<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="25">1 1 1 1 1 2 2 2 3 1 2 2 1 2 2 1 2 2 2 1 3 2 2 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.21701"
                        y3="0.311522"
                        z3="-0.349743"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.064506"
                        y3="-0.461397"
                        z3="-0.237523"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.145631"
                        y3="0.106963"
                        z3="0.190394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.173895"
                        y3="1.47404"
                        z3="0.535458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.017428"
                        y3="2.211345"
                        z3="0.441602"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.110428"
                        y3="-1.505399"
                        z3="-0.526542"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.097304"
                        y3="1.942804"
                        z3="0.852647"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.044188"
                        y3="3.263547"
                        z3="0.69134"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.12665"
                        y3="1.620641"
                        z3="0.002923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.554584"
                        y3="-0.212313"
                        z3="-0.778682"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.404061"
                        y3="-1.141561"
                        z3="-1.335634"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.023618"
                        y3="0.498387"
                        z3="-1.471535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.500491"
                        y3="-0.470013"
                        z3="0.422074"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.020881"
                        y3="-1.178314"
                        z3="1.108275"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.641335"
                        y3="0.462884"
                        z3="0.984003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.857233"
                        y3="-1.01301"
                        z3="-0.03541"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.743545"
                        y3="-1.961225"
                        z3="-0.57122"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.508951"
                        y3="-1.190617"
                        z3="0.824379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.36457"
                        y3="-0.307081"
                        z3="-0.701626"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.402642"
                        y3="-0.703083"
                        z3="0.199704"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.328418"
                        y3="-1.895913"
                        z3="0.820724"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.14583"
                        y3="-2.493838"
                        z3="0.830316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.554715"
                        y3="-2.148077"
                        z3="1.421065"/>
                  <atom elementType="S"
                        id="a24"
                        x3="3.708754"
                        y3="-0.123208"
                        z3="-0.632796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.963356"
                        y3="2.192417"
                        z3="-0.073509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
               </bondArray>
               <formula concise="C9H13N2S">
                  <atomArray count="9 13 2 1" elementType="C H N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.1747</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/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">733</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">PROTHIONAMIDE_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">96</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">565</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">749.6822272261 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">2.580e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.060 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">0.479 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.550 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">733</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">PROTHIONAMIDE_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">96</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">565</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">755.7948407686 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">2.477e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.057 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">0.152 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.210 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="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</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="C"
                              id="a1"
                              x3="-1.217036"
                              y3="0.309905"
                              z3="-0.343978"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.072454"
                              y3="-0.460104"
                              z3="-0.239831"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.128983"
                              y3="0.104162"
                              z3="0.183223"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.160961"
                              y3="1.461121"
                              z3="0.527509"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.012545"
                              y3="2.193838"
                              z3="0.434894"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.119495"
                              y3="-1.500479"
                              z3="-0.531261"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.083438"
                              y3="1.927065"
                              z3="0.841584"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.047967"
                              y3="3.243744"
                              z3="0.681291"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.124448"
                              y3="1.608278"
                              z3="0.004108"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.550001"
                              y3="-0.207129"
                              z3="-0.773636"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.400659"
                              y3="-1.128607"
                              z3="-1.336022"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.016711"
                              y3="0.50763"
                              z3="-1.457075"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.484763"
                              y3="-0.471668"
                              z3="0.421835"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.005004"
                              y3="-1.183263"
                              z3="1.097761"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.623209"
                              y3="0.452699"
                              z3="0.989983"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.835812"
                              y3="-1.007333"
                              z3="-0.034297"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.724091"
                              y3="-1.947123"
                              z3="-0.576342"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.482457"
                              y3="-1.191182"
                              z3="0.822143"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.34233"
                              y3="-0.298162"
                              z3="-0.690352"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.382279"
                              y3="-0.703699"
                              z3="0.19585"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.311419"
                              y3="-1.883686"
                              z3="0.821742"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.12916"
                              y3="-2.469146"
