<?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="-0.8018836"
                        y3="-0.5236605"
                        z3="1.3009533"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9553465"
                        y3="-1.0854397"
                        z3="-2.0878444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9064849"
                        y3="-1.182953"
                        z3="-3.3891204"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2356737"
                        y3="0.2653354"
                        z3="2.2222343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.386363"
                        y3="-0.0527724"
                        z3="-1.4690346"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3040603"
                        y3="1.5540126"
                        z3="1.7082357"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0817412"
                        y3="1.3726814"
                        z3="0.9507335"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7377817"
                        y3="2.1553631"
                        z3="2.5147273"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.4949897"
                        y3="2.1375005"
                        z3="1.2263868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1794053"
                        y3="-0.1022564"
                        z3="3.4960426"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6004405"
                        y3="-1.0588423"
                        z3="3.8093004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7414073"
                        y3="-0.1396576"
                        z3="0.3900493"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2792614"
                        y3="0.5460696"
                        z3="4.2417214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2599744"
                        y3="-1.8573596"
                        z3="-1.1814988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1329683"
                        y3="-2.0368758"
                        z3="-0.1759955"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2500838"
                        y3="-1.3796546"
                        z3="-1.1947288"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2319599"
                        y3="-2.7063377"
                        z3="-1.8731595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2470059"
                        y3="0.8533565"
                        z3="-2.4143487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8316645"
                        y3="1.6291935"
                        z3="-1.9095585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5908861"
                        y3="1.307189"
                        z3="-2.9730513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8023158"
                        y3="0.3051081"
                        z3="-3.1920439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a2" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C3H6O2.C3H6O/c1-3-5(2)4;1-3(2)4/h1-2H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,5,3,2;10,6,4,1/CRV:3.2,4.1,5.3;1.3,3.3/rA:21nOO3O1C3C2CHHHC3HHHCHHHCHHH/rB:;s2;s1;s2;s4;s6;s6;s6;s4;s10;s1;s10;s2;s14;s14;s14;s5;s18;s18;s18;/rC:-.8019,-.5237,1.301;-.9553,-1.0854,-2.0878;-.9065,-1.183,-3.3891;-.2357,.2653,2.2222;-.3864,-.0528,-1.469;.3041,1.554,1.7082;1.0817,1.3727,.9507;.7378,2.1554,2.5147;-.495,2.1375,1.2264;-.1794,-.1023,3.496;-.6004,-1.0588,3.8093;-.7414,-.1397,.39;.2793,.5461,4.2417;.26,-1.8574,-1.1815;-.133,-2.0369,-.176;1.2501,-1.3797,-1.1947;.232,-2.7063,-1.8732;.247,.8534,-2.4143;.8317,1.6292,-1.9096;-.5909,1.3072,-2.9731;.8023,.3051,-3.192;</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="-0.8018836"
                        y3="-0.5236605"
                        z3="1.3009533"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9553465"
                        y3="-1.0854397"
                        z3="-2.0878444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9064849"
                        y3="-1.182953"
                        z3="-3.3891204"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2356737"
                        y3="0.2653354"
                        z3="2.2222343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.386363"
                        y3="-0.0527724"
                        z3="-1.4690346"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3040603"
                        y3="1.5540126"
                        z3="1.7082357"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0817412"
                        y3="1.3726814"
                        z3="0.9507335"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7377817"
                        y3="2.1553631"
                        z3="2.5147273"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.4949897"
                        y3="2.1375005"
                        z3="1.2263868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1794053"
                        y3="-0.1022564"
                        z3="3.4960426"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6004405"
                        y3="-1.0588423"
                        z3="3.8093004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.7414073"
                        y3="-0.1396576"
                        z3="0.3900493"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2792614"
                        y3="0.5460696"
                        z3="4.2417214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2599744"
                        y3="-1.8573596"
                        z3="-1.1814988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1329683"
                        y3="-2.0368758"
                        z3="-0.1759955"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2500838"
                        y3="-1.3796546"
                        z3="-1.1947288"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2319599"
                        y3="-2.7063377"
                        z3="-1.8731595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2470059"
                        y3="0.8533565"
                        z3="-2.4143487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8316645"
                        y3="1.6291935"
                        z3="-1.9095585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5908861"
                        y3="1.307189"
                        z3="-2.9730513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8023158"
                        y3="0.3051081"
                        z3="-3.1920439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a2" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C3H6O2.C3H6O/c1-3-5(2)4;1-3(2)4/h1-2H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,5,3,2;10,6,4,1/CRV:3.2,4.1,5.3;1.3,3.3/rA:21nOO3O1C3C2CHHHC3HHHCHHHCHHH/rB:;s2;s1;s2;s4;s6;s6;s6;s4;s10;s1;s10;s2;s14;s14;s14;s5;s18;s18;s18;/rC:-.8019,-.5237,1.301;-.9553,-1.0854,-2.0878;-.9065,-1.183,-3.3891;-.2357,.2653,2.2222;-.3864,-.0528,-1.469;.3041,1.554,1.7082;1.0817,1.3727,.9507;.7378,2.1554,2.5147;-.495,2.1375,1.2264;-.1794,-.1023,3.496;-.6004,-1.0588,3.8093;-.7414,-.1397,.39;.2793,.5461,4.2417;.26,-1.8574,-1.1815;-.133,-2.0369,-.176;1.2501,-1.3797,-1.1947;.232,-2.7063,-1.8732;.247,.8534,-2.4143;.8317,1.6292,-1.9096;-.5909,1.3072,-2.9731;.8023,.3051,-3.192;</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">-1208989.4282186434</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
