<?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">5.0.4</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">8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O S N C C C C C N C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="26">1 2 3 4 4 4 4 4 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.137692" y3="0.85443" z3="3.235138"/>
                  <atom elementType="S" id="a2" x3="0.077702" y3="-0.353916" z3="2.399575"/>
                  <atom elementType="N" id="a3" x3="-1.312344" y3="-0.149004" z3="1.430946"/>
                  <atom elementType="C" id="a4" x3="-1.693832" y3="1.12123" z3="0.990751"/>
                  <atom elementType="C" id="a5" x3="-2.418527" y3="1.302015" z3="-0.108325"/>
                  <atom elementType="C" id="a6" x3="-2.861886" y3="0.181492" z3="-1.001345"/>
                  <atom elementType="C" id="a7" x3="-2.447576" y3="-1.140314" z3="-0.426611"/>
                  <atom elementType="C" id="a8" x3="-1.722612" y3="-1.252051" z3="0.680936"/>
                  <atom elementType="N" id="a9" x3="1.379813" y3="-0.207114" z3="1.308694"/>
                  <atom elementType="C" id="a10" x3="1.7364" y3="-1.348705" z3="0.589846"/>
                  <atom elementType="C" id="a11" x3="2.39698" y3="-1.297046" z3="-0.561617"/>
                  <atom elementType="C" id="a12" x3="2.78999" y3="-0.008715" z3="-1.221005"/>
                  <atom elementType="C" id="a13" x3="2.400205" y3="1.158022" z3="-0.362586"/>
                  <atom elementType="C" id="a14" x3="1.741476" y3="1.037101" z3="0.785368"/>
                  <atom elementType="H" id="a15" x3="-1.399786" y3="1.93815" z3="1.633923"/>
                  <atom elementType="H" id="a16" x3="-2.717406" y3="2.311034" z3="-0.359163"/>
                  <atom elementType="H" id="a17" x3="-2.447934" y3="0.308148" z3="-2.009617"/>
                  <atom elementType="H" id="a18" x3="-3.94937" y3="0.211647" z3="-1.137337"/>
                  <atom elementType="H" id="a19" x3="-2.766953" y3="-2.047021" z3="-0.922377"/>
                  <atom elementType="H" id="a20" x3="-1.442385" y3="-2.216515" z3="1.086567"/>
                  <atom elementType="H" id="a21" x3="1.472021" y3="-2.289729" z3="1.056351"/>
                  <atom elementType="H" id="a22" x3="2.678386" y3="-2.229718" z3="-1.031584"/>
                  <atom elementType="H" id="a23" x3="2.326779" y3="0.072399" z3="-2.212293"/>
                  <atom elementType="H" id="a24" x3="3.869531" y3="0.005262" z3="-1.412778"/>
                  <atom elementType="H" id="a25" x3="2.684941" y3="2.151478" z3="-0.682542"/>
                  <atom elementType="H" id="a26" x3="1.488591" y3="1.887439" z3="1.402188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C10H12N2OS">
                  <atomArray count="10 12 2 1 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H12N2OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.3/rA:26nO1S3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:.1377,.8544,3.2351;.0777,-.3539,2.3996;-1.3123,-.149,1.4309;-1.6938,1.1212,.9908;-2.4185,1.302,-.1083;-2.8619,.1815,-1.0013;-2.4476,-1.1403,-.4266;-1.7226,-1.2521,.6809;1.3798,-.2071,1.3087;1.7364,-1.3487,.5898;2.397,-1.297,-.5616;2.79,-.0087,-1.221;2.4002,1.158,-.3626;1.7415,1.0371,.7854;-1.3998,1.9382,1.6339;-2.7174,2.311,-.3592;-2.4479,.3081,-2.0096;-3.9494,.2116,-1.1373;-2.767,-2.047,-.9224;-1.4424,-2.2165,1.0866;1.472,-2.2897,1.0564;2.6784,-2.2297,-1.0316;2.3268,.0724,-2.2123;3.8695,.0053,-1.4128;2.6849,2.1515,-.6825;1.4886,1.8874,1.4022;</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.024500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.123457</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.420000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</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">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">820</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-ON(X) (HFX calculated with O(N))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">820</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">C10H12N2OS_hess_orca</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">110</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">237</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1030.8719643078 