                              z3="0.84326"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.54073"
                              y3="-2.13221"
                              z3="1.415438"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.681868"
                              y3="-0.122766"
                              z3="-0.61558"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.955735"
                              y3="2.177617"
                              z3="-0.07156"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.216362"
                              y3="0.313525"
                              z3="-0.344259"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.073859"
                              y3="-0.457145"
                              z3="-0.239823"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.125345"
                              y3="0.106199"
                              z3="0.182718"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.159472"
                              y3="1.461344"
                              z3="0.526054"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.013027"
                              y3="2.193607"
                              z3="0.432317"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.121941"
                              y3="-1.497864"
                              z3="-0.529976"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.082515"
                              y3="1.926029"
                              z3="0.839919"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.046631"
                              y3="3.243993"
                              z3="0.677311"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.122659"
                              y3="1.609673"
                              z3="0.002229"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.549226"
                              y3="-0.202678"
                              z3="-0.773865"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.399484"
                              y3="-1.120109"
                              z3="-1.342435"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.017208"
                              y3="0.515648"
                              z3="-1.452411"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.47913"
                              y3="-0.475725"
                              z3="0.420556"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.99645"
                              y3="-1.190317"
                              z3="1.091131"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.617593"
                              y3="0.444136"
                              z3="0.995825"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.829736"
                              y3="-1.010283"
                              z3="-0.033004"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.718865"
                              y3="-1.946456"
                              z3="-0.581033"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.473722"
                              y3="-1.20041"
                              z3="0.823826"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.339772"
                              y3="-0.298421"
                              z3="-0.683062"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.379369"
                              y3="-0.702844"
                              z3="0.199833"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.304044"
                              y3="-1.880828"
                              z3="0.826681"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.119979"
                              y3="-2.469935"
                              z3="0.846539"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.531105"
                              y3="-2.12664"
                              z3="1.419528"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.671048"
                              y3="-0.134875"
                              z3="-0.619728"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.954055"
                              y3="2.179879"
                              z3="-0.074187"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.217544"
                              y3="0.316668"
                              z3="-0.346239"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.076526"
                              y3="-0.456627"
                              z3="-0.242481"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.123176"
                              y3="0.104542"
                              z3="0.180242"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.160775"
                              y3="1.459605"
                              z3="0.523753"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.015649"
                              y3="2.193914"
                              z3="0.43077"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.126757"
                              y3="-1.497215"
                              z3="-0.533037"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.085222"
                              y3="1.922108"
                              z3="0.836975"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.041876"
                              y3="3.244464"
                              z3="0.676136"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.121314"
                              y3="1.612221"
                              z3="0.000949"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.551706"
                              y3="-0.197553"
                              z3="-0.775491"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.402741"
                              y3="-1.110468"
                              z3="-1.351781"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.021606"
                              y3="0.525549"
                              z3="-1.44787"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.477179"
                              y3="-0.480405"
                              z3="0.419342"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.991477"
                              y3="-1.199325"
                              z3="1.083431"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.614559"
                              y3="0.434645"
                              z3="1.002873"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.829021"
                              y3="-1.012957"
                              z3="-0.032254"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.7199"
                              y3="-1.94518"
                              z3="-0.587633"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.470042"
                              y3="-1.210031"
                              z3="0.825372"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.342657"
                              y3="-0.297111"
                              z3="-0.67533"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.377557"
                              y3="-0.70643"
                              z3="0.195685"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.304055"
                              y3="-1.878372"
                              z3="0.835173"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.121163"
                              y3="-2.465818"
                              z3="0.8603"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.53116"
                              y3="-2.119619"
                              z3="1.430023"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.667321"
                              y3="-0.140988"
                              z3="-0.62355"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.951964"
                              y3="2.183883"
                              z3="-0.074674"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.218173"
                              y3="0.320648"
                              z3="-0.347709"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.078271"
                              y3="-0.454983"
                              z3="-0.243006"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.1221"
                              y3="0.104843"
