<?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="-2.1726521"
                        y3="1.8461483"
                        z3="-0.471982"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1759378"
                        y3="2.1655951"
                        z3="0.2490031"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4794075"
                        y3="-0.7016588"
                        z3="0.561489"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5732061"
                        y3="0.4890313"
                        z3="0.2195455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3262153"
                        y3="-0.7020179"
                        z3="-0.1568381"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.064695"
                        y3="1.7980506"
                        z3="-0.3328388"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.0785293"
                        y3="1.7833676"
                        z3="-1.4212957"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.5471267"
                        y3="0.3249907"
                        z3="-0.2724426"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.756592"
                        y3="2.6108253"
                        z3="-0.0709044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7707071"
                        y3="0.6019912"
                        z3="1.7133435"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2069062"
                        y3="0.6599722"
                        z3="2.2100918"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.3435641"
                        y3="1.504687"
                        z3="1.9676283"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3149243"
                        y3="-0.2564431"
                        z3="2.1258577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3392098"
                        y3="-2.0122793"
                        z3="0.2680445"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3056009"
                        y3="-2.1054369"
                        z3="-0.2461541"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2997094"
                        y3="-2.8581377"
                        z3="-0.0142075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.5015398"
                        y3="-2.0474166"
                        z3="1.3514868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.629809"
                        y3="-0.7606555"
                        z3="-1.6422837"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3029472"
                        y3="0.0599571"
                        z3="-1.919443"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1358313"
                        y3="-1.7056057"
                        z3="-1.8777215"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2907792"
                        y3="-0.6949648"
                        z3="-2.2403788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H12O3/c1-5(4-9-8)6(2,3)7/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,6,4,5,3,1,2/E:(2,3)/CRV:7.1,8.1/rA:21nO1OO1CCCHHHCHHHCHHHCHHH/rB:s1;;;s3s4;s2s4;s6;s4;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.1727,1.8461,-.472;-1.1759,2.1656,.249;-1.4794,-.7017,.5615;.5732,.489,.2195;-.3262,-.702,-.1568;.0647,1.7981,-.3328;-.0785,1.7834,-1.4213;1.5471,.325,-.2724;.7566,2.6108,-.0709;.7707,.602,1.7133;-.2069,.66,2.2101;1.3436,1.5047,1.9676;1.3149,-.2564,2.1259;.3392,-2.0123,.268;1.3056,-2.1054,-.2462;-.2997,-2.8581,-.0142;.5015,-2.0474,1.3515;-.6298,-.7607,-1.6423;-1.3029,.06,-1.9194;-1.1358,-1.7056,-1.8777;.2908,-.695,-2.2404;</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">3</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="-2.1726521"
                        y3="1.8461483"
                        z3="-0.471982"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1759378"
                        y3="2.1655951"
                        z3="0.2490031"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4794075"
                        y3="-0.7016588"
                        z3="0.561489"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5732061"
                        y3="0.4890313"
                        z3="0.2195455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3262153"
                        y3="-0.7020179"
                        z3="-0.1568381"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.064695"
                        y3="1.7980506"
                        z3="-0.3328388"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.0785293"
                        y3="1.7833676"
                        z3="-1.4212957"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.5471267"
                        y3="0.3249907"
                        z3="-0.2724426"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.756592"
                        y3="2.6108253"
                        z3="-0.0709044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7707071"
                        y3="0.6019912"
                        z3="1.7133435"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2069062"
                        y3="0.6599722"
                        z3="2.2100918"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.3435641"
                        y3="1.504687"
                        z3="1.9676283"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3149243"
                        y3="-0.2564431"
                        z3="2.1258577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3392098"
                        y3="-2.0122793"
                        z3="0.2680445"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3056009"
                        y3="-2.1054369"
                        z3="-0.2461541"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2997094"
                        y3="-2.8581377"
                        z3="-0.0142075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.5015398"
                        y3="-2.0474166"
                        z3="1.3514868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.629809"
                        y3="-0.7606555"
                        z3="-1.6422837"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3029472"
                        y3="0.0599571"
                        z3="-1.919443"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1358313"
                        y3="-1.7056057"
                        z3="-1.8777215"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2907792"
                        y3="-0.6949648"
                        z3="-2.2403788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H12O3/c1-5(4-9-8)6(2,3)7/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,18,6,4,5,3,1,2/E:(2,3)/CRV:7.1,8.1/rA:21nO1OO1CCCHHHCHHHCHHHCHHH/rB:s1;;;s3s4;s2s4;s6;s4;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.1727,1.8461,-.472;-1.1759,2.1656,.249;-1.4794,-.7017,.5615;.5732,.489,.2195;-.3262,-.702,-.1568;.0647,1.7981,-.3328;-.0785,1.7834,-1.4213;1.5471,.325,-.2724;.7566,2.6108,-.0709;.7707,.602,1.7133;-.2069,.66,2.2101;1.3436,1.5047,1.9676;1.3149,-.2564,2.1259;.3392,-2.0123,.268;1.3056,-2.1054,-.2462;-.2997,-2.8581,-.0142;.5015,-2.0474,1.3515;-.6298,-.7607,-1.6423;-1.3029,.06,-1.9194;-1.1358,-1.7056,-1.8777;.2908,-.695,-2.2404;</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">-1209012.9516946618</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
