<?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 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="31">1 1 1 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.189883"
                        y3="3.945953"
                        z3="-0.261953"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.171457"
                        y3="-0.049285"
                        z3="-1.847198"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.216912"
                        y3="-2.396236"
                        z3="-1.224936"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-5.370434"
                        y3="-1.561973"
                        z3="-0.090158"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.469915"
                        y3="1.534798"
                        z3="0.543281"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.848437"
                        y3="0.653359"
                        z3="-0.281521"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.688229"
                        y3="-1.064571"
                        z3="0.334616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.538943"
                        y3="1.103093"
                        z3="-0.123035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.795696"
                        y3="0.003994"
                        z3="0.271799"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.160948"
                        y3="1.313398"
                        z3="0.342497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.436985"
                        y3="0.07716"
                        z3="0.519664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.956024"
                        y3="2.347643"
                        z3="-0.294425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.601294"
                        y3="2.438767"
                        z3="-0.058962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.913788"
                        y3="-0.65034"
                        z3="-0.003013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.315036"
                        y3="0.475408"
                        z3="0.794583"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.749018"
                        y3="-0.335168"
                        z3="-0.253079"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.771785"
                        y3="0.290523"
                        z3="2.084067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.651668"
                        y3="-1.359438"
                        z3="0.026867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.675147"
                        y3="-0.726596"
                        z3="2.343747"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.111142"
                        y3="-1.550344"
                        z3="1.322357"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.789393"
                        y3="-3.204626"
                        z3="0.371295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.143887"
                        y3="-0.78113"
                        z3="0.82318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.516965"
                        y3="3.217426"
                        z3="-0.602585"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.635943"
                        y3="1.210909"
                        z3="-0.56712"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.425824"
                        y3="0.955456"
                        z3="2.862637"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.046789"
                        y3="-0.874956"
                        z3="3.347565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.817961"
                        y3="-2.344141"
                        z3="1.515067"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.406401"
                        y3="-3.215907"
                        z3="1.389557"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.064085"
                        y3="-3.582015"
                        z3="-0.346459"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.676479"
                        y3="-3.832987"
                        z3="0.329114"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.456309"
                        y3="-2.009152"
                        z3="0.586975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <formula concise="C14H10Cl3N2OS">
                  <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.5865999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/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">1147</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">TRICLABENDAZOLE_1</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">835</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2146.9074205814 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">6.261e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.113 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">0.508 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.624 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">1147</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">TRICLABENDAZOLE_1</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">835</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2148.7686493324 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">6.267e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.119 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">0.170 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.292 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.190197"
                              y3="3.942029"
                              z3="-0.25967"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.157716"
                              y3="-0.053137"
                              z3="-1.837459"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.210111"
                              y3="-2.392433"
                              z3="-1.226759"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.372112"
                              y3="-1.56166"
                              z3="-0.093714"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.469348"
                              y3="1.535176"
                              z3="0.550021"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.84949"
                              y3="0.651305"
                              z3="-0.286644"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.690928"
                              y3="-1.066001"
                              z3="0.334042"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.539042"
                              y3="1.10162"
                              z3="-0.126084"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.796894"
                              y3="0.002978"
                              z3="0.271616"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.16001"
                              y3="1.312461"
                              z3="0.346453"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.437918"
                              y3="0.076251"
                              z3="0.522353"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.954993"
                              y3="2.346328"
                              z3="-0.297567"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.601323"
                              y3="2.437326"
                              z3="-0.05799"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.915556"