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">5.000e-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-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">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">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">250</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-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 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-06 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-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</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">1.659e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.008 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">0.005 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.015 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.13769202" y3="0.85442954" z3="3.23513784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="S" id="a2" x3="0.07770233" y3="-0.35391621" z3="2.39957458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="N" id="a3" x3="-1.31234384" y3="-0.14900374" z3="1.43094589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.6938321" y3="1.12123029" z3="0.99075136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a5" x3="-2.41852709" y3="1.30201492" z3="-0.10832515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="-2.86188571" y3="0.18149171" z3="-1.00134529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="-2.4475758" y3="-1.14031353" z3="-0.4266113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.72261161" y3="-1.25205056" z3="0.68093587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N" id="a9" x3="1.37981342" y3="-0.20711383" z3="1.30869398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a10" x3="1.73640038" y3="-1.34870496" z3="0.58984611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.39698028" y3="-1.29704632" z3="-0.56161653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.78998976" y3="-0.00871479" z3="-1.22100475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.40020509" y3="1.158022" z3="-0.36258577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.7414763" y3="1.03710144" z3="0.78536763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a15" x3="-1.39978627" y3="1.93814981" z3="1.63392254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a16" x3="-2.71740631" y3="2.31103405" z3="-0.35916302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a17" x3="-2.44793367" y3="0.30814791" z3="-2.0096171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a18" x3="-3.94937012" y3="0.21164741" z3="-1.13733725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a19" x3="-2.76695254" y3="-2.04702065" z3="-0.92237744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.44238477" y3="-2.21651475" z3="1.0865675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a21" x3="1.47202131" y3="-2.28972851" z3="1.0563511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a22" x3="2.67838587" y3="-2.22971847" z3="-1.03158419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a23" x3="2.32677924" y3="0.0723991" z3="-2.21229342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.86953134" y3="0.00526166" z3="-1.41277847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="2.6849414" y3="2.15147782" z3="-0.68254246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.48859111" y3="1.88743867" z3="1.40218778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2OS">
                           <atomArray count="10 12 2 1 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.18479999999994</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C10H12N2OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.3/rA:26nO1S3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:.1377,.8544,3.2351;.0777,-.3539,2.3996;-1.3123,-.149,1.4309;-1.6938,1.1212,.9908;-2.4185,1.302,-.1083;-2.8619,.1815,-1.0013;-2.4476,-1.1403,-.4266;-1.7226,-1.2521,.6809;1.3798,-.2071,1.3087;1.7364,-1.3487,.5898;2.397,-1.297,-.5616;2.79,-.0087,-1.221;2.4002,1.158,-.3626;1.7415,1.0371,.7854;-1.3998,1.9381,1.6339;-2.7174,2.311,-.3592;-2.4479,.3081,-2.0096;-3.9494,.2116,-1.1373;-2.767,-2.047,-.9224;-1.4424,-2.2165,1.0866;1.472,-2.2897,1.0564;2.6784,-2.2297,-1.0316;2.3268,.0724,-2.2123;3.8695,.0053,-1.4128;2.6849,2.1515,-.6825;1.4886,1.8874,1.4022;</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="3">Freq RIJCOSX PBEh-3c</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">4800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</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="78">0.00 0.00 0.00 0.00 0.00 0.00 25.70 29.89 54.76 81.71 127.28 143.03 215.77 220.09 316.27 329.35 384.11 445.23 448.29 486.62 530.21 544.22 580.42 646.05 648.04 675.77 683.14 758.15 768.77 777.29 785.35 925.49 926.79 992.44 996.18 999.29 1008.70 1015.16 1020.26 1022.24 1025.16 1037.85 1039.65 1090.30 1103.95 1182.38 1184.30 1234.60 1261.57 1262.06 1272.60 1276.31 1371.43 1381.42 1405.13 1407.21 1461.17 1466.86 1484.53 1492.57 1544.76 1546.34 1769.59 1770.68 1823.97 1828.18 3065.32 3065.78 3085.84 3087.18 3259.50 3261.52 3274.54 3274.69 3283.87 3284.37 3304.84 3306.57</array>
