<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.1.0</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="34">1 1 2 3 4 2 5 5 3 2 5 5 3 4 2 5 5 2 5 5 2 2 5 2 5 2 2 5 2 5 2 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S" id="a1" x3="5.567666" y3="5.227836" z3="3.497355"/>
                  <atom elementType="S" id="a2" x3="4.740975" y3="3.752903" z3="5.540864"/>
                  <atom elementType="C" id="a3" x3="6.446238" y3="3.685723" z3="5.146729"/>
                  <atom elementType="N" id="a4" x3="4.305006" y3="4.635302" z3="4.190663"/>
                  <atom elementType="O" id="a5" x3="5.812874" y3="6.649615" z3="3.573875"/>
                  <atom elementType="C" id="a6" x3="6.874688" y3="2.290792" z3="7.082779"/>
                  <atom elementType="H" id="a7" x3="5.802322" y3="2.090532" z3="7.037391"/>
                  <atom elementType="H" id="a8" x3="7.072636" y3="2.919178" z3="7.958383"/>
                  <atom elementType="N" id="a9" x3="6.805889" y3="4.387345" z3="4.094842"/>
                  <atom elementType="C" id="a10" x3="7.612674" y3="0.976155" z3="7.204804"/>
                  <atom elementType="H" id="a11" x3="7.391687" y3="0.521524" z3="8.170953"/>
                  <atom elementType="H" id="a12" x3="7.28465" y3="0.293374" z3="6.409054"/>
                  <atom elementType="N" id="a13" x3="7.296099" y3="2.981876" z3="5.884535"/>
                  <atom elementType="O" id="a14" x3="9.006528" y3="1.158532" z3="7.13549"/>
                  <atom elementType="C" id="a15" x3="9.368054" y3="1.729208" z3="5.898054"/>
                  <atom elementType="H" id="a16" x3="9.072576" y3="1.05929" z3="5.078995"/>
                  <atom elementType="H" id="a17" x3="10.453795" y3="1.830712" z3="5.89393"/>
                  <atom elementType="C" id="a18" x3="8.731955" y3="3.085075" z3="5.706972"/>
                  <atom elementType="H" id="a19" x3="9.132749" y3="3.792555" z3="6.442405"/>
                  <atom elementType="H" id="a20" x3="8.942449" y3="3.464779" z3="4.709947"/>
                  <atom elementType="C" id="a21" x3="5.456774" y3="4.835955" z3="1.789543"/>
                  <atom elementType="C" id="a22" x3="5.816131" y3="5.776948" z3="0.839298"/>
                  <atom elementType="H" id="a23" x3="6.146075" y3="6.759665" z3="1.148712"/>
                  <atom elementType="C" id="a24" x3="5.745073" y3="5.444508" z3="-0.501959"/>
                  <atom elementType="H" id="a25" x3="6.026946" y3="6.180798" z3="-1.24631"/>
                  <atom elementType="C" id="a26" x3="5.318763" y3="4.186077" z3="-0.911831"/>
                  <atom elementType="C" id="a27" x3="4.964872" y3="3.256834" z3="0.066342"/>
                  <atom elementType="H" id="a28" x3="4.631102" y3="2.268965" z3="-0.231703"/>
                  <atom elementType="C" id="a29" x3="5.02955" y3="3.571526" z3="1.407602"/>
                  <atom elementType="H" id="a30" x3="4.745626" y3="2.843244" z3="2.157049"/>
                  <atom elementType="C" id="a31" x3="5.221509" y3="3.838544" z3="-2.358114"/>
                  <atom elementType="H" id="a32" x3="4.175821" y3="3.820142" z3="-2.678397"/>
                  <atom elementType="H" id="a33" x3="5.630709" y3="2.845786" z3="-2.553595"/>
                  <atom elementType="H" id="a34" x3="5.747515" y3="4.562812" z3="-2.979277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C12H15N3O2S2">