                              z3="0.179765"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.16237"
                              y3="1.460414"
                              z3="0.52266"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.018221"
                              y3="2.196709"
                              z3="0.428998"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.130313"
                              y3="-1.495784"
                              z3="-0.53258"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.087748"
                              y3="1.921232"
                              z3="0.835697"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.037621"
                              y3="3.247501"
                              z3="0.673843"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.119891"
                              y3="1.616416"
                              z3="-0.001052"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.553233"
                              y3="-0.192312"
                              z3="-0.776886"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.404449"
                              y3="-1.100427"
                              z3="-1.360994"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.025717"
                              y3="0.535266"
                              z3="-1.442773"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.474273"
                              y3="-0.485834"
                              z3="0.418572"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.985135"
                              y3="-1.208815"
                              z3="1.075937"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.611109"
                              y3="0.424257"
                              z3="1.010159"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.827023"
                              y3="-1.017369"
                              z3="-0.031778"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.71885"
                              y3="-1.94544"
                              z3="-0.59449"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.464992"
                              y3="-1.221836"
                              z3="0.82648"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.3445"
                              y3="-0.29787"
                              z3="-0.667865"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.376315"
                              y3="-0.708216"
                              z3="0.195956"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.300284"
                              y3="-1.876491"
                              z3="0.84325"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.115147"
                              y3="-2.466858"
                              z3="0.868806"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.52728"
                              y3="-2.112321"
                              z3="1.439849"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.66294"
                              y3="-0.152423"
                              z3="-0.633068"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.949644"
                              y3="2.189194"
                              z3="-0.077089"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.219128"
                              y3="0.325566"
                              z3="-0.349635"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.080957"
                              y3="-0.452918"
                              z3="-0.243847"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.120409"
                              y3="0.104807"
                              z3="0.178847"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.163975"
                              y3="1.460845"
                              z3="0.520718"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.021419"
                              y3="2.199793"
                              z3="0.426204"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.135386"
                              y3="-1.493893"
                              z3="-0.532301"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.090447"
                              y3="1.919601"
                              z3="0.833523"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.032216"
                              y3="3.250872"
                              z3="0.670207"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.118048"
                              y3="1.621493"
                              z3="-0.003891"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.555184"
                              y3="-0.185325"
                              z3="-0.778498"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.40703"
                              y3="-1.087067"
                              z3="-1.372653"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.031583"
                              y3="0.548035"
                              z3="-1.435174"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.47006"
                              y3="-0.492755"
                              z3="0.418098"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.976371"
                              y3="-1.221079"
                              z3="1.066148"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.605903"
                              y3="0.410966"
                              z3="1.019572"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.823792"
                              y3="-1.022904"
                              z3="-0.031143"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.71656"
                              y3="-1.945328"
                              z3="-0.60329"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.457525"
                              y3="-1.236953"
                              z3="0.827928"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.345917"
                              y3="-0.298594"
                              z3="-0.657945"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.373154"
                              y3="-0.71111"
                              z3="0.196046"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.294882"
                              y3="-1.87418"
                              z3="0.853011"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.107529"
                              y3="-2.467576"
                              z3="0.88015"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.521648"
                              y3="-2.10354"
                              z3="1.451773"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.65795"
                              y3="-0.16521"
                              z3="-0.642485"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.946544"
                              y3="2.195955"
                              z3="-0.080678"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.22097"
                              y3="0.334898"
                              z3="-0.353342"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.086347"
                              y3="-0.448737"
                              z3="-0.245082"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.116855"
                              y3="0.104738"
                              z3="0.177536"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.166452"
                              y3="1.461487"
                              z3="0.51677"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.027275"
                              y3="2.205402"
                              z3="0.42003"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.145224"
                              y3="-1.490085"
                              z3="-0.531286"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.094851"
                              y3="1.916595"
                              z3="0.829166"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.022137"
                              y3="3.257167"
                              z3="0.661837"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.114508"
                              y3="1.631007"
                              z3="-0.009936"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.558825"
