<?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="-1.4737611"
                        y3="0.4192809"
                        z3="-0.46838"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5279321"
                        y3="0.1254317"
                        z3="0.3744098"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.230228"
                        y3="0.7187388"
                        z3="1.4615649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1833578"
                        y3="0.7137259"
                        z3="0.1219147"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.396249"
                        y3="-0.571769"
                        z3="-0.5705907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4747025"
                        y3="1.8950795"
                        z3="-0.5006503"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.2018037"
                        y3="1.9940864"
                        z3="-1.555739"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.5678759"
                        y3="1.8203178"
                        z3="-0.4228998"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.139625"
                        y3="2.792568"
                        z3="0.0351046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9775876"
                        y3="0.4403604"
                        z3="2.0909185"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.7707901"
                        y3="0.3295282"
                        z3="3.1617206"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7108845"
                        y3="1.2545168"
                        z3="1.9619237"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4234575"
                        y3="-0.4981629"
                        z3="1.7202997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.670014"
                        y3="-1.777043"
                        z3="0.2524477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2549555"
                        y3="-2.3518839"
                        z3="0.3947726"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4026738"
                        y3="-2.4049745"
                        z3="-0.2700184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.1173105"
                        y3="-1.4734909"
                        z3="1.203749"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0369037"
                        y3="-0.7996509"
                        z3="-1.9763041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1376412"
                        y3="0.1319828"
                        z3="-2.5430148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6984989"
                        y3="-1.4374812"
                        z3="-2.4848324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0037979"
                        y3="-1.3211615"
                        z3="-1.9863963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" 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(2)6(3,8-4)9(5)7/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,2,3,1/E:(1,2)/CRV:7.1,9.3/rA:21nO3O1OCCCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1s4;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.4738,.4193,-.4684;-2.5279,.1254,.3744;-.2302,.7187,1.4616;-.1834,.7137,.1219;-.3962,-.5718,-.5706;.4747,1.8951,-.5007;.2018,1.9941,-1.5557;1.5679,1.8203,-.4229;.1396,2.7926,.0351;.9776,.4404,2.0909;.7708,.3295,3.1617;1.7109,1.2545,1.9619;1.4235,-.4982,1.7203;-.67,-1.777,.2524;.255,-2.3519,.3948;-1.4027,-2.405,-.27;-1.1173,-1.4735,1.2037;.0369,-.7997,-1.9763;.1376,.132,-2.543;-.6985,-1.4375,-2.4848;1.0038,-1.3212,-1.9864;</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="-1.4737611"
                        y3="0.4192809"
                        z3="-0.46838"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5279321"
                        y3="0.1254317"
                        z3="0.3744098"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.230228"
                        y3="0.7187388"
                        z3="1.4615649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1833578"
                        y3="0.7137259"
                        z3="0.1219147"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.396249"
                        y3="-0.571769"
                        z3="-0.5705907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4747025"
                        y3="1.8950795"
                        z3="-0.5006503"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.2018037"
                        y3="1.9940864"
                        z3="-1.555739"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.5678759"
                        y3="1.8203178"
                        z3="-0.4228998"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.139625"
                        y3="2.792568"
                        z3="0.0351046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9775876"
                        y3="0.4403604"
                        z3="2.0909185"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.7707901"
                        y3="0.3295282"
                        z3="3.1617206"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7108845"
                        y3="1.2545168"
                        z3="1.9619237"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4234575"
                        y3="-0.4981629"
                        z3="1.7202997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.670014"
                        y3="-1.777043"
                        z3="0.2524477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2549555"
                        y3="-2.3518839"
                        z3="0.3947726"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4026738"
                        y3="-2.4049745"
                        z3="-0.2700184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.1173105"
                        y3="-1.4734909"
                        z3="1.203749"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0369037"
                        y3="-0.7996509"
                        z3="-1.9763041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1376412"
                        y3="0.1319828"
                        z3="-2.5430148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6984989"
                        y3="-1.4374812"
                        z3="-2.4848324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0037979"
                        y3="-1.3211615"
                        z3="-1.9863963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" 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(2)6(3,8-4)9(5)7/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,2,3,1/E:(1,2)/CRV:7.1,9.3/rA:21nO3O1OCCCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1s4;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.4738,.4193,-.4684;-2.5279,.1254,.3744;-.2302,.7187,1.4616;-.1834,.7137,.1219;-.3962,-.5718,-.5706;.4747,1.8951,-.5007;.2018,1.9941,-1.5557;1.5679,1.8203,-.4229;.1396,2.7926,.0351;.9776,.4404,2.0909;.7708,.3295,3.1617;1.7109,1.2545,1.9619;1.4235,-.4982,1.7203;-.67,-1.777,.2524;.255,-2.3519,.3948;-1.4027,-2.405,-.27;-1.1173,-1.4735,1.2037;.0369,-.7997,-1.9763;.1376,.132,-2.543;-.6985,-1.4375,-2.4848;1.0038,-1.3212,-1.9864;</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">-1209339.1467963457</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
