-2.286467"
                              z3="0.493626"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.149498"
                              y3="-1.276746"
                              z3="0.816592"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.719404"
                              y3="-2.109234"
                              z3="2.250365"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.107858"
                              y3="-1.386367"
                              z3="2.243272"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.554251"
                              y3="-0.354818"
                              z3="2.210841"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.982906"
                              y3="-3.519251"
                              z3="0.203439"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.414134"
                              y3="-2.683045"
                              z3="-1.247664"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.41662"
                              y3="-2.696047"
                              z3="0.214705"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.088081"
                              y3="-0.130189"
                              z3="0.170414"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.43278"
                              y3="0.586114"
                              z3="1.82698"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.414277"
                              y3="3.396419"
                              z3="-0.354112"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.836203"
                              y3="-3.018137"
                              z3="-1.268071"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.491398"
                              y3="-1.872899"
                              z3="-2.573155"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.159851"
                              y3="-2.123505"
                              z3="-2.046552"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.360938"
                              y3="4.734359"
                              z3="-0.547053"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.686735"
                              y3="-3.228978"
                              z3="-1.324732"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.748321"
                              y3="-1.44932"
                              z3="-1.395095"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.285641"
                              y3="-3.161431"
                              z3="1.130837"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.749632"
                              y3="-1.297009"
                              z3="1.716587"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.235733"
                              y3="-0.400046"
                              z3="0.185288"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.18139"
                              y3="0.919976"
                              z3="0.133359"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.314996"
                              y3="4.089475"
                              z3="-0.488764"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.912857"
                              y3="-1.0981"
                              z3="1.294118"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.903763"
                              y3="-2.764116"
                              z3="0.380432"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.89946"
                              y3="-1.284829"
                              z3="-0.848403"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.222744"
                              y3="-0.319618"
                              z3="-0.206082"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.117653"
                              y3="-2.332243"
                              z3="-0.435891"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.879222"
                              y3="-0.61582"
                              z3="-1.622804"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.257281"
                              y3="2.073769"
                              z3="1.782832"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.067738"
                              y3="-0.11441"
                              z3="-0.281584"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.362356"
                              y3="1.536307"
                              z3="0.333018"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578272"
                              y3="0.775576"
                              z3="0.036318"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.954991"
                              y3="-0.967022"
                              z3="-0.767868"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.095566"
                              y3="-1.380605"
                              z3="0.334827"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377913"
                              y3="1.5410"
                              z3="-0.077558"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.882533"
                              y3="-0.643419"
                              z3="0.197725"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.744152"
                              y3="-0.297447"
                              z3="-0.842056"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.120785"
                              y3="-1.289811"
                              z3="1.855586"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.437923"
                              y3="-2.652113"
                              z3="-0.16151"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.032382"
                              y3="1.682955"
                              z3="-0.085299"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148423"
                              y3="0.935676"
                              z3="0.01863"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.497411"
                              y3="1.154216"
                              z3="1.041619"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.699531"
                              y3="0.348082"
                              z3="1.075629"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.530279"
                              y3="-1.2082"
                              z3="-0.184476"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.450668"
                              y3="2.912631"
                              z3="-0.279866"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283269"
                              y3="0.957373"