                              y3="-0.651554"
                              z3="-0.006057"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.315923"
                              y3="0.47522"
                              z3="0.800144"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.7454"
                              y3="-0.335592"
                              z3="-0.248786"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.779474"
                              y3="0.292013"
                              z3="2.087585"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.650988"
                              y3="-1.35793"
                              z3="0.026717"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.685435"
                              y3="-0.724212"
                              z3="2.343357"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.117466"
                              y3="-1.547851"
                              z3="1.319852"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.794308"
                              y3="-3.203044"
                              z3="0.369215"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.142844"
                              y3="-0.782163"
                              z3="0.828332"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.514727"
                              y3="3.216866"
                              z3="-0.608341"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.63689"
                              y3="1.208336"
                              z3="-0.574413"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.436635"
                              y3="0.958018"
                              z3="2.86763"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.062522"
                              y3="-0.871794"
                              z3="3.346036"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.826614"
                              y3="-2.341379"
                              z3="1.509005"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.411324"
                              y3="-3.214394"
                              z3="1.387645"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.070454"
                              y3="-3.58349"
                              z3="-0.348596"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.6827"
                              y3="-3.829693"
                              z3="0.328249"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.460057"
                              y3="-2.010579"
                              z3="0.588251"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.191615"
                              y3="3.938006"
                              z3="-0.263395"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.168148"
                              y3="-0.038518"
                              z3="-1.837498"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.222858"
                              y3="-2.374906"
                              z3="-1.235189"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.372867"
                              y3="-1.561608"
                              z3="-0.096274"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.468197"
                              y3="1.535104"
                              z3="0.556367"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.849526"
                              y3="0.649109"
                              z3="-0.292798"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.693104"
                              y3="-1.066698"
                              z3="0.3363"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.538718"
                              y3="1.099828"
                              z3="-0.130117"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.798102"
                              y3="0.002353"
                              z3="0.272817"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.158995"
                              y3="1.311229"
                              z3="0.349121"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.439425"
                              y3="0.075951"
                              z3="0.527162"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.953715"
                              y3="2.344249"
                              z3="-0.303304"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.600852"
                              y3="2.435534"
                              z3="-0.060233"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.916377"
                              y3="-0.652645"
                              z3="-0.008311"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.315957"
                              y3="0.47436"
                              z3="0.803102"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.749839"
                              y3="-0.329588"
                              z3="-0.249543"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.777234"
                              y3="0.285686"
                              z3="2.090503"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.657548"
                              y3="-1.351063"
                              z3="0.022381"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.684891"
                              y3="-0.730016"
                              z3="2.342815"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.121244"
                              y3="-1.546993"
                              z3="1.315733"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.799642"
                              y3="-3.200614"
                              z3="0.3750"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.140499"
                              y3="-0.781638"
                              z3="0.837489"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.511905"
                              y3="3.214438"
                              z3="-0.618177"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.636333"
                              y3="1.205099"
                              z3="-0.584143"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.430951"
                              y3="0.94698"
                              z3="2.873193"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.059843"
                              y3="-0.88237"
                              z3="3.345701"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.832002"
                              y3="-2.339943"
                              z3="1.501911"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.422547"
                              y3="-3.209905"
                              z3="1.395709"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.072838"
                              y3="-3.585302"
                              z3="-0.337624"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.688519"
                              y3="-3.826543"
                              z3="0.331564"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.463382"
                              y3="-2.010556"
                              z3="0.594163"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.192121"
                              y3="3.938481"
                              z3="-0.264953"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.15846"
                              y3="-0.03707"