                              y3="-0.172021"
                              z3="-0.781249"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.412359"
                              y3="-1.061639"
                              z3="-1.39393"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.043221"
                              y3="0.571882"
                              z3="-1.419853"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.461689"
                              y3="-0.505622"
                              z3="0.417397"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.959274"
                              y3="-1.243783"
                              z3="1.04737"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.595355"
                              y3="0.386154"
                              z3="1.036791"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.817141"
                              y3="-1.033272"
                              z3="-0.029699"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.71149"
                              y3="-1.944776"
                              z3="-0.619356"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.44252"
                              y3="-1.265345"
                              z3="0.830817"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.347846"
                              y3="-0.300092"
                              z3="-0.63872"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.365943"
                              y3="-0.716798"
                              z3="0.197414"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.284463"
                              y3="-1.870672"
                              z3="0.870055"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.093437"
                              y3="-2.468957"
                              z3="0.900169"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.510783"
                              y3="-2.089522"
                              z3="1.472072"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.648508"
                              y3="-0.187332"
                              z3="-0.655592"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.940451"
                              y3="2.208823"
                              z3="-0.088695"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.22424"
                              y3="0.351192"
                              z3="-0.359744"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.095959"
                              y3="-0.441046"
                              z3="-0.24637"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.110433"
                              y3="0.104944"
                              z3="0.176083"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.170265"
                              y3="1.462904"
                              z3="0.509546"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.037307"
                              y3="2.21536"
                              z3="0.407687"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.162494"
                              y3="-1.483214"
                              z3="-0.52795"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.101778"
                              y3="1.91206"
                              z3="0.821275"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.004614"
                              y3="3.268539"
                              z3="0.644571"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.108329"
                              y3="1.647716"
                              z3="-0.021638"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.565193"
                              y3="-0.149146"
                              z3="-0.785229"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.422528"
                              y3="-1.017459"
                              z3="-1.428778"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.063998"
                              y3="0.611748"
                              z3="-1.391671"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.446696"
                              y3="-0.52764"
                              z3="0.416036"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.929187"
                              y3="-1.281877"
                              z3="1.01392"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.575865"
                              y3="0.343202"
                              z3="1.065223"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.805178"
                              y3="-1.051167"
                              z3="-0.026704"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.702542"
                              y3="-1.943058"
                              z3="-0.646067"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.415379"
                              y3="-1.314394"
                              z3="0.835744"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.350536"
                              y3="-0.303401"
                              z3="-0.60417"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.352477"
                              y3="-0.726566"
                              z3="0.201972"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.26598"
                              y3="-1.866424"
                              z3="0.896836"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.06923"
                              y3="-2.472138"
                              z3="0.93198"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.491013"
                              y3="-2.070161"
                              z3="1.502435"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.633101"
                              y3="-0.221942"
                              z3="-0.669676"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.929638"
                              y3="2.231469"
                              z3="-0.104628"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.228812"
                              y3="0.373349"
                              z3="-0.367459"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.109319"
                              y3="-0.430127"
                              z3="-0.245756"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.101522"
                              y3="0.105889"
                              z3="0.175739"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.175175"
                              y3="1.465717"
                              z3="0.499043"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.051032"
                              y3="2.229572"
                              z3="0.388441"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.186283"
                              y3="-1.473701"
                              z3="-0.519586"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.110726"
                              y3="1.907371"
                              z3="0.809416"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.019688"
                              y3="3.285028"
                              z3="0.61658"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.099824"
                              y3="1.670812"
                              z3="-0.039013"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.573903"
                              y3="-0.118751"
                              z3="-0.788703"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.437607"
                              y3="-0.957448"
                              z3="-1.471962"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.09241"
                              y3="0.662709"
                              z3="-1.350473"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.425914"
                              y3="-0.557342"
                              z3="0.413663"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.888566"
                              y3="-1.331559"
                              z3="0.966807"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.547715"
                              y3="0.284223"
                              z3="1.101476"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.788676"
                              y3="-1.075285"