                              z3="0.031417"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.948303"
                              y3="3.074134"
                              z3="-0.289454"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.127843"
                              y3="-2.072945"
                              z3="-1.718376"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.298683"
                              y3="3.668337"
                              z3="-0.382591"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.168852"
                              y3="-1.45947"
                              z3="0.258139"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.552498"
                              y3="-2.309157"
                              z3="-0.760787"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.358027"
                              y3="-2.286925"
                              z3="0.493265"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.149415"
                              y3="-1.277443"
                              z3="0.817519"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.719655"
                              y3="-2.110101"
                              z3="2.249722"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.10767"
                              y3="-1.388225"
                              z3="2.242767"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.553422"
                              y3="-0.355762"
                              z3="2.211295"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.983317"
                              y3="-3.519142"
                              z3="0.201744"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.414991"
                              y3="-2.682053"
                              z3="-1.249028"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.416959"
                              y3="-2.696056"
                              z3="0.212959"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.088135"
                              y3="-0.130052"
                              z3="0.171036"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.433572"
                              y3="0.587645"
                              z3="1.826022"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.414355"
                              y3="3.396345"
                              z3="-0.355005"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.835128"
                              y3="-3.018624"
                              z3="-1.266479"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.49128"
                              y3="-1.873858"
                              z3="-2.572223"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.159443"
                              y3="-2.125119"
                              z3="-2.045098"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.361035"
                              y3="4.734238"
                              z3="-0.548123"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.687035"
                              y3="-3.227606"
                              z3="-1.326103"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.748849"
                              y3="-1.44789"
                              z3="-1.394778"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.285823"
                              y3="-3.162637"
                              z3="1.129444"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.749411"
                              y3="-1.298623"
                              z3="1.717583"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.235612"
                              y3="-0.400013"
                              z3="0.187227"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.18143"
                              y3="0.920244"
                              z3="0.134651"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.315671"
                              y3="4.088428"
                              z3="-0.490094"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.913343"
                              y3="-1.096304"
                              z3="1.29531"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.904315"
                              y3="-2.763108"
                              z3="0.383036"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.899994"
                              y3="-1.284856"
                              z3="-0.847039"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.222611"
                              y3="-0.320027"
                              z3="-0.206508"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.118715"
                              y3="-2.331142"
                              z3="-0.43735"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.879421"
                              y3="-0.617176"
                              z3="-1.621462"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.257641"
                              y3="2.075636"
                              z3="1.781618"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.067921"
                              y3="-0.113591"
                              z3="-0.280471"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.361915"
                              y3="1.5354"
                              z3="0.335027"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578504"
                              y3="0.776006"
                              z3="0.036183"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.955478"
                              y3="-0.966979"
                              z3="-0.766801"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.09575"
                              y3="-1.381315"
                              z3="0.333184"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377948"
                              y3="1.541046"
                              z3="-0.078036"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.88304"
                              y3="-0.642608"
                              z3="0.19853"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.744462"
                              y3="-0.297801"
                              z3="-0.841245"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.120326"
                              y3="-1.292633"
                              z3="1.854088"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.438894"
                              y3="-2.652431"
                              z3="-0.165229"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.032345"
                              y3="1.682509"