                              z3="-1.833738"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.212291"
                              y3="-2.375896"
                              z3="-1.237552"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.370349"
                              y3="-1.562731"
                              z3="-0.09828"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.467862"
                              y3="1.537411"
                              z3="0.561598"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.847775"
                              y3="0.647962"
                              z3="-0.295958"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.691709"
                              y3="-1.06642"
                              z3="0.338065"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.537343"
                              y3="1.099451"
                              z3="-0.131723"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.797099"
                              y3="0.003077"
                              z3="0.274349"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.159054"
                              y3="1.312789"
                              z3="0.352295"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.438882"
                              y3="0.077637"
                              z3="0.531181"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.952633"
                              y3="2.343943"
                              z3="-0.305893"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.600249"
                              y3="2.436406"
                              z3="-0.060616"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.914412"
                              y3="-0.653312"
                              z3="-0.009356"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.315342"
                              y3="0.475808"
                              z3="0.806195"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.745174"
                              y3="-0.32836"
                              z3="-0.247965"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.779258"
                              y3="0.286197"
                              z3="2.092417"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.652263"
                              y3="-1.351296"
                              z3="0.021413"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.686364"
                              y3="-0.730651"
                              z3="2.3421"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.118976"
                              y3="-1.547876"
                              z3="1.313705"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.797835"
                              y3="-3.201177"
                              z3="0.373749"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.140966"
                              y3="-0.779067"
                              z3="0.843868"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.510424"
                              y3="3.213326"
                              z3="-0.623391"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.634389"
                              y3="1.20295"
                              z3="-0.589601"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.435617"
                              y3="0.947703"
                              z3="2.875974"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.063597"
                              y3="-0.883778"
                              z3="3.343923"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.829013"
                              y3="-2.341857"
                              z3="1.497804"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.419333"
                              y3="-3.210376"
                              z3="1.393944"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.07268"
                              y3="-3.587942"
                              z3="-0.339446"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.687236"
                              y3="-3.826595"
                              z3="0.332404"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.462043"
                              y3="-2.009716"
                              z3="0.597912"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.192869"
                              y3="3.938253"
                              z3="-0.26617"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.156807"
                              y3="-0.0297"
                              z3="-1.832432"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.210478"
                              y3="-2.370623"
                              z3="-1.242586"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.368866"
                              y3="-1.563927"
                              z3="-0.102821"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.466955"
                              y3="1.538522"
                              z3="0.56759"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.846267"
                              y3="0.646726"
                              z3="-0.30078"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.691246"
                              y3="-1.066483"
                              z3="0.338559"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.536372"
                              y3="1.098618"
                              z3="-0.134254"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.796865"
                              y3="0.003101"
                              z3="0.2751"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.158691"
                              y3="1.313266"
                              z3="0.355337"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.439275"
                              y3="0.078301"
                              z3="0.534901"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.951676"
                              y3="2.342984"
                              z3="-0.309006"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.599808"
                              y3="2.436334"
                              z3="-0.061005"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.913242"
                              y3="-0.654127"
                              z3="-0.012162"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.314801"
                              y3="0.476507"
                              z3="0.809076"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.744046"
                              y3="-0.324948"
                              z3="-0.247451"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.779221"
                              y3="0.283855"
                              z3="2.094595"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.651161"
                              y3="-1.348768"
                              z3="0.019104"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.686446"
                              y3="-0.733601"
                              z3="2.341342"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.118387"
                              y3="-1.548327"
                              z3="1.310806"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.79823"
                              y3="-3.2006"
                              z3="0.376886"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.140082"
                              y3="-0.777714"