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                     <matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="72">0.016833 -0.000800 -0.003770 0.005159 -0.000032 0.025995 0.034155 -0.001517 -0.001544 0.000013 -0.002167 0.012333 -0.000936 0.001960 -0.008419 -0.015237 -0.001222 0.000357 -0.001847 -0.030899 0.026051 -0.018240 0.007212 -0.003528 0.007067 -0.007322 0.054333 0.038188 0.000568 -0.007755 0.003330 -0.004576 0.042454 -0.008296 0.001245 0.000305 -0.001265 0.017645 -0.010574 0.116991 -0.002665 -0.006524 -0.097931 -0.000401 0.001906 -0.001042 0.005038 -0.030843 -0.000722 0.004544 -0.088099 -0.001466 -0.000017 0.000517 0.000607 0.000381 -0.000743 0.115123 -0.002085 -0.004841 0.003009 -0.000708 0.052759 -0.083641 0.000006 -0.000016 0.007907 0.003821 -0.012625 -0.026357 -0.000088 0.000805 -0.003110 0.000147 -0.003419 -0.015686 0.000852 0.000615 0.000423 -0.000842 0.012974 -0.084343 0.002314 0.002513 0.092685 -0.003841 -0.002350 0.001148 0.015737 0.006859 -0.044343 0.002072 0.001044 -0.002500 -0.017708 -0.037189 0.001964 0.010274 -0.073216 0.011623 -0.004096 -0.000570 -0.005860 -0.006458 -0.007365 -0.052060 0.000510 -0.000027 -0.000200 0.001943 0.010838 0.090023 -0.002768 0.002500 0.006791 0.001489 -0.081148 0.005503 -0.000062 -0.001786 -0.001646 0.016453 -0.023615 0.003049 0.045778 0.068893 -0.001513 0.000450 -0.000087 -0.000226 -0.001561 0.000145 0.006292 -0.000092 0.000245 -0.000227 -0.000099 0.001068 -0.015335 0.000621 0.003059 -0.000013 0.080757 0.000930 -0.001829 0.000995 0.001298 0.000014 -0.042443 -0.006757 0.007935 -0.000762 -0.001106 0.000083 -0.021451 -0.002597 -0.031230 0.001173 0.001143 0.000428 -0.003170 -0.013301 0.001432 0.000302 -0.001338 -0.000622 0.001031 -0.007342 -0.004043 0.009228 0.000586 -0.001112 -0.037778 -0.004816 0.038769 -0.001830 -0.002578 0.001465 0.001509 0.041569 0.022341 -0.001800 0.005889 -0.003635 -0.003452 0.038527 0.023324 -0.000443 0.003507 -0.020576 -0.000306 0.003752 -0.000731 -0.000967 0.000442 0.000312 -0.003041 0.001891 0.000774 0.000316 -0.000358 -0.000110 -0.013849 -0.001603 0.003837 0.000321 0.000290 0.000041 0.017075 0.002831 -0.009353 -0.000068 0.000588 -0.000750 0.006757 -0.008276</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.137692" y3="0.85443" z3="3.235138"/>
                  <atom elementType="S" id="a2" x3="0.077702" y3="-0.353916" z3="2.399575"/>
                  <atom elementType="N" id="a3" x3="-1.312344" y3="-0.149004" z3="1.430946"/>
                  <atom elementType="C" id="a4" x3="-1.693832" y3="1.12123" z3="0.990751"/>
                  <atom elementType="C" id="a5" x3="-2.418527" y3="1.302015" z3="-0.108325"/>
                  <atom elementType="C" id="a6" x3="-2.861886" y3="0.181492" z3="-1.001345"/>
                  <atom elementType="C" id="a7" x3="-2.447576" y3="-1.140314" z3="-0.426611"/>
                  <atom elementType="C" id="a8" x3="-1.722612" y3="-1.252051" z3="0.680936"/>
                  <atom elementType="N" id="a9" x3="1.379813" y3="-0.207114" z3="1.308694"/>
                  <atom elementType="C" id="a10" x3="1.7364" y3="-1.348705" z3="0.589846"/>
                  <atom elementType="C" id="a11" x3="2.39698" y3="-1.297046" z3="-0.561617"/>
                  <atom elementType="C" id="a12" x3="2.78999" y3="-0.008715" z3="-1.221005"/>
                  <atom elementType="C" id="a13" x3="2.400205" y3="1.158022" z3="-0.362586"/>
                  <atom elementType="C" id="a14" x3="1.741476" y3="1.037101" z3="0.785368"/>
                  <atom elementType="H" id="a15" x3="-1.399786" y3="1.93815" z3="1.633923"/>
                  <atom elementType="H" id="a16" x3="-2.717406" y3="2.311034" z3="-0.359163"/>
                  <atom elementType="H" id="a17" x3="-2.447934" y3="0.308148" z3="-2.009617"/>