                              z3="-0.085461"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148583"
                              y3="0.935496"
                              z3="0.018616"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.497762"
                              y3="1.155615"
                              z3="1.040977"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.699927"
                              y3="0.349575"
                              z3="1.075632"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.530636"
                              y3="-1.207711"
                              z3="-0.185214"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.450372"
                              y3="2.912575"
                              z3="-0.281108"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283154"
                              y3="0.956814"
                              z3="0.03197"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.948634"
                              y3="3.073576"
                              z3="-0.290355"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.128256"
                              y3="-2.073569"
                              z3="-1.716537"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.298212"
                              y3="3.667976"
                              z3="-0.384067"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.169374"
                              y3="-1.458568"
                              z3="0.259632"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.553977"
                              y3="-2.307225"
                              z3="-0.760646"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.358039"
                              y3="-2.28617"
                              z3="0.494349"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.148308"
                              y3="-1.276557"
                              z3="0.820922"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.720054"
                              y3="-2.112712"
                              z3="2.247363"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.107193"
                              y3="-1.392805"
                              z3="2.240753"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.551672"
                              y3="-0.358522"
                              z3="2.211194"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.984319"
                              y3="-3.519757"
                              z3="0.197255"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.416673"
                              y3="-2.680951"
                              z3="-1.252799"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.417693"
                              y3="-2.697156"
                              z3="0.208486"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.088496"
                              y3="-0.13016"
                              z3="0.171571"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.433881"
                              y3="0.589838"
                              z3="1.825879"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.413917"
                              y3="3.396483"
                              z3="-0.356667"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.834198"
                              y3="-3.018732"
                              z3="-1.264424"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.49277"
                              y3="-1.874399"
                              z3="-2.57117"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.160124"
                              y3="-2.126882"
                              z3="-2.042179"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.360309"
                              y3="4.733788"
                              z3="-0.55024"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.689343"
                              y3="-3.225018"
                              z3="-1.326816"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.750713"
                              y3="-1.445205"
                              z3="-1.393479"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.285736"
                              y3="-3.162818"
                              z3="1.129212"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.747258"
                              y3="-1.298513"
                              z3="1.721659"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.23462"
                              y3="-0.398215"
                              z3="0.191922"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.181464"
                              y3="0.919401"
                              z3="0.136344"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-2.316318"
                              y3="4.087234"
                              z3="-0.491867"/>
                        <atom elementType="F"
                              id="a2"
                              x3="6.913939"
                              y3="-1.09446"
                              z3="1.296524"/>
                        <atom elementType="F"
                              id="a3"
                              x3="5.905135"
                              y3="-2.761961"
                              z3="0.385247"/>
                        <atom elementType="F"
                              id="a4"
                              x3="6.900651"
                              y3="-1.284342"
                              z3="-0.845717"/>
                        <atom elementType="O"
                              id="a5"
                              x3="-2.222688"
                              y3="-0.320384"
                              z3="-0.207038"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.1199"
                              y3="-2.329876"
                              z3="-0.438649"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.87965"
                              y3="-0.618712"
                              z3="-1.619998"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.257833"
                              y3="2.077398"
                              z3="1.780558"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-5.068089"
                              y3="-0.112604"
                              z3="-0.278808"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-3.361522"
                              y3="1.534698"
                              z3="0.336943"/>
                        <atom elementType="N"
                              id="a11"
                              x3="2.578645"