                              z3="0.850135"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.508924"
                              y3="3.21169"
                              z3="-0.629155"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.632356"
                              y3="1.201003"
                              z3="-0.597151"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.435872"
                              y3="0.943464"
                              z3="2.879796"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.06423"
                              y3="-0.889125"
                              z3="3.342539"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.828456"
                              y3="-2.342765"
                              z3="1.492578"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.424931"
                              y3="-3.207228"
                              z3="1.399029"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.06944"
                              y3="-3.589749"
                              z3="-0.331302"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.687148"
                              y3="-3.82659"
                              z3="0.332999"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.461889"
                              y3="-2.009325"
                              z3="0.600323"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.194747"
                              y3="3.936415"
                              z3="-0.271216"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.154385"
                              y3="-0.020794"
                              z3="-1.830306"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.208583"
                              y3="-2.363599"
                              z3="-1.249097"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.368532"
                              y3="-1.564467"
                              z3="-0.105941"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.465385"
                              y3="1.539291"
                              z3="0.57621"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.844904"
                              y3="0.645485"
                              z3="-0.306195"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.6922"
                              y3="-1.065785"
                              z3="0.34261"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.535542"
                              y3="1.09751"
                              z3="-0.13722"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.797589"
                              y3="0.00335"
                              z3="0.278278"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.157828"
                              y3="1.313401"
                              z3="0.359874"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.44088"
                              y3="0.079222"
                              z3="0.54224"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.950217"
                              y3="2.341117"
                              z3="-0.314524"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.599055"
                              y3="2.435307"
                              z3="-0.0628"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.913016"
                              y3="-0.65446"
                              z3="-0.01345"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.314041"
                              y3="0.476971"
                              z3="0.813287"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.742399"
                              y3="-0.321061"
                              z3="-0.246268"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.780196"
                              y3="0.280987"
                              z3="2.097627"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.650137"
                              y3="-1.345422"
                              z3="0.016339"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.688206"
                              y3="-0.73678"
                              z3="2.34029"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.118968"
                              y3="-1.548374"
                              z3="1.306937"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.798899"
                              y3="-3.200267"
                              z3="0.377535"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.137373"
                              y3="-0.775703"
                              z3="0.862273"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.506342"
                              y3="3.208715"
                              z3="-0.639554"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.629958"
                              y3="1.198824"
                              z3="-0.607026"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.437489"
                              y3="0.938263"
                              z3="2.885014"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.06751"
                              y3="-0.894913"
                              z3="3.340476"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.829648"
                              y3="-2.342996"
                              z3="1.485422"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.424908"
                              y3="-3.205171"
                              z3="1.399447"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.070907"
                              y3="-3.592409"
                              z3="-0.329857"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.688239"
                              y3="-3.825852"
                              z3="0.335838"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.463741"
                              y3="-2.007783"
                              z3="0.608181"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="0.195172"
                              y3="3.935789"
                              z3="-0.270863"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="2.150622"
                              y3="-0.017059"
                              z3="-1.827977"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="4.205932"
                              y3="-2.360159"
                              z3="-1.252722"/>
                        <atom elementType="S"
                              id="a4"
                              x3="-5.368004"
                              y3="-1.565507"
                              z3="-0.111308"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.464288"
                              y3="1.539578"
                              z3="0.581894"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-3.844072"
                              y3="0.644505"
                              z3="-0.310634"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-2.692585"
                              y3="-1.066008"
                              z3="0.342167"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.535138"
                              y3="1.096823"
                              z3="-0.139372"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.797893"
                              y3="0.003061"
                              z3="0.278595"/>
                        <atom elementType="C"
                              id="a10"