                  <atom elementType="H" id="a18" x3="-3.94937" y3="0.211647" z3="-1.137337"/>
                  <atom elementType="H" id="a19" x3="-2.766953" y3="-2.047021" z3="-0.922377"/>
                  <atom elementType="H" id="a20" x3="-1.442385" y3="-2.216515" z3="1.086567"/>
                  <atom elementType="H" id="a21" x3="1.472021" y3="-2.289729" z3="1.056351"/>
                  <atom elementType="H" id="a22" x3="2.678386" y3="-2.229718" z3="-1.031584"/>
                  <atom elementType="H" id="a23" x3="2.326779" y3="0.072399" z3="-2.212293"/>
                  <atom elementType="H" id="a24" x3="3.869531" y3="0.005262" z3="-1.412778"/>
                  <atom elementType="H" id="a25" x3="2.684941" y3="2.151478" z3="-0.682542"/>
                  <atom elementType="H" id="a26" x3="1.488591" y3="1.887439" z3="1.402188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C10H12N2OS">
                  <atomArray count="10 12 2 1 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H12N2OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.3/rA:26nO1S3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:.1377,.8544,3.2351;.0777,-.3539,2.3996;-1.3123,-.149,1.4309;-1.6938,1.1212,.9908;-2.4185,1.302,-.1083;-2.8619,.1815,-1.0013;-2.4476,-1.1403,-.4266;-1.7226,-1.2521,.6809;1.3798,-.2071,1.3087;1.7364,-1.3487,.5898;2.397,-1.297,-.5616;2.79,-.0087,-1.221;2.4002,1.158,-.3626;1.7415,1.0371,.7854;-1.3998,1.9382,1.6339;-2.7174,2.311,-.3592;-2.4479,.3081,-2.0096;-3.9494,.2116,-1.1373;-2.767,-2.047,-.9224;-1.4424,-2.2165,1.0866;1.472,-2.2897,1.0564;2.6784,-2.2297,-1.0316;2.3268,.0724,-2.2123;3.8695,.0053,-1.4128;2.6849,2.1515,-.6825;1.4886,1.8874,1.4022;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-969.40936328</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1030.87196431</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2000.28132758</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-3372.21077088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1371.92944330</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1933.81833923</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">964.40897596</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00518492</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">55.000232492970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">55.000232492970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">110.000464985939</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-57.371006118860</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-4.958983213633</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-62.329989332494</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="237">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="237">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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="237" units="nonsi:electronvolt">-2442.5572 -530.0968 -399.7208 -399.7089 -285.4061 -285.3984 -285.2002 -285.1873 -284.3724 -284.3722 -284.2646 -284.2566 -284.1920 -284.1888 -228.0000 -170.6245 -170.6005 -170.3964 -32.1448 -29.2182 -29.0127 -24.8083 -24.3680 -23.5577 -23.4489 -21.8396 -20.3994 -19.4884 -19.1407 -19.1217 -17.4207 -16.1422 -15.3942 -15.0427 -14.8365 -14.7188 -14.2969 -13.8689 -13.6910 -13.5627 -13.4858 -13.3323 -12.6341 -12.2537 -11.7692 -11.6432 -11.4525 -10.8447 -10.7936 -9.9756 -8.9616 -8.6602 -8.5734 -7.0910 -6.2050 0.2619 1.0778 1.1069 1.7685 2.5551 2.8863 3.5341 4.3169 4.5025 4.7367 4.8965 5.0983 5.4364 5.9411 6.0193 6.1037 6.1970 6.2892 6.3942 6.4986 6.8830 7.5473 7.6484 7.8652 8.9575 8.9906 9.1950 10.6831 10.9969 11.8288 11.9233 12.4814 12.9177 13.5573 14.1415 14.5352 14.7362 14.8521 15.0132 15.6501 16.2336 16.2947 16.3614 16.4543 16.4694 16.6730 16.7738 16.9524 17.2814 17.8466 17.9498 18.2669 18.5891 19.1162 19.1561 19.6797 19.8985 20.4220 20.6861 20.8634 22.4053 22.6331 23.4752 24.9886 25.0414 25.3573 25.5032 25.7743 25.8444 26.3139 26.3580 26.5413 26.7239 26.9186 27.1076 27.2916 27.7739 27.9533 28.0239 28.2616 28.5208 29.2545 29.3281 29.5403 29.9068 30.7853 31.0464 31.8639 31.9916 33.1059 33.3749 33.4733 33.7747 34.7652 35.2754 35.7684 35.9913 36.8480 37.4157 37.6727 38.8550 39.4748 40.8610 41.2608 41.9505 42.2264 42.2794 42.5165 42.5741 44.6936 46.6577 47.7789 48.1898 49.0859 49.4663 49.5162 49.7356 51.1627 52.0579 52.2017 52.5821 53.0835 53.1302 54.7493 55.3202 55.4082 55.6835 56.1212 56.7503 57.4633 58.4222 58.8091 