<?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="-1.8487154"
                        y3="-0.6807773"
                        z3="-0.8779754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6208422"
                        y3="0.9065853"
                        z3="-1.7425459"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4529948"
                        y3="1.0809724"
                        z3="-2.0638549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2611726"
                        y3="0.1251942"
                        z3="0.5628247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.763589"
                        y3="-0.8757657"
                        z3="-0.2725395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1483475"
                        y3="1.2642439"
                        z3="0.9297098"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.914266"
                        y3="2.1793641"
                        z3="0.3682929"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.042033"
                        y3="1.4909612"
                        z3="2.0000892"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1909702"
                        y3="1.0139436"
                        z3="0.6966578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8564296"
                        y3="-0.1651548"
                        z3="1.4973625"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.5230387"
                        y3="-0.9630481"
                        z3="1.1473665"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4343866"
                        y3="-0.4894134"
                        z3="2.4617126"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4596525"
                        y3="0.733736"
                        z3="1.694601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0134289"
                        y3="-2.1388924"
                        z3="-0.5409449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0339155"
                        y3="-2.77068"
                        z3="0.3572658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0194964"
                        y3="-1.9465208"
                        z3="-0.8692975"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5384817"
                        y3="-2.6870045"
                        z3="-1.3310058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1189329"
                        y3="0.9204496"
                        z3="-1.0074555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1828882"
                        y3="1.8108166"
                        z3="-0.3765227"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.478476"
                        y3="1.1199399"
                        z3="-2.0198361"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.687625"
                        y3="0.0710501"
                        z3="-0.6139044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C5H9O.CH3.O2/c1-4(2)5(3)6;;1-2/h1-3H3;1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,1;18;2,3/E:(1,2);;(1,2)/CRV:4.3,5.3,6.1;1.3;1.1,2.1/rA:21nO1O1O1C3C3CHHHCHHHCHHHC3HHH/rB:;s2;;s1s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s18;/rC:-1.8487,-.6808,-.878;-1.6208,.9066,-1.7425;-.453,1.081,-2.0639;-.2612,.1252,.5628;-.7636,-.8758,-.2725;-1.1483,1.2642,.9297;-.9143,2.1794,.3683;-1.042,1.491,2.0001;-2.191,1.0139,.6967;.8564,-.1652,1.4974;1.523,-.963,1.1474;.4344,-.4894,2.4617;1.4597,.7337,1.6946;-.0134,-2.1389,-.5409;.0339,-2.7707,.3573;1.0195,-1.9465,-.8693;-.5385,-2.687,-1.331;1.1189,.9204,-1.0075;1.1829,1.8108,-.3765;1.4785,1.1199,-2.0198;1.6876,.0711,-.6139;</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="-1.8487154"
                        y3="-0.6807773"
                        z3="-0.8779754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6208422"
                        y3="0.9065853"
                        z3="-1.7425459"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4529948"
                        y3="1.0809724"
                        z3="-2.0638549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2611726"
                        y3="0.1251942"
                        z3="0.5628247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.763589"
                        y3="-0.8757657"
                        z3="-0.2725395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1483475"
                        y3="1.2642439"
                        z3="0.9297098"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.914266"
                        y3="2.1793641"
                        z3="0.3682929"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.042033"
                        y3="1.4909612"
                        z3="2.0000892"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1909702"
                        y3="1.0139436"
                        z3="0.6966578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8564296"
                        y3="-0.1651548"
                        z3="1.4973625"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.5230387"
                        y3="-0.9630481"
                        z3="1.1473665"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4343866"
                        y3="-0.4894134"
                        z3="2.4617126"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4596525"
                        y3="0.733736"
                        z3="1.694601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0134289"
                        y3="-2.1388924"
                        z3="-0.5409449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0339155"
                        y3="-2.77068"
                        z3="0.3572658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0194964"
                        y3="-1.9465208"
                        z3="-0.8692975"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5384817"
                        y3="-2.6870045"
                        z3="-1.3310058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1189329"
                        y3="0.9204496"
                        z3="-1.0074555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1828882"
                        y3="1.8108166"
                        z3="-0.3765227"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.478476"
                        y3="1.1199399"
                        z3="-2.0198361"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.687625"
                        y3="0.0710501"
                        z3="-0.6139044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C5H9O.CH3.O2/c1-4(2)5(3)6;;1-2/h1-3H3;1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,1;18;2,3/E:(1,2);;(1,2)/CRV:4.3,5.3,6.1;1.3;1.1,2.1/rA:21nO1O1O1C3C3CHHHCHHHCHHHC3HHH/rB:;s2;;s1s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s18;/rC:-1.8487,-.6808,-.878;-1.6208,.9066,-1.7425;-.453,1.081,-2.0639;-.2612,.1252,.5628;-.7636,-.8758,-.2725;-1.1483,1.2642,.9297;-.9143,2.1794,.3683;-1.042,1.491,2.0001;-2.191,1.0139,.6967;.8564,-.1652,1.4974;1.523,-.963,1.1474;.4344,-.4894,2.4617;1.4597,.7337,1.6946;-.0134,-2.1389,-.5409;.0339,-2.7707,.3573;1.0195,-1.9465,-.8693;-.5385,-2.687,-1.331;1.1189,.9204,-1.0075;1.1829,1.8108,-.3765;1.4785,1.1199,-2.0198;1.6876,.0711,-.6139;</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">-1209031.4564631586</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