                              x3="0.157221"
                              y3="1.313447"
                              z3="0.362784"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.441733"
                              y3="0.079362"
                              z3="0.545215"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.94959"
                              y3="2.340307"
                              z3="-0.316659"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.598929"
                              y3="2.434802"
                              z3="-0.062427"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.912743"
                              y3="-0.655176"
                              z3="-0.016776"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.313573"
                              y3="0.47718"
                              z3="0.816178"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.740686"
                              y3="-0.319347"
                              z3="-0.245001"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.781838"
                              y3="0.279693"
                              z3="2.099549"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.649062"
                              y3="-1.343712"
                              z3="0.014914"/>
                        <atom elementType="C"
                              id="a19"
                              x3="3.690636"
                              y3="-0.738047"
                              z3="2.339505"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.120014"
                              y3="-1.548207"
                              z3="1.304451"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-4.799786"
                              y3="-3.199571"
                              z3="0.379802"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.13605"
                              y3="-0.775202"
                              z3="0.867168"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.505197"
                              y3="3.207531"
                              z3="-0.643633"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.628531"
                              y3="1.197485"
                              z3="-0.613666"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.440092"
                              y3="0.935859"
                              z3="2.8883"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.071596"
                              y3="-0.897319"
                              z3="3.338898"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.831226"
                              y3="-2.342859"
                              z3="1.480767"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.431758"
                              y3="-3.201483"
                              z3="1.403897"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-4.067211"
                              y3="-3.592909"
                              z3="-0.32218"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-5.688293"
                              y3="-3.826081"
                              z3="0.334555"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.46458"
                              y3="-2.007756"
                              z3="0.609004"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a4 a21" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a6 a24" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a7 a31" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a23" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a27" order="S"/>
                        <bond atomRefs2="a21 a28" order="S"/>
                        <bond atomRefs2="a21 a29" order="S"/>
                        <bond atomRefs2="a21 a30" order="S"/>
                     </bondArray>
                     <formula concise="C14H10Cl3N2OS">
                        <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">350.5865999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,12,11,18,13,8,9,15,10,16,14,3,1,2,6,7,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClClSONNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7s8;s5;s9s10;s8;s1s10s12;s4s6s7;s5;s2s15;s15;s3s16;s17;s18s19;s4;s11;s12;s6;s17;s19;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922961127662</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922994505609</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922998717617</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922999657409</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922999335312</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922997496021</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922996603857</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="31">0.484709 0.465781 0.450463 0.715812 0.363010 0.401670 0.402799 -0.123256 -0.115074 -0.220901 0.007732 -0.005423 -0.378016 -0.425725 -0.224534 -0.428228 0.001944 -0.421805 0.006779 -0.021150 -0.161077 0.033345 0.036135 0.017909 0.034109 0.032444 0.031896 0.003524 0.004081 0.022931 0.008114</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="31">16.9852 17.0138 17.0149 15.9102 8.2682 7.1044 7.1430 5.9708 5.9075 5.8086 6.1066 6.0739 5.9735 5.7317 5.8198 6.0047 6.1361 5.9902 6.1269 6.0986 6.2798 0.8668 0.8650 0.8227 0.8563 0.8529 0.8629 0.8669 0.8652 0.8500 0.8229</array>
                     <array dataType="xsd:double" dictRef="o:za" size="31">17.0000 17.0000 17.0000 16.0000 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 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="31">0.0148 -0.0138 -0.0149 0.0898 -0.2682 -0.1044 -0.1430 0.0292 0.0925 0.1914 -0.1066 -0.0739 0.0265 0.2683 0.1802 -0.0047 -0.1361 0.0098 -0.1269 -0.0986 -0.2798 0.1332 0.1350 0.1773 0.1437 0.1471 0.1371 0.1331 0.1348 0.1500 0.1771</array>
                     <array dataType="xsd:double" dictRef="o:va" size="31">1.3272 1.3163 1.3009 2.4503 2.1642 3.5033 3.5223 3.9313 3.9239 3.9576 4.0305 4.0725 4.1154 4.0609 3.7555 4.0236 4.0058 4.0289 3.9785 3.9670 3.9564 1.0150 1.0207 1.0134 1.0051 0.9961 1.0083 0.9956 0.9954 1.0045 1.0142</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="31">1.3272 1.3163 1.3009 2.4503 2.1642 3.5033 3.5223 3.9313 3.9239 3.9576 4.0305 4.0725 4.1154 4.0609 3.7555 4.0236 4.0058 4.0289 3.9785 3.9670 3.9564 1.0150 1.0207 1.0134 1.0051 0.9961 1.0083 0.9956 0.9954 1.0045 1.0142</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="31">-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="34">1.2039 1.2126 1.1638 1.2545 1.0294 1.1240 0.8982 1.0977 1.3557 0.9594 1.0777 1.3371 0.9624 1.3580 1.3443 1.3801 1.4625 1.2605 0.1128 0.8964 1.5474 0.9069 1.3177 1.4368 1.3305 1.4267 0.9686 1.4078 1.4394 0.9688 0.9633 0.9700 0.9698 0.9595</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 12 1 15 2 17 3 13 3 20 4 9 4 14 5 7 5 13 5 23 6 8 6 13 6 30 7 8 7 11 8 10 9 10 9 12 10 11 10 21 11 12 11 22 14 15 14 16 15 17 16 18 16 24 17 19 18 19 18 25 19 26 20 27 20 28 20 29</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="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="31">0.014786 -0.013801 -0.014893 0.089830 -0.268236 -0.104376 -0.143020 0.029219 0.092501 0.191351 -0.106634 -0.073936 0.026458 0.268318 0.180181 -0.004655 -0.136073 0.009781 -0.126905 -0.098570 -0.279803 0.133162 0.135020 0.177348 0.143683 0.147099 0.137089 0.133135 0.134843 0.150038 0.177062</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="835"