                              z3="-0.022383"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.691109"
                              y3="-1.939017"
                              z3="-0.681135"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.37742"
                              y3="-1.380836"
                              z3="0.841023"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.353255"
                              y3="-0.309189"
                              z3="-0.555563"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.333588"
                              y3="-0.73908"
                              z3="0.211152"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.240006"
                              y3="-1.86342"
                              z3="0.928803"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.036121"
                              y3="-2.478106"
                              z3="0.970191"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.462518"
                              y3="-2.050925"
                              z3="1.536419"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.614211"
                              y3="-0.263025"
                              z3="-0.677085"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.914563"
                              y3="2.262643"
                              z3="-0.128952"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.229034"
                              y3="0.374608"
                              z3="-0.367148"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.110104"
                              y3="-0.429126"
                              z3="-0.243137"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.101131"
                              y3="0.106715"
                              z3="0.177486"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.175221"
                              y3="1.467051"
                              z3="0.497945"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.05179"
                              y3="2.231363"
                              z3="0.384839"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.18753"
                              y3="-1.473191"
                              z3="-0.515075"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.110747"
                              y3="1.908986"
                              z3="0.808001"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.021261"
                              y3="3.287395"
                              z3="0.610454"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.099227"
                              y3="1.672685"
                              z3="-0.041908"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.574007"
                              y3="-0.117846"
                              z3="-0.788087"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.438025"
                              y3="-0.955581"
                              z3="-1.472638"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.094241"
                              y3="0.664022"
                              z3="-1.347617"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.424892"
                              y3="-0.559171"
                              z3="0.414312"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.886869"
                              y3="-1.334543"
                              z3="0.965145"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.546131"
                              y3="0.281239"
                              z3="1.10362"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.788013"
                              y3="-1.076302"
                              z3="-0.021534"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.690662"
                              y3="-1.938394"
                              z3="-0.682458"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.375636"
                              y3="-1.384077"
                              z3="0.841834"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.353096"
                              y3="-0.308881"
                              z3="-0.552231"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.332485"
                              y3="-0.738779"
                              z3="0.214613"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.23766"
                              y3="-1.866745"
                              z3="0.925995"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.034142"
                              y3="-2.480951"
                              z3="0.966932"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.458981"
                              y3="-2.057868"
                              z3="1.531026"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.616648"
                              y3="-0.258126"
                              z3="-0.665937"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.913389"
                              y3="2.265015"
                              z3="-0.133744"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.229357"
                              y3="0.376891"
                              z3="-0.366771"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.111327"
                              y3="-0.42736"
                              z3="-0.238597"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.100584"
                              y3="0.108384"
                              z3="0.180222"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.17553"
                              y3="1.469782"
                              z3="0.495517"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.053006"
                              y3="2.234664"
                              z3="0.378756"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.189714"
                              y3="-1.472334"
                              z3="-0.506889"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.111084"
                              y3="1.912197"
                              z3="0.804805"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.023824"
                              y3="3.291618"
                              z3="0.600325"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.098369"
                              y3="1.675975"
                              z3="-0.04673"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.574104"
                              y3="-0.116407"
                              z3="-0.787015"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.438457"
                              y3="-0.952418"
                              z3="-1.473773"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.097142"
                              y3="0.666109"
                              z3="-1.342992"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.42288"
                              y3="-0.562371"
                              z3="0.415365"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.88369"
                              y3="-1.339642"
                              z3="0.962376"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.543158"
                              y3="0.275866"
                              z3="1.1075"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.786647"
                              y3="-1.078203"
                              z3="-0.019954"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.689882"
                              y3="-1.937375"
                              z3="-0.684796"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.372331"
                              y3="-1.390015"
                              z3="0.84327"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.352861"
                              y3="-0.308559"
                              z3="-0.54621"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.331161"
                              y3="-0.737985"
                              z3="0.220522"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.232509"
                              y3="-1.872603"
                              z3="0.920539"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.029328"
                              y3="-2.486322"