                              y3="0.776238"
                              z3="0.036249"/>
                        <atom elementType="N"
                              id="a12"
                              x3="3.956001"
                              y3="-0.966996"
                              z3="-0.765577"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.095949"
                              y3="-1.381996"
                              z3="0.331635"/>
                        <atom elementType="C"
                              id="a14"
                              x3="1.377921"
                              y3="1.540938"
                              z3="-0.07845"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.883594"
                              y3="-0.641749"
                              z3="0.19942"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.744694"
                              y3="-0.298389"
                              z3="-0.840169"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.119455"
                              y3="-1.295503"
                              z3="1.852697"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.440044"
                              y3="-2.652727"
                              z3="-0.169075"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.032358"
                              y3="1.682002"
                              z3="-0.085743"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.148652"
                              y3="0.93522"
                              z3="0.018666"/>
                        <atom elementType="C"
                              id="a21"
                              x3="3.498018"
                              y3="1.156891"
                              z3="1.040538"/>
                        <atom elementType="C"
                              id="a22"
                              x3="4.700302"
                              y3="0.351045"
                              z3="1.075786"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-4.531153"
                              y3="-1.207118"
                              z3="-0.185372"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.450078"
                              y3="2.912339"
                              z3="-0.282482"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.283159"
                              y3="0.95632"
                              z3="0.032366"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-0.948939"
                              y3="3.072911"
                              z3="-0.291528"/>
                        <atom elementType="C"
                              id="a27"
                              x3="4.128823"
                              y3="-2.074182"
                              z3="-1.714599"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.297775"
                              y3="3.667473"
                              z3="-0.385853"/>
                        <atom elementType="C"
                              id="a29"
                              x3="6.170044"
                              y3="-1.457466"
                              z3="0.261054"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-6.555504"
                              y3="-2.305012"
                              z3="-0.760579"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-7.358282"
                              y3="-2.285516"
                              z3="0.495246"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-8.147452"
                              y3="-1.275862"
                              z3="0.824351"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.719873"
                              y3="-2.115432"
                              z3="2.245231"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.10618"
                              y3="-1.397391"
                              z3="2.238528"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.549462"
                              y3="-0.361377"
                              z3="2.21138"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.985356"
                              y3="-3.520348"
                              z3="0.192869"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.418927"
                              y3="-2.679862"
                              z3="-1.256702"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.418467"
                              y3="-2.698213"
                              z3="0.203516"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.088722"
                              y3="-0.130341"
                              z3="0.172336"/>
                        <atom elementType="H"
                              id="a40"
                              x3="5.434197"
                              y3="0.59205"
                              z3="1.825854"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.413516"
                              y3="3.396384"
                              z3="-0.358491"/>
                        <atom elementType="H"
                              id="a42"
                              x3="3.833394"
                              y3="-3.01887"
                              z3="-1.262368"/>
                        <atom elementType="H"
                              id="a43"
                              x3="3.494494"
                              y3="-1.874903"
                              z3="-2.570072"/>
                        <atom elementType="H"
                              id="a44"
                              x3="5.160994"
                              y3="-2.128591"
                              z3="-2.039063"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.359669"
                              y3="4.733175"
                              z3="-0.552815"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-6.691649"
                              y3="-3.221959"
                              z3="-1.327926"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.752511"
                              y3="-1.442019"
                              z3="-1.391992"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-7.285973"
                              y3="-3.163293"
                              z3="1.128542"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-8.745461"
                              y3="-1.298879"
                              z3="1.725687"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-8.233784"
                              y3="-0.396408"
                              z3="0.196911"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-4.181589"
                              y3="0.918973"