                            units="nonsi:electronvolt">-2768.2009 -2768.0215 -2767.6909 -2425.7124 -527.9953 -399.1036 -399.0156 -287.9169 -285.5924 -285.3528 -285.2170 -285.0765 -284.8832 -284.6959 -284.4693 -284.3895 -284.0499 -283.8890 -282.8156 -282.7912 -282.7600 -263.4578 -263.2798 -262.9525 -224.2145 -202.3096 -202.1280 -202.0548 -202.0372 -201.8781 -201.8618 -201.7986 -201.5510 -201.5356 -168.5562 -168.4221 -168.2893 -36.8117 -36.4760 -33.1325 -31.3984 -30.8935 -30.3183 -29.3919 -29.1736 -28.8899 -27.9188 -27.2717 -26.6054 -26.2410 -25.8257 -25.4662 -24.3094 -24.1892 -22.7529 -22.4575 -22.2647 -21.6854 -21.2395 -20.7017 -20.6225 -19.8163 -19.5927 -19.4881 -19.1783 -19.0062 -18.9904 -18.1713 -17.8473 -17.8176 -17.6097 -17.4350 -17.2952 -16.9190 -16.6186 -16.5045 -16.2460 -16.2369 -15.7479 -15.4510 -15.1492 -14.7663 -14.4399 -14.1054 -14.0678 -13.8897 -13.3950 -12.7456 -12.0252 -11.7756 -11.6873 -3.2671 -1.9334 -1.8600 -1.5879 -1.3582 -1.2514 -1.0096 -0.4875 -0.1271 -0.0484 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         <module dictRef="cc:finalization" id="finalization">
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                        y3="-0.016781"
                        z3="-1.826755"/>
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                        y3="-2.359343"
                        z3="-1.253631"/>
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                        x3="-5.368258"
                        y3="-1.565687"
                        z3="-0.112856"/>
                  <atom elementType="O"
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                        x3="1.46375"
                        y3="1.539391"
                        z3="0.584123"/>
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                        x3="-3.844067"
                        y3="0.644229"
                        z3="-0.312086"/>
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                        y3="-0.89734"
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                        y3="-2.342491"
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                        x3="-4.432685"
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                        id="a31"
                        x3="-2.465451"
                        y3="-2.007687"
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               <bondArray>
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                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <formula concise="C14H10Cl3N2OS">
                  <atomArray count="14 10 3 2 1 1" elementType="C H Cl N O S"/>
               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6,18-19H,1H3">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2146.90742058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4649.81503965</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7688.82777181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3039.01273216</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5000.10409643</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
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                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00228702</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999998063561</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-152.644191660262</scalar>
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               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="835"
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714.3955 720.6937 894.7419 896.5583 1212.0173</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="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="31">0.016163 -0.013488 -0.014255 0.090164 -0.268580 -0.104188 -0.142815 0.030226 0.094665 0.182517 -0.105898 -0.075629 0.030881 0.268527 0.179768 -0.003020 -0.138620 0.009995 -0.125631 -0.099909 -0.280117 0.133968 0.135125 0.177394 0.143926 0.147123 0.136921 0.133176 0.134771 0.149659 0.177183</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="31">0.488805 0.469842 0.453894 0.718117 0.360386 0.401255 0.402456 -0.122344 -0.114276 -0.221090 0.007497 -0.005667 -0.381624 -0.427225 -0.223387 -0.431191 0.001431 -0.424967 0.006441 -0.021513 -0.163783 0.033775 0.036452 0.017866 0.034418 0.032745 0.032163 0.003835 0.004323 0.023255 0.008110</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="31">16.9838 17.0135 17.0143 15.9098 8.2686 7.1042 7.1428 5.9698 5.9053 5.8175 6.1059 6.0756 5.9691 5.7315 5.8202 6.0030 6.1386 5.9900 6.1256 6.0999 6.2801 0.8660 0.8649 0.8226 0.8561 0.8529 0.8631 0.8668 0.8652 0.8503 0.8228</array>
                     <array dataType="xsd:double" dictRef="o:za" size="31">17.0000 17.0000 17.0000 16.0000 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 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="31">0.0162 -0.0135 -0.0143 0.0902 -0.2686 -0.1042 -0.1428 0.0302 0.0947 0.1825 -0.1059 -0.0756 0.0309 0.2685 0.1798 -0.0030 -0.1386 0.0100 -0.1256 -0.0999 -0.2801 0.1340 0.1351 0.1774 0.1439 0.1471 0.1369 0.1332 0.1348 0.1497 0.1772</array>
                     <array dataType="xsd:double" dictRef="o:va" size="31">1.3301 1.3181 1.3029 2.4528 2.1624 3.5026 3.5219 3.9292 3.9199 3.9645 4.0269 4.0751 4.1118 4.0624 3.7532 4.0266 4.0061 4.0296 3.9782 3.9692 3.9577 1.0143 1.0207 1.0134 1.0053 0.9960 1.0083 0.9956 0.9954 1.0046 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="31">1.3301 1.3181 1.3029 2.4528 2.1624 3.5026 3.5219 3.9292 3.9199 3.9645 4.0269 4.0751 4.1118 4.0624 3.7532 4.0266 4.0061 4.0296 3.9782 3.9692 3.9577 1.0143 1.0207 1.0134 1.0053 0.9960 1.0083 0.9956 0.9954 1.0046 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="31">-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="34">1.2052 1.2117 1.1646 1.2552 1.0309 1.1231 0.8971 1.0968 1.3560 0.9593 1.0768 1.3381 0.9623 1.3602 1.3431 1.3768 1.4656 1.2597 0.1136 0.8974 1.5492 0.9067 1.3190 1.4371 1.3321 1.4264 0.9683 1.4079 1.4405 0.9685 0.9631 0.9699 0.9697 0.9594</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 12 1 15 2 17 3 13 3 20 4 9 4 14 5 7 5 13 5 23 6 8 6 13 6 30 7 8 7 11 8 10 9 10 9 12 10 11 10 21 11 12 11 22 14 15 14 16 15 17 16 18 16 24 17 19 18 19 18 25 19 26 20 27 20 28 20 29</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.015357562</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2502.922996302735</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-20.49633 15.16142 -5.33492 -12.85353 10.89916 -1.95436 13.49428 -12.24000 1.25429</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.81843</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">14.78928</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">360.67</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2502.92299630</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.21909305</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01595074</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">-2502.68511997</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01878328</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.21909305</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.23787633</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2502.68511997</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2502.68417577</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2502.68417577</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06600369</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2502.75017945</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.17281685</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