                              z3="0.961163"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.451783"
                              y3="-2.069019"
                              z3="1.521291"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.622037"
                              y3="-0.250366"
                              z3="-0.645739"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.911717"
                              y3="2.268995"
                              z3="-0.141503"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.229733"
                              y3="0.37898"
                              z3="-0.366887"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.112422"
                              y3="-0.426124"
                              z3="-0.237039"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.099983"
                              y3="0.109118"
                              z3="0.18089"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.176134"
                              y3="1.471082"
                              z3="0.493691"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.054313"
                              y3="2.23677"
                              z3="0.375498"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.191858"
                              y3="-1.471467"
                              z3="-0.503609"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.112048"
                              y3="1.913186"
                              z3="0.802337"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.026222"
                              y3="3.29413"
                              z3="0.595281"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.097611"
                              y3="1.678467"
                              z3="-0.049164"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.574658"
                              y3="-0.114188"
                              z3="-0.786629"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.439382"
                              y3="-0.947668"
                              z3="-1.476568"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.099609"
                              y3="0.66971"
                              z3="-1.338838"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.420913"
                              y3="-0.565375"
                              z3="0.415579"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.880244"
                              y3="-1.344428"
                              z3="0.958607"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.540381"
                              y3="0.270107"
                              z3="1.111179"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.785166"
                              y3="-1.080393"
                              z3="-0.019204"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.689099"
                              y3="-1.936661"
                              z3="-0.687903"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.368946"
                              y3="-1.396324"
                              z3="0.843813"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.352987"
                              y3="-0.308934"
                              z3="-0.541069"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.32997"
                              y3="-0.738251"
                              z3="0.222856"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.228382"
                              y3="-1.874438"
                              z3="0.920131"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.024778"
                              y3="-2.488643"
                              z3="0.961598"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.446964"
                              y3="-2.070734"
                              z3="1.520025"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.623792"
                              y3="-0.250524"
                              z3="-0.638759"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.910368"
                              y3="2.272102"
                              z3="-0.145131"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.229858"
                              y3="0.380755"
                              z3="-0.366305"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.112912"
                              y3="-0.424826"
                              z3="-0.234251"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.099875"
                              y3="0.110633"
                              z3="0.18205"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.176921"
                              y3="1.473577"
                              z3="0.490964"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.055477"
                              y3="2.239629"
                              z3="0.371061"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.193354"
                              y3="-1.470737"
                              z3="-0.49828"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.113224"
                              y3="1.915808"
                              z3="0.798223"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.0283"
                              y3="3.297533"
                              z3="0.58831"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.096992"
                              y3="1.680949"
                              z3="-0.052026"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.574731"
                              y3="-0.113114"
                              z3="-0.785459"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.439233"
                              y3="-0.944778"
                              z3="-1.477592"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.101235"
                              y3="0.671419"
                              z3="-1.335306"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.419105"
                              y3="-0.568168"
                              z3="0.416516"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.877539"
                              y3="-1.348598"
                              z3="0.956704"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.537937"
                              y3="0.265041"
                              z3="1.114949"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.783769"
                              y3="-1.082386"
                              z3="-0.017984"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.688451"
                              y3="-1.936039"
                              z3="-0.690164"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.366127"
                              y3="-1.401988"
                              z3="0.844646"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.352943"
                              y3="-0.309323"
                              z3="-0.536021"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.329848"
                              y3="-0.737186"
                              z3="0.226463"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.221572"
                              y3="-1.878692"
                              z3="0.914829"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.01786"
                              y3="-2.492911"
                              z3="0.95836"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.439017"
                              y3="-2.075463"
                              z3="1.513083"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.630688"
                              y3="-0.246481"
                              z3="-0.622627"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.909384"
                              y3="2.274843"
                              z3="-0.149461"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.230242"
                              y3="0.382599"
                              z3="-0.367015"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.114004"
                              y3="-0.423983"
                              z3="-0.234778"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.09912"
                              y3="0.110608"
                              z3="0.181496"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.17742"