                              z3="0.138114"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a26" order="S"/>
                        <bond atomRefs2="a2 a29" order="S"/>
                        <bond atomRefs2="a3 a29" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a9 a23" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a51" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a14 a24" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a15 a29" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a33" order="S"/>
                        <bond atomRefs2="a17 a35" order="S"/>
                        <bond atomRefs2="a17 a34" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a36" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a27 a42" order="S"/>
                        <bond atomRefs2="a27 a43" order="S"/>
                        <bond atomRefs2="a27 a44" order="S"/>
                        <bond atomRefs2="a28 a45" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a30 a47" order="S"/>
                        <bond atomRefs2="a30 a46" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a50" order="S"/>
                        <bond atomRefs2="a32 a49" order="S"/>
                     </bondArray>
                     <formula concise="C20H19ClF3N2O6">
                        <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">456.67200959999974</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171977521534</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171971145646</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171767594539</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171339282926</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171539097833</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.171966848852</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172008027339</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172014308914</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172014932033</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172015888286</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172015997598</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172016062890</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172016093920</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">0.489557 0.247424 0.223817 0.222976 0.383825 0.360983 0.106013 0.135595 0.245260 0.445106 0.293391 0.286739 -0.206713 -0.105678 -0.120214 -0.426031 0.049430 0.042977 -0.106635 0.071737 -0.368608 -0.001394 -0.396805 0.076628 -0.296647 -0.349687 0.033928 -0.004890 -0.653259 -0.028815 -0.054767 0.069470 0.040635 0.033394 0.026008 0.032689 0.032058 0.028324 0.035020 0.038944 0.047388 0.017083 0.021892 0.014987 0.037086 0.030800 0.027636 0.020425 0.016184 0.013604 -0.178869</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">16.9809 9.1413 9.1522 9.1506 8.2437 8.2177 8.3917 8.3374 8.3473 8.2443 7.1236 7.1259 5.8520 5.8876 6.0246 5.6427 6.2690 6.2238 5.9620 6.0511 5.7190 6.1497 5.6248 6.0861 5.5438 6.0091 6.1993 6.0806 5.4559 5.9505 6.2129 6.1487 0.8696 0.8767 0.8742 0.8866 0.8720 0.8895 0.8822 0.8560 0.8533 0.8715 0.8733 0.8663 0.8623 0.8676 0.8802 0.8654 0.8722 0.8943 0.7368</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">0.0191 -0.1413 -0.1522 -0.1506 -0.2437 -0.2177 -0.3917 -0.3374 -0.3473 -0.2443 -0.1236 -0.1259 0.1480 0.1124 -0.0246 0.3573 -0.2690 -0.2238 0.0380 -0.0511 0.2810 -0.1497 0.3752 -0.0861 0.4562 -0.0091 -0.1993 -0.0806 0.5441 0.0495 -0.2129 -0.1487 0.1304 0.1233 0.1258 0.1134 0.1280 0.1105 0.1178 0.1440 0.1467 0.1285 0.1267 0.1337 0.1377 0.1324 0.1198 0.1346 0.1278 0.1057 0.2632</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.3427 1.1761 1.1614 1.1616 2.2203 2.2514 2.1169 2.1700 2.1639 2.3202 3.1608 3.3259 3.9428 3.8869 3.9857 4.2495 3.9248 3.9137 3.6319 4.0877 4.2583 3.8355 4.1648 4.0937 4.0586 4.1450 3.8547 3.9862 4.4045 3.8157 3.8372 3.9488 1.0074 1.0027 1.0130 1.0113 1.0104 1.0067 1.0329 1.0215 1.0067 0.9906 1.0117 1.0082 1.0111 0.9950 1.0092 1.0076 1.0058 1.0137 1.0994</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.3427 1.1761 1.1614 1.1616 2.2203 2.2514 2.1169 2.1700 2.1639 2.3202 3.1608 3.3259 3.9428 3.8869 3.9857 4.2495 3.9248 3.9137 3.6319 4.0877 4.2583 3.8355 4.1648 4.0937 4.0586 4.1450 3.8547 3.9862 4.4045 3.8157 3.8372 3.9488 1.0074 1.0027 1.0130 1.0113 1.0104 1.0067 1.0329 1.0215 1.0067 0.9906 1.0117 1.0082 1.0111 0.9950 1.0092 1.0076 1.0058 1.0137 1.0994</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-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 -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="53">1.2467 1.1592 1.1235 1.1224 0.7529 1.3332 1.3445 0.8028 1.9493 1.9992 1.7548 0.2933 1.4697 0.7370 0.8322 1.1323 1.0616 1.1925 1.1486 0.8876 1.0026 0.9991 0.9616 1.5172 1.4146 1.6555 0.9875 0.9675 0.9818 0.9560 0.9665 0.9785 0.9766 1.3463 1.0647 1.2592 0.9216 1.1139 0.9684 1.4629 0.9373 1.4346 0.9769 0.9708 0.9721 0.9582 0.9576 0.9808 0.9994 1.8876 0.9771 0.9847 0.9994</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 25 1 28 2 28 3 28 4 12 4 24 5 22 5 29 6 15 7 20 8 22 8 50 9 24 9 50 10 13 10 15 10 20 11 14 11 15 11 26 12 16 12 17 12 22 13 19 13 23 14 21 14 28 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 24 18 25 19 38 20 21 21 39 23 27 23 40 25 27 26 41 26 42 26 43 27 44 29 30 29 45 29 46 30 31 30 47 31 48 31 49</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="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">0.019124 -0.141311 -0.152235 -0.150591 -0.243735 -0.217680 -0.391735 -0.337373 -0.347341 -0.244255 -0.123602 -0.125914 0.147996 0.112389 -0.024625 0.357318 -0.268994 -0.223805 0.038038 -0.051106 0.280959 -0.149725 0.375239 -0.086097 0.456223 -0.009129 -0.199349 -0.080585 0.544083 0.049473 -0.212892 -0.148748 0.130388 0.123272 0.125759 0.113434 0.128008 0.110479 0.117798 0.144023 0.146677 0.128484 0.126718 0.133743 0.137705 0.132374 0.119765 0.134574 0.127806 0.105738 0.263243</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
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         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.316298"
                        y3="4.087241"
                        z3="-0.492131"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.9138"
                        y3="-1.094675"
                        z3="1.296629"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.904895"
                        y3="-2.7621"
                        z3="0.38534"/>
                  <atom elementType="F"
                        id="a4"
                        x3="6.900572"
                        y3="-1.28457"
                        z3="-0.845608"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.222701"