                  <atomArray count="12 15 3 2 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.27729999999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C12H15N3O2S2/c1-10-2-4-11(5-3-10)19(16)13-12(18-14-19)15-6-8-17-9-7-15/h2-5H,6-9H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,24,27,22,29,6,18,10,15,26,21,3,9,4,13,5,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:34nSSC3N2O1CHHN2CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s6;s10;s10;s3s6;s10;s14;s15;s15;s13s15;s18;s18;s1;s21;s22;s22;s24;s24;s26;s27;s21s27;s29;s26;s31;s31;s31;/rC:5.5677,5.2278,3.4974;4.741,3.7529,5.5409;6.4462,3.6857,5.1467;4.305,4.6353,4.1907;5.8129,6.6496,3.5739;6.8747,2.2908,7.0828;5.8023,2.0905,7.0374;7.0726,2.9192,7.9584;6.8059,4.3873,4.0948;7.6127,.9762,7.2048;7.3917,.5215,8.171;7.2847,.2934,6.4091;7.2961,2.9819,5.8845;9.0065,1.1585,7.1355;9.3681,1.7292,5.8981;9.0726,1.0593,5.079;10.4538,1.8307,5.8939;8.732,3.0851,5.707;9.1327,3.7926,6.4424;8.9424,3.4648,4.7099;5.4568,4.836,1.7895;5.8161,5.7769,.8393;6.1461,6.7597,1.1487;5.7451,5.4445,-.502;6.0269,6.1808,-1.2463;5.3188,4.1861,-.9118;4.9649,3.2568,.0663;4.6311,2.269,-.2317;5.0296,3.5715,1.4076;4.7456,2.8432,2.157;5.2215,3.8385,-2.3581;4.1758,3.8201,-2.6784;5.6307,2.8458,-2.5536;5.7475,4.5628,-2.9793;</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">OPTX</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.116100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.813300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <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">1100</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">33_FREQ_O3LYP_DEF2-TZVP_DMSO</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">0</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">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">691</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1765.8373039627 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="5.56766571" y3="5.22783609" z3="3.49735515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.74097461" y3="3.75290278" z3="5.54086397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="6.44623787" y3="3.68572338" z3="5.14672911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N" id="a4" x3="4.30500634" y3="4.63530152" z3="4.19066324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.81287379" y3="6.64961523" z3="3.5738747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="6.87468818" y3="2.29079247" z3="7.08277915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a7" x3="5.80232243" y3="2.09053241" z3="7.03739113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a8" x3="7.07263645" y3="2.91917778" z3="7.95838261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N" id="a9" x3="6.80588926" y3="4.38734506" z3="4.09484238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a10" x3="7.61267394" y3="0.97615485" z3="7.20480405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a11" x3="7.39168737" y3="0.52152398" z3="8.17095257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a12" x3="7.28464956" y3="0.29337409" z3="6.40905397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N" id="a13" x3="7.29609932" y3="2.98187583" z3="5.88453522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O" id="a14" x3="9.00652768" y3="1.15853244" z3="7.13549043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="9.36805416" y3="1.729208" z3="5.89805426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a16" x3="9.07257561" y3="1.05929038" z3="5.07899471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a17" x3="10.45379463" y3="1.83071165" z3="5.89393035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a18" x3="8.7319545" y3="3.08507469" z3="5.7069719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a19" x3="9.13274879" y3="3.79255546" z3="6.44