<?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">5.0.3</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/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8519287"
                        y3="1.4160623"
                        z3="-0.7249362"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8971541"
                        y3="1.1101382"
                        z3="0.4456537"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5234293"
                        y3="0.0026184"
                        z3="0.760853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6055454"
                        y3="0.6581303"
                        z3="0.2926004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7283759"
                        y3="-0.6282186"
                        z3="-0.4805168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0853277"
                        y3="1.7664561"
                        z3="-0.2210779"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3125459"
                        y3="1.8124236"
                        z3="-1.2362732"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.8115673"
                        y3="-0.7565736"
                        z3="-0.6636356"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0543918"
                        y3="2.6899702"
                        z3="0.3643994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1521461"
                        y3="0.6456795"
                        z3="1.681658"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5264731"
                        y3="0.0369231"
                        z3="2.3505995"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2049838"
                        y3="1.659673"
                        z3="2.0976247"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1624264"
                        y3="0.2094562"
                        z3="1.705068"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2668753"
                        y3="-1.8222534"
                        z3="0.3320259"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3785568"
                        y3="-2.747869"
                        z3="-0.2496061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7944497"
                        y3="-1.7187096"
                        z3="0.5989971"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8429828"
                        y3="-1.9461476"
                        z3="1.2586284"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0288506"
                        y3="-0.5982982"
                        z3="-1.8177415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4257248"
                        y3="0.187571"
                        z3="-2.4746319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0481628"
                        y3="-0.4182677"
                        z3="-1.6828538"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1534422"
                        y3="-1.558764"
                        z3="-2.3368348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12.O3/c1-5(2)6(3)4;1-3-2/h6H,1H2,2-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5;1,3,2/E:(3,4);(1,2)/CRV:1.3,5.3;1.1,2.1/rA:21nO1OO1C3CC3HHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.8519,1.4161,-.7249;-2.8972,1.1101,.4457;-2.5234,.0026,.7609;.6055,.6581,.2926;.7284,-.6282,-.4805;.0853,1.7665,-.2211;-.3125,1.8124,-1.2363;1.8116,-.7566,-.6636;.0544,2.69,.3644;1.1521,.6457,1.6817;.5265,.0369,2.3506;1.205,1.6597,2.0976;2.1624,.2095,1.7051;.2669,-1.8223,.332;.3786,-2.7479,-.2496;-.7944,-1.7187,.599;.843,-1.9461,1.2586;.0289,-.5983,-1.8177;.4257,.1876,-2.4746;-1.0482,-.4183,-1.6829;.1534,-1.5588,-2.3368;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="General Settings">
                     <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>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">dlpno-ccsd(t) cc-pvtz</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8519287"
                        y3="1.4160623"
                        z3="-0.7249362"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8971541"
                        y3="1.1101382"
                        z3="0.4456537"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5234293"
                        y3="0.0026184"
                        z3="0.760853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6055454"
                        y3="0.6581303"
                        z3="0.2926004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7283759"
                        y3="-0.6282186"
                        z3="-0.4805168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0853277"
                        y3="1.7664561"
                        z3="-0.2210779"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3125459"
                        y3="1.8124236"
                        z3="-1.2362732"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.8115673"
                        y3="-0.7565736"
                        z3="-0.6636356"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0543918"
                        y3="2.6899702"
                        z3="0.3643994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1521461"
                        y3="0.6456795"
                        z3="1.681658"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5264731"
                        y3="0.0369231"
                        z3="2.3505995"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2049838"
                        y3="1.659673"
                        z3="2.0976247"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1624264"
                        y3="0.2094562"
                        z3="1.705068"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2668753"
                        y3="-1.8222534"
                        z3="0.3320259"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3785568"
                        y3="-2.747869"
                        z3="-0.2496061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7944497"
                        y3="-1.7187096"
                        z3="0.5989971"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8429828"
                        y3="-1.9461476"
                        z3="1.2586284"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0288506"
                        y3="-0.5982982"
                        z3="-1.8177415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4257248"
                        y3="0.187571"
                        z3="-2.4746319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0481628"
                        y3="-0.4182677"
                        z3="-1.6828538"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1534422"
                        y3="-1.558764"
                        z3="-2.3368348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12.O3/c1-5(2)6(3)4;1-3-2/h6H,1H2,2-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,18,4,5;1,3,2/E:(3,4);(1,2)/CRV:1.3,5.3;1.1,2.1/rA:21nO1OO1C3CC3HHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s5;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.8519,1.4161,-.7249;-2.8972,1.1101,.4457;-2.5234,.0026,.7609;.6055,.6581,.2926;.7284,-.6282,-.4805;.0853,1.7665,-.2211;-.3125,1.8124,-1.2363;1.8116,-.7566,-.6636;.0544,2.69,.3644;1.1521,.6457,1.6817;.5265,.0369,2.3506;1.205,1.6597,2.0976;2.1624,.2095,1.7051;.2669,-1.8223,.332;.3786,-2.7479,-.2496;-.7944,-1.7187,.599;.843,-1.9461,1.2586;.0289,-.5983,-1.8177;.4257,.1876,-2.4746;-1.0482,-.4183,-1.6829;.1534,-1.5588,-2.3368;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1209120.456402137</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