                        y3="-0.320252"
                        z3="-0.207014"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.119836"
                        y3="-2.329784"
                        z3="-0.438658"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.879541"
                        y3="-0.618742"
                        z3="-1.619872"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.257857"
                        y3="2.0774"
                        z3="1.780593"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.068112"
                        y3="-0.112511"
                        z3="-0.278604"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.361478"
                        y3="1.534816"
                        z3="0.337042"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.578665"
                        y3="0.776301"
                        z3="0.036247"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.955945"
                        y3="-0.96699"
                        z3="-0.765576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.095906"
                        y3="-1.381881"
                        z3="0.331637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.377948"
                        y3="1.541012"
                        z3="-0.078435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.88353"
                        y3="-0.641806"
                        z3="0.19944"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.74469"
                        y3="-0.298277"
                        z3="-0.84022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.119356"
                        y3="-1.295449"
                        z3="1.852711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.439997"
                        y3="-2.652599"
                        z3="-0.169112"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.032322"
                        y3="1.682084"
                        z3="-0.085744"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.148681"
                        y3="0.935303"
                        z3="0.018724"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.498071"
                        y3="1.156937"
                        z3="1.040532"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.700291"
                        y3="0.351008"
                        z3="1.075801"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.531147"
                        y3="-1.20701"
                        z3="-0.185279"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.450115"
                        y3="2.912399"
                        z3="-0.282568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.283127"
                        y3="0.95643"
                        z3="0.032431"/>
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                        id="a26"
                        x3="-0.948888"
                        y3="3.072965"
                        z3="-0.29167"/>
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                        id="a27"
                        x3="4.128684"
                        y3="-2.074167"
                        z3="-1.714623"/>
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                        id="a28"
                        x3="0.297816"
                        y3="3.667535"
                        z3="-0.386025"/>
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                        id="a29"
                        x3="6.169912"
                        y3="-1.457628"
                        z3="0.261138"/>
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                        id="a30"
                        x3="-6.55542"
                        y3="-2.304985"
                        z3="-0.760628"/>
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                        id="a31"
                        x3="-7.358236"
                        y3="-2.285731"
                        z3="0.495179"/>
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                        id="a32"
                        x3="-8.14754"
                        y3="-1.276218"
                        z3="0.824389"/>
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                        id="a33"
                        x3="-3.719722"
                        y3="-2.11542"
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                  <atom elementType="H"
                        id="a34"
                        x3="-2.106057"
                        y3="-1.397309"
                        z3="2.238487"/>
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                        id="a35"
                        x3="-3.549384"
                        y3="-0.361352"
                        z3="2.211445"/>
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                        id="a36"
                        x3="-2.985217"
                        y3="-3.520229"
                        z3="0.192951"/>
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                        id="a37"
                        x3="-2.419012"
                        y3="-2.679791"
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                        id="a38"
                        x3="-1.418371"
                        y3="-2.698011"
                        z3="0.203355"/>
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                        id="a39"
                        x3="0.088752"
                        y3="-0.130247"
                        z3="0.172475"/>
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                        id="a40"
                        x3="5.434177"
                        y3="0.591925"
                        z3="1.825905"/>
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                        id="a41"
                        x3="2.413558"
                        y3="3.396425"
                        z3="-0.35862"/>
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                        id="a42"
                        x3="3.832826"
                        y3="-3.018793"
                        z3="-1.262543"/>
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                        id="a43"
                        x3="3.494656"
                        y3="-1.874643"
                        z3="-2.570265"/>
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                        id="a44"
                        x3="5.160922"
                        y3="-2.128882"
                        z3="-2.038811"/>
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                        id="a45"
                        x3="0.359724"
