<?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="-1.1638419"
                        y3="1.3375465"
                        z3="-0.3322693"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1914152"
                        y3="0.3278025"
                        z3="-0.4258699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0736584"
                        y3="-0.5253037"
                        z3="0.5651556"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.029432"
                        y3="0.7033158"
                        z3="0.1465044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0053743"
                        y3="-0.7204527"
                        z3="-0.3721917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1438292"
                        y3="1.4898383"
                        z3="-0.5057133"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0949337"
                        y3="1.4302327"
                        z3="-1.5990377"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.116756"
                        y3="1.1035654"
                        z3="-0.1732631"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.0727409"
                        y3="2.5447304"
                        z3="-0.2083203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1187389"
                        y3="0.8337802"
                        z3="1.646619"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7209059"
                        y3="0.3149593"
                        z3="2.1186227"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0635346"
                        y3="1.8989656"
                        z3="1.9078014"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0733523"
                        y3="0.4395736"
                        z3="2.0211968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4550545"
                        y3="-1.834873"
                        z3="0.4836532"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0313383"
                        y3="-1.8028236"
                        z3="1.4647408"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.543971"
                        y3="-1.7610233"
                        z3="0.6317807"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2426362"
                        y3="-2.8003758"
                        z3="0.0097918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3472079"
                        y3="-0.8663923"
                        z3="-1.6764782"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3530807"
                        y3="0.0027426"
                        z3="-2.3442389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6908721"
                        y3="-0.2605419"
                        z3="-1.2191192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3772843"
                        y3="-1.8552664"
                        z3="-2.1393648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" 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/C6H12O3/c1-5(2)6(3,4)8-9-7/h9H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,6,10,5,4,3,1,2/E:(3,4)/CRV:1.3,5.3,7.1,9.3/rA:21nOO3O1CC3CHHHCHHHCHHHC3HHH/rB:s1;s2;s1;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s2;s18;/rC:-1.1638,1.3375,-.3323;-2.1914,.3278,-.4259;-2.0737,-.5253,.5652;.0294,.7033,.1465;-.0054,-.7205,-.3722;1.1438,1.4898,-.5057;1.0949,1.4302,-1.599;2.1168,1.1036,-.1733;1.0727,2.5447,-.2083;.1187,.8338,1.6466;-.7209,.315,2.1186;.0635,1.899,1.9078;1.0734,.4396,2.0212;.4551,-1.8349,.4837;-.0313,-1.8028,1.4647;1.544,-1.761,.6318;.2426,-2.8004,.0098;-.3472,-.8664,-1.6765;-.3531,.0027,-2.3442;-1.6909,-.2605,-1.2191;-.3773,-1.8553,-2.1394;</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="-1.1638419"
                        y3="1.3375465"
                        z3="-0.3322693"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1914152"
                        y3="0.3278025"
                        z3="-0.4258699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0736584"
                        y3="-0.5253037"
                        z3="0.5651556"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.029432"
                        y3="0.7033158"
                        z3="0.1465044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0053743"
                        y3="-0.7204527"
                        z3="-0.3721917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1438292"
                        y3="1.4898383"
                        z3="-0.5057133"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0949337"
                        y3="1.4302327"
                        z3="-1.5990377"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.116756"
                        y3="1.1035654"
                        z3="-0.1732631"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.0727409"
                        y3="2.5447304"
                        z3="-0.2083203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1187389"
                        y3="0.8337802"
                        z3="1.646619"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7209059"
                        y3="0.3149593"
                        z3="2.1186227"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0635346"
                        y3="1.8989656"
                        z3="1.9078014"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0733523"
                        y3="0.4395736"
                        z3="2.0211968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4550545"
                        y3="-1.834873"
                        z3="0.4836532"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0313383"
                        y3="-1.8028236"
                        z3="1.4647408"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.543971"
                        y3="-1.7610233"
                        z3="0.6317807"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2426362"
                        y3="-2.8003758"
                        z3="0.0097918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3472079"
                        y3="-0.8663923"
                        z3="-1.6764782"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3530807"
                        y3="0.0027426"
                        z3="-2.3442389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6908721"
                        y3="-0.2605419"
                        z3="-1.2191192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3772843"
                        y3="-1.8552664"
                        z3="-2.1393648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" 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/C6H12O3/c1-5(2)6(3,4)8-9-7/h9H,1H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,6,10,5,4,3,1,2/E:(3,4)/CRV:1.3,5.3,7.1,9.3/rA:21nOO3O1CC3CHHHCHHHCHHHC3HHH/rB:s1;s2;s1;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s2;s18;/rC:-1.1638,1.3375,-.3323;-2.1914,.3278,-.4259;-2.0737,-.5253,.5652;.0294,.7033,.1465;-.0054,-.7205,-.3722;1.1438,1.4898,-.5057;1.0949,1.4302,-1.599;2.1168,1.1036,-.1733;1.0727,2.5447,-.2083;.1187,.8338,1.6466;-.7209,.315,2.1186;.0635,1.899,1.9078;1.0734,.4396,2.0212;.4551,-1.8349,.4837;-.0313,-1.8028,1.4647;1.544,-1.761,.6318;.2426,-2.8004,.0098;-.3472,-.8664,-1.6765;-.3531,.0027,-2.3442;-1.6909,-.2605,-1.2191;-.3773,-1.8553,-2.1394;</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">-1209124.575883297</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