240518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a20" x3="8.94244927" y3="3.46477923" z3="4.70994728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.4567745" y3="4.8359547" z3="1.78954344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a22" x3="5.81613097" y3="5.7769483" z3="0.83929759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a23" x3="6.14607515" y3="6.75966491" z3="1.14871197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a24" x3="5.74507336" y3="5.44450806" z3="-0.50195878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="6.02694646" y3="6.18079827" z3="-1.24630987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.31876321" y3="4.18607653" z3="-0.91183145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.96487228" y3="3.25683403" z3="0.06634197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.6311016" y3="2.26896502" z3="-0.23170311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a29" x3="5.02955036" y3="3.57152621" z3="1.40760215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.74562616" y3="2.84324443" z3="2.15704879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C" id="a31" x3="5.2215089" y3="3.83854426" z3="-2.35811399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a32" x3="4.17582087" y3="3.82014154" z3="-2.67839658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.6307093" y3="2.84578555" z3="-2.55359526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a34" x3="5.74751544" y3="4.56281181" z3="-2.97927724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H15N3O2S2">
                           <atomArray count="12 15 3 2 2" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.27729999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C12H15N3O2S2/c1-10-2-4-11(5-3-10)19(16)13-12(18-14-19)15-6-8-17-9-7-15/h2-5H,6-9H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,24,27,22,29,6,18,10,15,26,21,3,9,4,13,5,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:34nSSC3N2O1CHHN2CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s6;s10;s10;s3s6;s10;s14;s15;s15;s13s15;s18;s18;s1;s21;s22;s22;s24;s24;s26;s27;s21s27;s29;s26;s31;s31;s31;/rC:5.5677,5.2278,3.4974;4.741,3.7529,5.5409;6.4462,3.6857,5.1467;4.305,4.6353,4.1907;5.8129,6.6496,3.5739;6.8747,2.2908,7.0828;5.8023,2.0905,7.0374;7.0726,2.9192,7.9584;6.8059,4.3873,4.0948;7.6127,.9762,7.2048;7.3917,.5215,8.171;7.2846,.2934,6.4091;7.2961,2.9819,5.8845;9.0065,1.1585,7.1355;9.3681,1.7292,5.8981;9.0726,1.0593,5.079;10.4538,1.8307,5.8939;8.732,3.0851,5.707;9.1327,3.7926,6.4424;8.9424,3.4648,4.7099;5.4568,4.836,1.7895;5.8161,5.7769,.8393;6.1461,6.7597,1.1487;5.7451,5.4445,-.502;6.0269,6.1808,-1.2463;5.3188,4.1861,-.9118;4.9649,3.2568,.0663;4.6311,2.269,-.2317;5.0296,3.5715,1.4076;4.7456,2.8432,2.157;5.2215,3.8385,-2.3581;4.1758,3.8201,-2.6784;5.6307,2.8458,-2.5536;5.7475,4.5628,-2.9793;</scalar>
</formula>
</molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">O3LYP DEF2-TZVP CPCM(DMSO) def2/j verytightscf rijcosx DefGrid3 FREQ</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="102">0.00 0.00 0.00 0.00 0.00 0.00 17.36 23.16 28.78 48.01 56.83 85.97 119.57 135.12 178.46 199.35 232.89 245.83 264.87 302.93 309.99 327.89 371.47 393.47 409.24 409.61 442.92 483.76 485.91 513.25 524.54 570.60 600.60 634.93 638.55 679.45 695.20 723.87 764.96 817.22 826.95 839.22 841.23 850.42 888.68 929.40 968.88 970.35 979.96 996.08 997.68 1028.73 1029.96 1042.88 1050.46 1075.29 1112.67 1122.58 1123.85 1151.20 1186.44 1221.48 1231.09 1237.91 1244.14 1262.13 1293.16 1309.38 1318.54 1344.06 1357.33 1370.79 1376.67 1378.57 1401.05 1405.78 1420.58 1437.63 1442.36 1448.69 1454.07 1454.88 1464.48 1517.23 1612.07 1619.79 1642.73 2993.97 2996.34 3022.85 3025.47 3035.46 3095.60 3100.25 3110.08 3111.94 3134.63 3147.16 3176.49 3179.92 3201.79 3213.86</array>