59.1986 59.4072 59.5478 59.9894 60.1750 60.6829 60.7260 61.3319 62.3064 62.4548 64.5788 64.6674 66.1844 66.4247 66.6950 66.7111 67.5436 67.8711 71.2630 71.5053 71.8787 72.3196 72.4506 73.2854 73.5123 73.7342 73.9207 75.1632 75.9939 76.3496 76.7639 77.1343 77.7041 82.8642 83.1822 91.0936 91.1229 364.9921 365.4678 368.5290 369.3323 378.7033 379.0383 385.7207 386.7001 386.9884 387.7708 527.1815 527.7070 696.9676</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="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O S N C C C C C N C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">-0.648373 1.036457 -0.657471 0.025518 -0.302346 -0.431469 -0.304453 0.040011 -0.659397 0.040637 -0.306081 -0.430781 -0.303887 0.031975 0.281686 0.223914 0.231382 0.228323 0.222862 0.247864 0.248336 0.222713 0.230782 0.228440 0.224022 0.279336</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">O S N C C C C C N C C C C C H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.589597 0.982721 -0.261685 -0.087074 -0.175949 -0.230674 -0.178019 -0.091917 -0.260825 -0.091594 -0.179690 -0.230517 -0.175786 -0.085291 0.151113 0.139032 0.132520 0.131147 0.138985 0.135588 0.135620 0.138914 0.132153 0.131101 0.139121 0.150600</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O S N C C C C C N C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">8.6484 14.9635 7.6575 5.9745 6.3023 6.4315 6.3045 5.9600 7.6594 5.9594 6.3061 6.4308 6.3039 5.9680 0.7183 0.7761 0.7686 0.7717 0.7771 0.7521 0.7517 0.7773 0.7692 0.7716 0.7760 0.7207</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">8.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">-0.6484 1.0365 -0.6575 0.0255 -0.3023 -0.4315 -0.3045 0.0400 -0.6594 0.0406 -0.3061 -0.4308 -0.3039 0.0320 0.2817 0.2239 0.2314 0.2283 0.2229 0.2479 0.2483 0.2227 0.2308 0.2284 0.2240 0.2793</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">1.8701 3.5283 3.0301 3.6852 3.8207 3.7137 3.8337 3.6886 3.0316 3.6883 3.8331 3.7136 3.8233 3.6830 0.8904 0.9203 0.8902 0.8916 0.9210 0.8990 0.8987 0.9211 0.8904 0.8914 0.9203 0.8918</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">1.8701 3.5283 3.0301 3.6852 3.8207 3.7137 3.8337 3.6886 3.0316 3.6883 3.8331 3.7136 3.8233 3.6830 0.8904 0.9203 0.8902 0.8916 0.9210 0.8990 0.8987 0.9211 0.8904 0.8914 0.9203 0.8918</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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="27">1.6422 0.8895 0.8917 0.9507 0.9648 1.8383 0.8874 0.9896 0.9214 0.9903 0.8985 0.9045 1.8464 0.9204 0.9009 0.9648 0.9488 1.8451 0.9009 0.9899 0.9204 0.9897 0.8990 0.9042 1.8398 0.9213 0.8882</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="27">0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 5 17 6 7 6 18 7 19 8 9 8 13 9 10 9 20 10 11 10 21 11 12 11 22 11 23 12 13 12 24 13 25</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.018515143</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.382381925965</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.43295 0.37367 -0.05928 0.41586 -1.00390 -0.58805 -12.67745 11.46182 -1.21564</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.35170</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.43574</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">208.28</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-969.38238193</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.21389863</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.00973505</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">-969.15591570</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01256760</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.21389863</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.22646623</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-969.15591570</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-969.15497149</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">0.01722957</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01505667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01991037</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05219661</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-969.15497149</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.05219661</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-969.20716810</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.17521382</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
