<?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="-0.6757519"
                        y3="0.5352962"
                        z3="0.7358733"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4229574"
                        y3="0.0823094"
                        z3="1.8226286"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8113422"
                        y3="-0.2414608"
                        z3="-0.4636922"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.8607403"
                        y3="0.3842528"
                        z3="-1.3615989"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.5511866"
                        y3="-1.037579"
                        z3="-0.3464345"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.5019464"
                        y3="0.5513776"
                        z3="-0.1359227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3923665"
                        y3="-0.3265287"
                        z3="0.3293288"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.6990264"
                        y3="0.4077972"
                        z3="-1.0857095"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.7286392"
                        y3="-0.3554647"
                        z3="0.5055273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H4O3/c3-5-1-2(5)4-6-2/h4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,7,2,6,1,9/CRV:3.1,4.3,5.3,6.2/rA:9nO3O1CHHO3CHH2/rB:s1;s1;s3;s3;;s1s3s6;s6;s6s7;/rC:-.6758,.5353,.7359;-1.423,.0823,1.8226;-.8113,-.2415,-.4637;-.8607,.3843,-1.3616;-1.5512,-1.0376,-.3464;1.5019,.5514,-.1359;.3924,-.3265,.3293;1.699,.4078,-1.0857;1.7286,-.3555,.5055;</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="-0.6757519"
                        y3="0.5352962"
                        z3="0.7358733"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4229574"
                        y3="0.0823094"
                        z3="1.8226286"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8113422"
                        y3="-0.2414608"
                        z3="-0.4636922"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.8607403"
                        y3="0.3842528"
                        z3="-1.3615989"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.5511866"
                        y3="-1.037579"
                        z3="-0.3464345"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.5019464"
                        y3="0.5513776"
                        z3="-0.1359227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3923665"
                        y3="-0.3265287"
                        z3="0.3293288"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.6990264"
                        y3="0.4077972"
                        z3="-1.0857095"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.7286392"
                        y3="-0.3554647"
                        z3="0.5055273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H4O3/c3-5-1-2(5)4-6-2/h4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,7,2,6,1,9/CRV:3.1,4.3,5.3,6.2/rA:9nO3O1CHHO3CHH2/rB:s1;s1;s3;s3;;s1s3s6;s6;s6s7;/rC:-.6758,.5353,.7359;-1.423,.0823,1.8226;-.8113,-.2415,-.4637;-.8607,.3843,-1.3616;-1.5512,-1.0376,-.3464;1.5019,.5514,-.1359;.3924,-.3265,.3293;1.699,.4078,-1.0857;1.7286,-.3555,.5055;</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">-796881.5521112513</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