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                     <matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="96">0.011050 0.012441 -0.007438 0.047478 -0.044930 0.020812 0.007047 -0.023583 -0.003695 -0.026295 -0.040550 0.003948 0.005622 0.053336 0.039004 0.012247 -0.030649 0.019403 0.025552 0.005714 -0.008620 -0.026958 0.015918 0.014144 -0.004574 0.045879 -0.040362 -0.008317 -0.015662 0.000113 0.003993 0.025302 0.007056 -0.017688 0.000349 0.011235 -0.012284 0.064049 0.014726 -0.023645 -0.010135 -0.028704 -0.020478 0.027879 -0.011408 -0.037305 0.008329 0.021652 -0.016887 0.000962 0.016344 -0.012891 -0.007760 -0.021743 -0.003185 -0.012749 -0.000986 -0.003081 0.010776 0.000513 0.020345 -0.009516 0.000139 0.016190 0.012880 0.051254 0.028781 0.021467 0.076922 0.068119 -0.036935 -0.015668 0.011120 -0.003573 -0.001032 0.001701 -0.003763 0.068149 0.000405 -0.005989 -0.027292 -0.017701 0.059642 -0.032352 0.007181 -0.017489 0.001410 0.036351 -0.018101 0.079164 -0.002536 -0.002238 -0.124166 -0.004870 0.000689 -0.016028 -0.098965 0.044838 -0.020587 -0.048714 0.032457 -0.001298 0.035238 -0.002379 0.000509 -0.015453 0.007143 -0.016533 -0.042981 0.035952 -0.089966 -0.006229 0.007201 -0.010984 -0.078024 0.052505 -0.096165 -0.025442 0.008011 -0.006096 -0.004292 0.001110 -0.001473 -0.014644 0.003482 -0.010863 0.051938 -0.022207 0.058824 0.005732 0.007750 0.010806 -0.023624 -0.022185 0.122022 0.020850 -0.000566 0.029756 -0.002918 -0.019352 0.013069 -0.025066 0.002304 -0.019571 0.068677 -0.008298 0.012997 0.007803 0.010645 -0.018695 -0.008413 0.013496 -0.111832 -0.022645 0.014462 0.006857 -0.008607 -0.032699 -0.000024 0.080387 0.029881 -0.057731 0.000659 0.008764 0.002164 0.031850 -0.058946 -0.016629 0.003567 -0.051585 -0.009017 0.003602 0.031604 0.007079 -0.018515 0.150113 -0.042811 0.065449 0.055307 -0.027756 0.071546 -0.018670 0.006691 -0.004654 -0.003254 0.000851 -0.032762 -0.012557 0.000625 -0.015747 -0.012587 0.021555 -0.031968 -0.047879 0.098715 0.008856 0.008976 0.016494 -0.003829 -0.000045 -0.010965 -0.002418 -0.002576 -0.006401 0.006935 0.035223 -0.042064 0.045366 0.032207 -0.042733 0.007439 0.007957 -0.004814 0.035900 -0.009641 -0.004035 0.020214 -0.014370 0.007587 0.027103 -0.042248 0.018992 -0.005952 -0.005189 0.006742 -0.017267 -0.036352 0.007043 0.004986 0.012493 0.009074 -0.001067 -0.005770 -0.024243 0.099447 -0.106968 0.155863 0.011017 -0.000825 0.005050 -0.000648 -0.016489 -0.046002 -0.022320 -0.005589 0.018241 0.004013 0.035074 0.019608 0.020205 0.012488 0.014376 -0.008858 -0.013213 -0.032958 -0.003332 -0.003803 -0.015952 0.015183 0.003054 0.011552 0.011502 -0.006001 -0.006752 -0.022975 -0.007129 0.006304 0.006476 -0.003771 0.023371 -0.004873 -0.013123 0.009930 0.004654 -0.005311 -0.004364 0.003874 0.009354 0.005118 -0.002345 -0.007199 0.010490 -0.000227 -0.003106 -0.003125 0.000409 0.001437 0.007736</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S" id="a1" x3="5.567666" y3="5.227836" z3="3.497355"/>
                  <atom elementType="S" id="a2" x3="4.740975" y3="3.752903" z3="5.540864"/>
                  <atom elementType="C" id="a3" x3="6.446238" y3="3.685723" z3="5.146729"/>
                  <atom elementType="N" id="a4" x3="4.305006" y3="4.635302" z3="4.190663"/>
                  <atom elementType="O" id="a5" x3="5.812874" y3="6.649615" z3="3.573875"/>
                  <atom elementType="C" id="a6" x3="6.874688" y3="2.290792" z3="7.082779"/>