                              y3="1.473604"
                              z3="0.489942"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.056687"
                              y3="2.240641"
                              z3="0.369831"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.195384"
                              y3="-1.469891"
                              z3="-0.498511"/>
                        <atom elementType="H"
                              id="a7"
                              x3="2.114189"
                              y3="1.915005"
                              z3="0.796989"/>
                        <atom elementType="H"
                              id="a8"
                              x3="0.030328"
                              y3="3.29864"
                              z3="0.586688"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-1.096262"
                              y3="1.682727"
                              z3="-0.053041"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.575594"
                              y3="-0.110396"
                              z3="-0.78572"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.440708"
                              y3="-0.939245"
                              z3="-1.481363"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.103543"
                              y3="0.675874"
                              z3="-1.331651"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-3.417258"
                              y3="-0.570665"
                              z3="0.416128"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.873955"
                              y3="-1.352601"
                              z3="0.952378"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.535397"
                              y3="0.259839"
                              z3="1.117867"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.782251"
                              y3="-1.084556"
                              z3="-0.017703"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-4.687492"
                              y3="-1.935696"
                              z3="-0.693127"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.362712"
                              y3="-1.407762"
                              z3="0.844865"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-5.353146"
                              y3="-0.310187"
                              z3="-0.531877"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.32828"
                              y3="-0.738329"
                              z3="0.226628"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.218996"
                              y3="-1.878002"
                              z3="0.917919"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.014677"
                              y3="-2.492918"
                              z3="0.962802"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.436544"
                              y3="-2.072035"
                              z3="1.51719"/>
                        <atom elementType="S"
                              id="a24"
                              x3="3.629084"
                              y3="-0.251021"
                              z3="-0.624589"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.908167"
                              y3="2.277251"
                              z3="-0.150665"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a24" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H13N2S">
                        <atomArray count="9 13 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">168.1747</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H13N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6,11H,2-3,10H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,10,4,5,2,3,1,20,21,9,24/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25C3C3C3C3C3HHHNCHHCHHCHHHC3NHHS1H/rB:s1;s2;s3;s4;s2;s4;s5;s1s5;s1;s10;s10;s10;s13;s13;s13;s16;s16;s16;s3;s20;s21;s21;s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.320979390663</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322637895953</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322724883008</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322741181555</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322749393942</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322753894895</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322759204971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322765577236</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322768786231</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322774794030</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322780147904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322781442318</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322784012411</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322783619498</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="25">-0.047800 0.043235 -0.037242 0.041091 0.036195 0.046041 0.049328 0.043414 0.435324 -0.003529 0.046107 0.041635 -0.028048 0.024773 0.018210 0.014638 0.019508 0.023997 0.018262 -0.505038 0.372084 0.002894 -0.013125 0.317135 0.040912</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="25">5.8493 6.0855 5.9413 6.0789 5.9315 0.8445 0.8394 0.8232 7.0724 6.1337 0.9035 0.8889 6.0952 0.9121 0.9319 6.2383 0.9118 0.8935 0.9150 5.9101 7.1938 0.8039 0.8275 16.1666 0.8083</array>
                     <array dataType="xsd:double" dictRef="o:za" size="25">6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 1.0000 1.0000 16.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="25">0.1507 -0.0855 0.0587 -0.0789 0.0685 0.1555 0.1606 0.1768 -0.0724 -0.1337 0.0965 0.1111 -0.0952 0.0879 0.0681 -0.2383 0.0882 0.1065 0.0850 0.0899 -0.1938 0.1961 0.1725 -0.1666 0.1917</array>
                     <array dataType="xsd:double" dictRef="o:va" size="25">3.8841 3.9155 3.8285 3.9998 3.9325 1.0082 1.0148 0.9891 3.5737 3.8340 1.0160 1.0069 3.8599 1.0052 1.0116 3.9593 1.0035 1.0048 1.0039 4.1746 3.2855 1.0102 1.0128 2.2285 0.9942</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="25">3.8841 3.9155 3.8285 3.9998 3.9325 1.0082 1.0148 0.9891 3.5737 3.8340 1.0160 1.0069 3.8599 1.0052 1.0116 3.9593 1.0035 1.0048 1.0039 4.1746 3.2855 1.0102 1.0128 2.2285 0.9942</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="25">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="25">1.4817 1.2716 0.9219 1.3651 0.9354 1.3491 0.9111 1.5420 0.9473 0.9340 1.2595 0.9493 0.9980 0.9965 0.8996 0.9914 1.0000 0.9533 0.9909 0.9905 0.9904 1.2825 1.9514 0.9486 0.9654</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 1 0 8 0 9 1 2 1 5 2 3 2 19 3 4 3 6 4 7 4 8 8 24 9 10 9 11 9 12 12 13 12 14 12 15 15 16 15 17 15 18 19 20 19 23 20 21 20 22</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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="25">0.150681 -0.085461 0.058690 -0.078855 0.068538 0.155529 0.160590 0.176834 -0.072369 -0.133715 0.096489 0.111103 -0.095225 0.087854 0.068066 -0.238346 0.088237 0.106547 0.084985 0.089900 -0.193767 0.196068 0.172534 -0.166604 0.191697</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="565">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564</array>
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               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-858.31208447</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">749.68222723</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1607.99431170</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-2644.07860833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1036.08429663</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1713.44486887</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">855.13278439</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00371790</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">47.999994830193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">47.999994830193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">95.999989660385</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-65.122451641145</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="565">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="565">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="565"