                        y3="4.733219"
                        z3="-0.553087"/>
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                        id="a46"
                        x3="-6.691486"
                        y3="-3.221861"
                        z3="-1.328107"/>
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                        id="a47"
                        x3="-6.752484"
                        y3="-1.441916"
                        z3="-1.391919"/>
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                        id="a48"
                        x3="-7.285835"
                        y3="-3.163573"
                        z3="1.128373"/>
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                        id="a49"
                        x3="-8.745556"
                        y3="-1.299431"
                        z3="1.725716"/>
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                        id="a50"
                        x3="-8.233987"
                        y3="-0.396703"
                        z3="0.197049"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.181459"
                        y3="0.919087"
                        z3="0.138351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
               </bondArray>
               <formula concise="C20H19ClF3N2O6">
                  <atomArray count="20 19 1 3 2 6" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.67200959999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H19ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10,28H,1,8H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,29.1,30.1/rA:51ClFFFOOO1O1O1ONNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;s10;/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">-2094.14478036</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3487.59687813</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5581.74165849</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9784.63274112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4202.89108263</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4181.25853105</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2087.11375069</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00336878</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">122.000006668873</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">122.000006668873</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">244.000013337745</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-168.912980848487</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1269">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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64.1002 64.2194 64.3363 64.5123 64.8196 65.0049 65.2731 65.6693 65.7775 65.9944 66.2970 66.3742 66.5667 66.8642 67.0430 67.3192 67.4665 67.6566 67.8092 68.0430 68.4397 68.6928 68.8153 68.9292 69.3311 69.5187 69.6610 69.7985 70.0304 70.1982 70.3617 70.4539 70.7610 71.1983 71.3369 71.5077 71.5933 71.8184 72.0937 72.2319 72.3164 72.4592 72.6084 72.9891 73.1527 73.2864 73.4622 73.5865 73.8379 73.9444 74.1746 74.2682 74.3772 74.6811 74.7654 74.8949 75.0029 75.1466 75.2523 75.4661 75.5983 75.6754 75.7621 75.9420 76.0777 76.3626 76.3960 76.5313 76.6115 76.6976 76.8337 77.0258 77.1280 77.2054 77.3552 77.4025 77.4569 77.6367 77.7969 77.9988 78.2066 78.2303 78.3153 78.5174 78.5385 78.6934 78.7522 78.7748 79.1144 79.2738 79.3071 79.4495 79.5594 79.7091 79.7967 79.9800 80.0291 80.2090 80.2660 80.4056 80.5692 80.7635 80.8647 80.9096 80.9728 81.0044 81.2372 81.3621 81.5153 81.7129 82.0224 82.1402 82.1676 82.2400 82.3921 82.5645 82.5990 82.8025 83.0111 83.1864 83.2373 83.5105 83.5760 83.6856 83.7093 83.8583 84.0881 84.1392 84.1988 84.2640 84.5460 84.6542 84.8362 84.8561 85.0332 85.1615 85.3599 85.4087 85.5062 85.6553 85.7792 85.9455 86.0158 86.1066 86.1566 86.4233 86.5696 86.6604 86.7645 86.8782 87.0157 87.3357 87.3489 87.4653 87.5123 87.6071 87.6847 87.7053 87.8373 87.8973 88.2093 88.2264 88.5397 88.6838 88.7861 88.8779 88.9288 89.1694 89.1730 89.3118 89.4311 89.6736 89.7680 89.8789 89.9392 90.1765 90.2814 90.3801 90.5785 90.6899 90.8572 90.9089 91.0136 91.1608 91.2123 91.3959 91.5624 91.6083 91.7926 91.8126 91.8958 92.0999 92.1865 92.3387 92.5186 92.6242 92.7901 92.8825 93.0500 93.2435 93.3105 93.3344 93.5162 93.5814 93.6931 93.7499 93.9739 94.0494 94.2397 94.4088 94.7150 94.8343 94.8562 94.9841 95.1546 95.5072 95.5605 95.7729 95.7951 96.0019 96.3123 96.4152 96.5396 96.5909 96.6795 96.7945 97.0287 97.2509 97.3253 97.4068 97.4879 97.6565 97.7662 97.8702 98.1446 98.2001 98.5111 98.6783 99.0336 99.0810 99.3586 99.4321 99.6298 99.7232 99.8748 100.0888 100.2447 100.4786 100.6180 100.7606 101.0209 101.1379 101.2639 101.4947 101.5868 101.8216 101.9065 102.0251 102.0316 102.1104 102.1746 102.2735 102.3736 102.5271 102.6660 103.1165 103.2396 103.2611 103.3829 103.3965 103.6983 104.0099 104.2651 104.3175 104.6105 104.7020 104.8360 105.0783 105.1833 105.3916 105.5288 105.9237 106.1736 106.4638 106.5849 106.7490 106.9684 107.1162 107.1827 107.3243 107.5211 107.6199 107.6904 107.8586 108.0061 108.1329 108.2432 108.2944 108.6735 108.7930 109.0253 109.1182 109.1772 109.3676 109.4799 109.8227 109.8455 109.9536 110.0662 110.1904 110.4084 110.6490 110.6948 110.9096 111.0477 111.2702 111.5102 111.5313 111.6011 111.8127 111.8719 112.1145 112.1584 112.2795 112.3754 112.4197 112.7642 112.8928 113.0857 113.2722 113.4154 113.5328 113.5649 113.7911 113.8749 113.9535 114.0739 114.4109 114.5723 114.7823 114.9012 115.0211 115.2055 115.2691 115.3676 115.6793 115.7739 115.9937 116.1863 116.3554 116.6274 116.7256 116.9504 117.0375 117.2820 117.4522 117.8530 117.9552 118.0678 118.3434 118.6126 118.6373 118.7888 118.9813 119.3579 119.4709 119.7153 119.8626 120.2456 120.6001 121.0994 121.2556 121.7294 121.8967 122.1813 122.6394 122.8020 122.8343 122.9966 123.2351 123.6007 123.7828 124.0120 124.2838 124.4424 124.8962 125.0549 125.1551 125.5663 125.9550 126.0335 126.2809 126.3927 126.4178 126.6068 126.7543 126.8542 127.2259 127.6272 127.8294 127.9978 128.3738 128.4307 129.0939 129.3022 129.5165 129.6562 129.9429 130.4282 130.4605 130.5772 130.9387 131.2268 131.4493 131.4886 131.9934 132.4737 132.6723 132.7666 132.9655 133.3809 133.4083 133.9184 133.9897 134.1570 134.3850 134.5838 135.0945 135.4094 135.5374 135.6064 136.1771 136.3253 136.6907 137.4252 137.9109 138.0621 138.4094 138.6457 138.6771 139.1064 139.4488 139.9444 140.1709 140.2990 140.4395 140.5990 140.7080 141.1130 141.3994 141.5669 141.6599 141.8118 141.9142 142.2518 142.3780 142.4644 142.7284 142.8472 143.0625 143.1966 143.5713 143.8664 144.1467 144.2295 144.3958 144.6825 144.8487 145.1240 145.1653 145.4760 145.7845 