                  <atom elementType="H" id="a7" x3="5.802322" y3="2.090532" z3="7.037391"/>
                  <atom elementType="H" id="a8" x3="7.072636" y3="2.919178" z3="7.958383"/>
                  <atom elementType="N" id="a9" x3="6.805889" y3="4.387345" z3="4.094842"/>
                  <atom elementType="C" id="a10" x3="7.612674" y3="0.976155" z3="7.204804"/>
                  <atom elementType="H" id="a11" x3="7.391687" y3="0.521524" z3="8.170953"/>
                  <atom elementType="H" id="a12" x3="7.28465" y3="0.293374" z3="6.409054"/>
                  <atom elementType="N" id="a13" x3="7.296099" y3="2.981876" z3="5.884535"/>
                  <atom elementType="O" id="a14" x3="9.006528" y3="1.158532" z3="7.13549"/>
                  <atom elementType="C" id="a15" x3="9.368054" y3="1.729208" z3="5.898054"/>
                  <atom elementType="H" id="a16" x3="9.072576" y3="1.05929" z3="5.078995"/>
                  <atom elementType="H" id="a17" x3="10.453795" y3="1.830712" z3="5.89393"/>
                  <atom elementType="C" id="a18" x3="8.731955" y3="3.085075" z3="5.706972"/>
                  <atom elementType="H" id="a19" x3="9.132749" y3="3.792555" z3="6.442405"/>
                  <atom elementType="H" id="a20" x3="8.942449" y3="3.464779" z3="4.709947"/>
                  <atom elementType="C" id="a21" x3="5.456774" y3="4.835955" z3="1.789543"/>
                  <atom elementType="C" id="a22" x3="5.816131" y3="5.776948" z3="0.839298"/>
                  <atom elementType="H" id="a23" x3="6.146075" y3="6.759665" z3="1.148712"/>
                  <atom elementType="C" id="a24" x3="5.745073" y3="5.444508" z3="-0.501959"/>
                  <atom elementType="H" id="a25" x3="6.026946" y3="6.180798" z3="-1.24631"/>
                  <atom elementType="C" id="a26" x3="5.318763" y3="4.186077" z3="-0.911831"/>
                  <atom elementType="C" id="a27" x3="4.964872" y3="3.256834" z3="0.066342"/>
                  <atom elementType="H" id="a28" x3="4.631102" y3="2.268965" z3="-0.231703"/>
                  <atom elementType="C" id="a29" x3="5.02955" y3="3.571526" z3="1.407602"/>
                  <atom elementType="H" id="a30" x3="4.745626" y3="2.843244" z3="2.157049"/>
                  <atom elementType="C" id="a31" x3="5.221509" y3="3.838544" z3="-2.358114"/>
                  <atom elementType="H" id="a32" x3="4.175821" y3="3.820142" z3="-2.678397"/>
                  <atom elementType="H" id="a33" x3="5.630709" y3="2.845786" z3="-2.553595"/>
                  <atom elementType="H" id="a34" x3="5.747515" y3="4.562812" z3="-2.979277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C12H15N3O2S2">
                  <atomArray count="12 15 3 2 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.27729999999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C12H15N3O2S2/c1-10-2-4-11(5-3-10)19(16)13-12(18-14-19)15-6-8-17-9-7-15/h2-5H,6-9H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,24,27,22,29,6,18,10,15,26,21,3,9,4,13,5,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:34nSSC3N2O1CHHN2CHHNOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s2;s1s2;s1;;s6;s6;s1s3;s6;s10;s10;s3s6;s10;s14;s15;s15;s13s15;s18;s18;s1;s21;s22;s22;s24;s24;s26;s27;s21s27;s29;s26;s31;s31;s31;/rC:5.5677,5.2278,3.4974;4.741,3.7529,5.5409;6.4462,3.6857,5.1467;4.305,4.6353,4.1907;5.8129,6.6496,3.5739;6.8747,2.2908,7.0828;5.8023,2.0905,7.0374;7.0726,2.9192,7.9584;6.8059,4.3873,4.0948;7.6127,.9762,7.2048;7.3917,.5215,8.171;7.2847,.2934,6.4091;7.2961,2.9819,5.8845;9.0065,1.1585,7.1355;9.3681,1.7292,5.8981;9.0726,1.0593,5.079;10.4538,1.8307,5.8939;8.732,3.0851,5.707;9.1327,3.7926,6.4424;8.9424,3.4648,4.7099;5.4568,4.836,1.7895;5.8161,5.7769,.8393;6.1461,6.7597,1.1487;5.7451,5.4445,-.502;6.0269,6.1808,-1.2463;5.3188,4.1861,-.9118;4.9649,3.2568,.0663;4.6311,2.269,-.2317;5.0296,3.5715,1.4076;4.7456,2.8432,2.157;5.2215,3.8385,-2.3581;4.1758,3.8201,-2.6784;5.6307,2.8458,-2.5536;5.7475,4.5628,-2.9793;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">47.3810</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S C N O H</array>