                            units="nonsi:electronvolt">-2422.8403 -399.8316 -397.2352 -286.6081 -286.2887 -286.2388 -285.7456 -284.9514 -284.8810 -284.2565 -283.5705 -282.5717 -221.3974 -165.6952 -165.6348 -165.4772 -35.7744 -33.1059 -30.7553 -30.3051 -28.4331 -27.7199 -26.4361 -25.7856 -25.3710 -23.4654 -23.1809 -22.8083 -21.7851 -21.7198 -20.5786 -20.1641 -19.9136 -19.4311 -19.2818 -18.2950 -17.8597 -17.7581 -17.0427 -16.9719 -16.3899 -15.9826 -15.7090 -15.5977 -15.2964 -14.4717 -12.5163 -11.9038 -4.6908 -3.3958 -2.3117 -1.3780 -0.5434 0.0647 0.2071 0.4442 0.6305 0.7918 1.0065 1.1968 1.3934 1.6475 1.8407 2.0433 2.2600 2.6168 2.8757 2.9843 3.0707 3.2993 3.4036 3.5520 3.8017 4.1066 4.4568 4.5726 4.7948 4.8879 4.9447 5.0917 5.4461 5.5206 5.7634 5.8893 6.1011 6.2761 6.4796 6.7374 6.9949 7.2190 7.4917 7.5651 7.6618 7.9335 8.1148 8.2603 8.5239 8.7914 9.0065 9.3175 9.3804 9.6631 9.8525 10.0014 10.0658 10.2437 10.3544 10.4380 10.7505 10.9120 11.1314 11.2089 11.3770 11.7229 11.7660 12.0502 12.1095 12.2042 12.4660 12.6051 12.9511 13.2108 13.3828 13.5600 13.8893 14.1732 14.3344 14.4738 14.8596 15.0042 15.3374 15.4401 15.7666 16.1322 16.1569 16.3185 16.7594 17.0013 17.2970 17.7263 17.8661 18.4251 18.8119 19.0828 19.1941 19.4738 19.5759 20.3306 20.4624 20.6084 21.0052 21.0826 21.2803 21.8449 22.3644 22.4464 23.1097 23.2217 23.5720 23.9722 24.0493 24.3603 24.4117 24.6139 25.0578 25.3107 25.5014 25.7525 26.2345 26.4625 26.6484 26.8268 26.9557 27.5343 27.6600 27.7778 28.1927 28.2500 28.7246 29.1635 29.5423 29.7117 30.1389 30.1779 30.3072 30.7194 31.1063 31.4130 31.6802 31.8326 32.0671 32.3266 32.6390 33.0373 33.2028 33.4711 33.7425 33.8427 33.9786 34.5991 35.1321 35.2451 35.4782 35.7235 36.0869 36.2782 36.5385 36.9794 37.2091 37.5374 37.7065 37.7586 37.9056 38.2513 38.7409 38.7537 39.2206 39.3672 39.4019 39.5555 39.8897 40.1770 40.3477 40.5612 40.8933 41.4460 41.8246 41.8612 42.1152 42.1788 42.6279 42.7906 42.9867 43.1179 43.2333 43.5756 43.8856 44.1806 44.4528 44.5788 45.0770 45.3037 45.6182 46.2880 46.3854 46.5785 46.6872 47.3591 47.7965 48.2843 48.7314 48.9972 49.7097 49.8785 50.0882 50.3229 51.0029 51.3186 51.5387 51.9349 52.5831 53.0922 53.8589 54.5227 54.8461 55.4170 55.7861 56.3509 56.6418 57.2043 58.0843 58.4767 58.8434 59.4240 60.0277 60.2509 60.5823 61.1396 61.7390 62.2843 62.7956 63.0764 63.7933 64.0998 64.6991 65.9449 66.0865 66.2933 67.3941 67.5468 68.0369 68.2846 68.9422 69.3381 69.5914 69.9811 70.0705 70.2052 70.7713 71.3683 72.0282 72.5388 72.7853 73.6677 73.8114 74.1626 74.2496 74.9051 75.1344 75.3067 75.6677 76.1417 76.3042 76.5135 76.6269 76.8775 77.3165 77.7193 77.8819 78.0431 78.6414 79.1191 79.2544 79.3261 79.7694 79.8671 80.3568 80.4985 80.7398 81.1349 81.1713 81.5897 81.7419 82.0856 82.1484 82.5736 82.6574 82.9442 83.1493 83.5487 83.8691 83.9039 84.0834 84.6740 84.8755 85.0830 85.2731 85.4945 85.7600 86.1252 86.1712 86.4302 86.7244 86.7771 87.2430 87.4527 87.6747 88.1133 88.6153 88.7583 88.8252 89.3839 89.5288 89.8699 90.4833 90.6714 90.9403 91.1136 91.6263 91.9848 92.3008 92.5789 92.6732 92.8140 93.3584 93.6447 93.8292 94.1158 94.5287 94.6528 95.3884 95.6315 95.7416 96.0335 97.0050 97.1301 97.3614 97.5710 97.8959 98.3526 98.5172 98.6267 98.9561 99.4031 99.8630 100.0857 100.3628 100.4162 101.0376 101.2500 101.4258 102.0638 102.2988 102.6641 103.0367 103.0970 103.5231 103.7091 103.9819 104.2983 104.5998 104.8314 105.1365 105.5054 105.6219 105.9195 106.1716 106.6298 106.8296 107.2569 107.5500 107.7033 107.9769 108.3453 108.8864 109.1252 109.3897 109.6995 109.9367 110.2195 110.4634 110.7275 110.7919 111.2751 111.4449 111.6760 112.1857 112.4628 112.8622 113.1529 113.4307 113.5412 114.1559 114.4570 114.7131 115.0497 115.6165 116.0633 116.1424 116.4965 116.9047 117.3102 117.4395 117.7134 117.9136 118.9510 119.0249 119.4478 119.6428 120.0065 120.3358 120.9057 121.0024 121.9903 123.4096 123.6483 124.1087 124.5803 125.2783 125.4601 126.2925 126.6866 127.0312 127.2544 127.5090 127.9636 128.1938 128.5900 128.9786 129.1728 129.9536 130.2906 130.9982 131.0127 131.4805 132.0499 132.3465 132.8717 133.5339 133.5893 134.2407 134.6069 135.6101 135.8966 136.1467 136.8252 137.7562 137.8114 138.7770 139.3421 140.0746 140.4489 140.8110 141.1448 141.5029 142.7979 142.9589 143.3032 143.3820 144.2924 145.1460 145.3890 145.6155 146.6878 146.8648 147.7722 148.7875 149.0997 149.3089 149.8714 150.0617 150.4833 150.8470 151.5305 151.6684 152.0072 152.8522 153.3580 153.4626 153.7559 154.5198 154.8773 155.2299 155.3657 156.2463 157.4589 161.0115 163.0826 166.9669 171.7959 174.7274 176.7462 178.5932 181.5124 182.2177 183.2058 183.9346 186.1413 189.8401 193.9613 241.6777 244.8176 257.4001 556.3661 616.9874 619.3073 627.5376 629.8105 633.1595 635.6042 636.6795 642.9103 644.5618 891.3546 898.2761</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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="25">0.166367 -0.099402 0.050753 -0.078865 0.075003 0.158737 0.159921 0.175158 -0.068188 -0.125589 0.102704 0.091694 -0.089382 0.084942 0.071644 -0.238920 0.087556 0.105563 0.084138 0.094594 -0.187508 0.192265 0.169075 -0.169910 0.187651</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="25">-0.052820 0.043436 -0.040425 0.040604 0.031654 0.048069 0.049954 0.043514 0.445141 -0.001658 0.047012 0.038176 -0.027762 0.023901 0.020316 0.017978 0.018517 0.022853 0.017393 -0.529429 0.383353 -0.001594 -0.017866 0.340255 0.039428</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C H H H N C H H C H H C H H H C N H H S H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="25">5.8336 6.0994 5.9492 6.0789 5.9250 0.8413 0.8401 0.8248 7.0682 6.1256 0.8973 0.9083 6.0894 0.9151 0.9284 6.2389 0.9124 0.8944 0.9159 5.9054 7.1875 0.8077 0.8309 16.1699 0.8123</array>
                     <array dataType="xsd:double" dictRef="o:za" size="25">6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 1.0000 1.0000 16.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="25">0.1664 -0.0994 0.0508 -0.0789 0.0750 0.1587 0.1599 0.1752 -0.0682 -0.1256 0.1027 0.0917 -0.0894 0.0849 0.0716 -0.2389 0.0876 0.1056 0.0841 0.0946 -0.1875 0.1923 0.1691 -0.1699 0.1877</array>
                     <array dataType="xsd:double" dictRef="o:va" size="25">3.8712 3.9255 3.8424 4.0070 3.9316 1.0065 1.0150 0.9899 3.5823 3.8405 1.0126 1.0138 3.8521 1.0078 1.0106 3.9634 1.0038 1.0057 1.0041 4.1947 3.2854 1.0131 1.0147 2.2489 0.9961</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="25">3.8712 3.9255 3.8424 4.0070 3.9316 1.0065 1.0150 0.9899 3.5823 3.8405 1.0126 1.0138 3.8521 1.0078 1.0106 3.9634 1.0038 1.0057 1.0041 4.1947 3.2854 1.0131 1.0147 2.2489 0.9961</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="25">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="25">1.4753 1.2805 0.9173 1.3762 0.9377 1.3449 0.9131 1.5522 0.9473 0.9325 1.2555 0.9508 0.9953 1.0047 0.8993 0.9989 0.9927 0.9534 0.9919 0.9917 0.9911 1.2827 1.9727 0.9512 0.9684</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 1 0 8 0 9 1 2 1 5 2 3 2 19 3 4 3 6 4 7 4 8 8 24 9 10 9 11 9 12 12 13 12 14 12 15 15 16 15 17 15 18 19 20 19 23 20 21 20 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.008950096</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-858.322783748318</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.85819 20.71828 -2.13991 -3.39515 4.11055 0.71540 2.14925 -1.24714 0.90211</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.42998</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.17653</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">181.28</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-858.32278375</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.21400176</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00938682</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">-858.09656263</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01221936</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.21400176</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.22622112</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-858.09656263</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-858.09561842</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-858.09561842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05143288</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-858.14705130</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.17573245</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
