<?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="-2.033739"
                        y3="-0.3369834"
                        z3="1.4945753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4401435"
                        y3="0.2611354"
                        z3="0.476407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4909393"
                        y3="1.6354419"
                        z3="0.2626645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1276422"
                        y3="0.7274504"
                        z3="-0.1742721"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1194949"
                        y3="-0.6758549"
                        z3="0.0514238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1235097"
                        y3="1.5928184"
                        z3="0.490411"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1100192"
                        y3="1.3760414"
                        z3="0.0508411"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.1899832"
                        y3="1.3688987"
                        z3="1.561772"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.8913498"
                        y3="2.6557196"
                        z3="0.3630728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8863066"
                        y3="1.4244148"
                        z3="-0.9657064"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7890246"
                        y3="-0.6627757"
                        z3="0.8833364"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4962369"
                        y3="0.8186612"
                        z3="-1.6500139"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5711397"
                        y3="2.363463"
                        z3="-1.4444586"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4055436"
                        y3="-1.5623011"
                        z3="-1.0537181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.376855"
                        y3="-1.2211198"
                        z3="-1.4313439"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5568949"
                        y3="-2.5798851"
                        z3="-0.6692035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.298016"
                        y3="-1.6318701"
                        z3="-1.8981758"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3128053"
                        y3="-1.2587807"
                        z3="0.7701848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2145733"
                        y3="-1.2655655"
                        z3="0.1367411"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1031313"
                        y3="-2.300789"
                        z3="1.0463545"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5562981"
                        y3="-0.7281194"
                        z3="1.6991077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a12" 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 a20" 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/C6H12O.O2/c1-5(2)6(3)4-7;1-2/h5H,4H2,1-3H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3;1,2/E:(1,2);(1,2)/CRV:6.3,7.1;1.1,2.1/rA:21nO1O1O1C3CCHHHCHHHCHHHCHHH/rB:s1;;;s4;s4;s6;s6;s6;s3s4;s5;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.0337,-.337,1.4946;-2.4401,.2611,.4764;-1.4909,1.6354,.2627;.1276,.7275,-.1743;.1195,-.6759,.0514;1.1235,1.5928,.4904;2.11,1.376,.0508;1.19,1.3689,1.5618;.8913,2.6557,.3631;-.8863,1.4244,-.9657;-.789,-.6628,.8833;-1.4962,.8187,-1.65;-.5711,2.3635,-1.4445;-.4055,-1.5623,-1.0537;-1.3769,-1.2211,-1.4313;-.5569,-2.5799,-.6692;.298,-1.6319,-1.8982;1.3128,-1.2588,.7702;2.2146,-1.2656,.1367;1.1031,-2.3008,1.0464;1.5563,-.7281,1.6991;</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="-2.033739"
                        y3="-0.3369834"
                        z3="1.4945753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4401435"
                        y3="0.2611354"
                        z3="0.476407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4909393"
                        y3="1.6354419"
                        z3="0.2626645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1276422"
                        y3="0.7274504"
                        z3="-0.1742721"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1194949"
                        y3="-0.6758549"
                        z3="0.0514238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1235097"
                        y3="1.5928184"
                        z3="0.490411"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1100192"
                        y3="1.3760414"
                        z3="0.0508411"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.1899832"
                        y3="1.3688987"
                        z3="1.561772"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.8913498"
                        y3="2.6557196"
                        z3="0.3630728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8863066"
                        y3="1.4244148"
                        z3="-0.9657064"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7890246"
                        y3="-0.6627757"
                        z3="0.8833364"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4962369"
                        y3="0.8186612"
                        z3="-1.6500139"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5711397"
                        y3="2.363463"
                        z3="-1.4444586"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4055436"
                        y3="-1.5623011"
                        z3="-1.0537181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.376855"
                        y3="-1.2211198"
                        z3="-1.4313439"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5568949"
                        y3="-2.5798851"
                        z3="-0.6692035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.298016"
                        y3="-1.6318701"
                        z3="-1.8981758"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3128053"
                        y3="-1.2587807"
                        z3="0.7701848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2145733"
                        y3="-1.2655655"
                        z3="0.1367411"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1031313"
                        y3="-2.300789"
                        z3="1.0463545"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5562981"
                        y3="-0.7281194"
                        z3="1.6991077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a12" 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 a20" 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/C6H12O.O2/c1-5(2)6(3)4-7;1-2/h5H,4H2,1-3H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3;1,2/E:(1,2);(1,2)/CRV:6.3,7.1;1.1,2.1/rA:21nO1O1O1C3CCHHHCHHHCHHHCHHH/rB:s1;;;s4;s4;s6;s6;s6;s3s4;s5;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.0337,-.337,1.4946;-2.4401,.2611,.4764;-1.4909,1.6354,.2627;.1276,.7275,-.1743;.1195,-.6759,.0514;1.1235,1.5928,.4904;2.11,1.376,.0508;1.19,1.3689,1.5618;.8913,2.6557,.3631;-.8863,1.4244,-.9657;-.789,-.6628,.8833;-1.4962,.8187,-1.65;-.5711,2.3635,-1.4445;-.4055,-1.5623,-1.0537;-1.3769,-1.2211,-1.4313;-.5569,-2.5799,-.6692;.298,-1.6319,-1.8982;1.3128,-1.2588,.7702;2.2146,-1.2656,.1367;1.1031,-2.3008,1.0464;1.5563,-.7281,1.6991;</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">-1209078.1453810134</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