                     <array dataType="xsd:double" dictRef="o:radius" size="5" units="nonsi:angstrom">2.1600 2.0400 1.8600 1.8240 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DIMETHYLSULFOXIDE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3008</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2151.2837</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1113.5464</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1575.68395348275749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1765.83730396265378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3341.49335885589335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-5673.48044907716576</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2331.98709022127241</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02789830438577</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-3147.49534436251633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1571.81139087975862</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00246375781819</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">78.000003514139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">78.000003514139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">156.000007028278</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-134.053411141730</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-6.564616667508</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.618027809238</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="89">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="89">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="89" units="nonsi:electronvolt">-2411.6264 -2408.0003 -515.9595 -515.3662 -386.8750 -385.5441 -385.3224 -276.3123 -274.3963 -274.3564 -274.2465 -274.0885 -274.0789 -273.7727 -273.6046 -273.5909 -273.3277 -273.3156 -272.8507 -217.5726 -214.5942 -162.9149 -162.8278 -162.8073 -159.9523 -159.7985 -159.6557 -29.0187 -27.9890 -26.7079 -25.4100 -23.4131 -23.2178 -21.3673 -20.9099 -20.4685 -20.0413 -19.1931 -18.4409 -17.9024 -16.7459 -16.4376 -16.3469 -15.4397 -15.0065 -14.3382 -14.2601 -13.0951 -12.8696 -12.7617 -12.5944 -12.3970 -12.2164 -12.1533 -11.8626 -11.6533 -11.2749 -11.1279 -11.0074 -10.5944 -10.3352 -10.0615 -9.9775 -9.8880 -9.5539 -9.4831 -9.3351 -9.0346 -8.7619 -8.4961 -8.3708 -8.1685 -7.7732 -7.3372 -7.1344 -6.9336 -6.5273 -5.5159 -1.7074 -1.0191 -0.5997 -0.5110 0.9334 1.0440 1.2890 1.4312 1.5105 1.6062 1.7644</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">0.622802 0.029649 0.071993 -0.437231 -0.460720 -0.133716 0.140535 0.120340 -0.330358 -0.080274 0.140384 0.100393 0.045346 -0.290048 -0.082759 0.100073 0.139344 -0.115217 0.112223 0.147028 0.160299 -0.168902 0.144377 -0.215786 0.135051 0.225209 -0.215754 0.134284 -0.216302 0.144854 -0.412585 0.148487 0.147892 0.149090</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.720569 0.523596 -0.591854 -0.513619 -0.295117 -0.258873 0.151947 0.147943 -0.131557 -0.325864 0.143437 0.133044 0.211403 0.163858 -0.325625 0.132521 0.143047 -0.243977 0.147582 0.155319 -0.286230 -0.122007 0.159712 -0.106965 0.160264 -0.157098 -0.102870 0.161174 -0.121674 0.162250 -0.255527 0.143770 0.140453 0.136969</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">S S C N O C H H N C H H N O C H H C H H C C H C H C C H C H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">15.3772 15.9704 5.9280 7.4372 8.4607 6.1337 0.8595 0.8797 7.3304 6.0803 0.8596 0.8996 6.9547 8.2900 6.0828 0.8999 0.8607 6.1152 0.8878 0.8530 5.8397 6.1689 0.8556 6.2158 0.8649 5.7748 6.2158 0.8657 6.2163 0.8551 6.4126 0.8515 0.8521 0.8509</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">16.0000 16.0000 6.0000 7.0000 8.0000 6.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">0.6228 0.0296 0.0720 -0.4372 -0.4607 -0.1337 0.1405 0.1203 -0.3304 -0.0803 0.1404 0.1004 0.0453 -0.2900 -0.0828 0.1001 0.1393 -0.1152 0.1122 0.1470 0.1603 -0.1689 0.1444 -0.2158 0.1351 0.2252 -0.2158 0.1343 -0.2163 0.1449 -0.4126 0.1485 0.1479 0.1491</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">5.8270 2.6661 4.3047 2.6996 2.0415 3.9856 0.9818 0.9804 2.9123 4.1045 0.9566 0.9824 3.3080 2.0580 4.1176 0.9808 0.9564 3.8988 0.9836 0.9935 3.6148 3.9293 0.9889 3.9190 0.9658 3.6760 3.8534 0.9649 3.9551 0.9701 3.8618 0.9637 0.9667 0.9705</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">5.8270 2.6661 4.3047 2.6996 2.0415 3.9856 0.9818 0.9804 2.9123 4.1045 0.9566 0.9824 3.3080 2.0580 4.1176 0.9808 0.9564 3.8988 0.9836 0.9935 3.6148 3.9293 0.9889 3.9190 0.9658 3.6760 3.8534 0.9649 3.9551 0.9701 3.8618 0.9637 0.9667 0.9705</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="37">0.1126 1.4876 1.9115 1.2093 0.9068 1.2460 1.0772 1.5111 1.3153 0.9112 0.9174 1.0690 0.9631 0.9398 0.9449 1.0354 0.9328 1.0283 0.9451 0.9400 1.0698 0.9169 0.9257 1.3447 1.3096 0.9683 1.3946 0.9849 1.3500 1.2902 0.9580 0.9967 1.3871 0.9871 0.9447 0.9603 0.9743</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="37">0 1 0 3 0 4 0 8 0 20 1 2 1 3 2 8 2 12 5 6 5 7 5 9 5 12 9 10 9 11 9 13 12 17 13 14 14 15 14 16 14 17 17 18 17 19 20 21 20 28 21 22 21 23 23 24 23 25 25 26 25 30 26 27 26 28 28 29 30 31 30 32 30 33</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1575.683953482757</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">8.564715436 -7.488134938 1.076580498 -11.485167339 8.959639334 -2.525528006 -8.669536959 7.974691806 -0.694845153</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.831982885</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.198328433</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">297.39</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1575.68395348</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.26554750</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01489445</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">-1575.40067899</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01772699</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.26554750</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.28327449</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1575.40067899</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1575.39973478</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02667482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01629039</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02041480</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06338001</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1575.39973478</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.06338001</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1575.46311480</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.22083869</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