145.9037 145.9431 146.3834 146.4375 146.7267 146.9667 147.0294 147.0837 147.2247 147.2949 147.5096 147.5774 148.2354 148.5039 148.6736 148.7735 148.8903 149.2805 149.4445 149.8066 150.1127 150.3301 150.4401 150.5309 150.7599 151.2002 151.7804 151.9769 152.6973 152.7915 152.8357 153.0163 153.4279 153.6542 153.8033 153.8563 153.9974 154.2089 154.4256 154.9934 155.3361 155.3847 155.7278 156.1425 156.7515 157.8290 158.0806 158.2110 159.2393 160.0706 160.8038 161.5767 162.3930 163.2542 163.4104 163.6834 164.1170 164.7198 165.2360 166.1660 166.9398 166.9793 167.5398 167.8831 168.8085 169.8175 169.8492 170.5727 171.7309 172.4434 172.6853 173.8914 174.8999 175.1330 175.5709 175.9181 177.0088 177.7136 178.6983 179.4748 180.4276 180.8326 181.2617 181.9487 182.7095 182.9961 183.4376 184.8925 185.0420 185.3204 185.5988 186.0157 186.0552 186.1309 186.2548 186.3412 186.4439 186.5207 186.7988 186.8942 187.1163 187.6151 188.3330 189.3594 189.6792 189.8460 190.0268 190.7355 190.7612 191.8292 192.0186 192.9782 193.7398 193.9252 194.3557 194.4660 195.4085 195.6102 197.6776 198.7460 199.6653 200.1403 200.8529 201.1495 202.3885 202.5237 203.8452 204.8167 204.9343 206.6898 207.6944 213.4426 219.1011 220.6851 220.9909 224.8092 225.3980 226.4666 226.6676 227.3691 230.0580 231.0480 232.9611 236.9010 238.5945 239.5158 242.0011 243.5698 244.8179 245.0519 247.7528 248.8585 292.1093 295.4478 310.3924 612.3068 617.3931 620.4886 622.9049 623.7362 623.9663 628.8998 631.1273 631.9195 633.8427 634.8788 638.9801 639.3995 641.1128 642.8536 643.8382 644.3479 646.6521 647.5045 650.2703 713.7561 899.9231 904.0268 1195.3117 1197.3559 1197.9210 1203.6452 1205.8752 1211.1321 1556.5538 1557.5951 1563.0648</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="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">0.019111 -0.141393 -0.152347 -0.150986 -0.242629 -0.217723 -0.394143 -0.337782 -0.346855 -0.246364 -0.122170 -0.126175 0.150154 0.111175 -0.025337 0.359154 -0.268800 -0.223400 0.035164 -0.049176 0.282779 -0.150118 0.373825 -0.084668 0.456785 -0.008685 -0.198695 -0.083643 0.543978 0.049427 -0.213794 -0.148223 0.130268 0.123338 0.125754 0.113478 0.127940 0.110781 0.117522 0.144539 0.146775 0.128347 0.126475 0.133489 0.137493 0.132960 0.120089 0.134911 0.127928 0.105718 0.263752</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">0.492183 0.245943 0.222291 0.221452 0.382770 0.360187 0.104950 0.135654 0.247502 0.442543 0.293455 0.286815 -0.205731 -0.104750 -0.120921 -0.425474 0.049076 0.042854 -0.106954 0.070688 -0.367912 -0.000602 -0.394792 0.075540 -0.296524 -0.353217 0.033673 -0.005355 -0.649047 -0.028162 -0.055123 0.069172 0.040807 0.033615 0.026195 0.032777 0.032273 0.028638 0.035322 0.039392 0.047543 0.017272 0.021977 0.014829 0.037287 0.030868 0.027817 0.020720 0.016357 0.013813 -0.179687</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">16.9809 9.1414 9.1523 9.1510 8.2426 8.2177 8.3941 8.3378 8.3469 8.2464 7.1222 7.1262 5.8498 5.8888 6.0253 5.6408 6.2688 6.2234 5.9648 6.0492 5.7172 6.1501 5.6262 6.0847 5.5432 6.0087 6.1987 6.0836 5.4560 5.9506 6.2138 6.1482 0.8697 0.8767 0.8742 0.8865 0.8721 0.8892 0.8825 0.8555 0.8532 0.8717 0.8735 0.8665 0.8625 0.8670 0.8799 0.8651 0.8721 0.8943 0.7362</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">0.0191 -0.1414 -0.1523 -0.1510 -0.2426 -0.2177 -0.3941 -0.3378 -0.3469 -0.2464 -0.1222 -0.1262 0.1502 0.1112 -0.0253 0.3592 -0.2688 -0.2234 0.0352 -0.0492 0.2828 -0.1501 0.3738 -0.0847 0.4568 -0.0087 -0.1987 -0.0836 0.5440 0.0494 -0.2138 -0.1482 0.1303 0.1233 0.1258 0.1135 0.1279 0.1108 0.1175 0.1445 0.1468 0.1283 0.1265 0.1335 0.1375 0.1330 0.1201 0.1349 0.1279 0.1057 0.2638</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.3436 1.1761 1.1614 1.1611 2.2228 2.2519 2.1134 2.1687 2.1643 2.3167 3.1678 3.3273 3.9417 3.8869 3.9848 4.2476 3.9246 3.9137 3.6358 4.0828 4.2563 3.8369 4.1642 4.0898 4.0567 4.1451 3.8556 3.9903 4.4031 3.8141 3.8365 3.9480 1.0073 1.0028 1.0130 1.0111 1.0104 1.0067 1.0337 1.0212 1.0069 0.9906 1.0111 1.0088 1.0113 0.9952 1.0092 1.0075 1.0057 1.0138 1.0991</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.3436 1.1761 1.1614 1.1611 2.2228 2.2519 2.1134 2.1687 2.1643 2.3167 3.1678 3.3273 3.9417 3.8869 3.9848 4.2476 3.9246 3.9137 3.6358 4.0828 4.2563 3.8369 4.1642 4.0898 4.0567 4.1451 3.8556 3.9903 4.4031 3.8141 3.8365 3.9480 1.0073 1.0028 1.0130 1.0111 1.0104 1.0067 1.0337 1.0212 1.0069 0.9906 1.0111 1.0088 1.0113 0.9952 1.0092 1.0075 1.0057 1.0138 1.0991</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">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 -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="53">1.2471 1.1589 1.1229 1.1211 0.7523 1.3341 1.3447 0.8027 1.9451 1.9975 1.7513 0.2973 1.4698 0.7326 0.8383 1.1323 1.0632 1.1909 1.1505 0.8883 1.0025 0.9991 0.9620 1.5145 1.4132 1.6573 0.9878 0.9671 0.9822 0.9557 0.9661 0.9783 0.9770 1.3490 1.0619 1.2606 0.9210 1.1127 0.9679 1.4644 0.9374 1.4346 0.9769 0.9708 0.9720 0.9584 0.9564 0.9808 0.9996 1.8877 0.9769 0.9847 0.9993</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 25 1 28 2 28 3 28 4 12 4 24 5 22 5 29 6 15 7 20 8 22 8 50 9 24 9 50 10 13 10 15 10 20 11 14 11 15 11 26 12 16 12 17 12 22 13 19 13 23 14 21 14 28 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 24 18 25 19 38 20 21 21 39 23 27 23 40 25 27 26 41 26 42 26 43 27 44 29 30 29 45 29 46 30 31 30 47 31 48 31 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027168845</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2094.172016184983</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-51.87123 47.65214 -4.21909 -19.91437 18.18363 -1.73074 1.32962 -1.44802 -0.11840</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.56182</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.59523</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">475.83</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2094.17201618</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.38068963</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02750721</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">-2093.76098680</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03033976</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.38068963</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.41102939</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2093.76098680</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2093.76004259</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2093.76004259</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08924471</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2093.84928730</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.32272889</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
