<?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="-1.2053594"
                        y3="-2.3034016"
                        z3="0.628121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1780063"
                        y3="-1.3395189"
                        z3="0.6457996"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0213636"
                        y3="-0.4220005"
                        z3="-0.3023304"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.1155529"
                        y3="0.5723651"
                        z3="-0.2231339"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.1541743"
                        y3="1.0102536"
                        z3="0.7832347"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.0759056"
                        y3="0.0700661"
                        z3="-0.401659"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.9809857"
                        y3="1.3661086"
                        z3="-0.9651142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9985646"
                        y3="-0.3934763"
                        z3="-1.1653262"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.302356"
                        y3="-1.2316942"
                        z3="-1.2197574"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0653682"
                        y3="0.1920893"
                        z3="0.2563907"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.976955"
                        y3="0.3796855"
                        z3="-1.933577"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.7034797"
                        y3="-0.8697302"
                        z3="1.6795928"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7025532"
                        y3="0.3086023"
                        z3="1.0247317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3755186"
                        y3="0.311917"
                        z3="0.180861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3017144"
                        y3="1.6168859"
                        z3="-0.4630103"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4968235"
                        y3="1.6523784"
                        z3="-1.2107597"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2534494"
                        y3="1.817178"
                        z3="-0.971999"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1242085"
                        y3="2.4055068"
                        z3="0.2800641"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8699275"
                        y3="-0.7795153"
                        z3="0.5365279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4585017"
                        y3="-1.8556978"
                        z3="1.1255623"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7884304"
                        y3="-1.1651187"
                        z3="1.3149709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7862518"
                        y3="-1.342883"
                        z3="0.4008104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O2/c1-2-3-6-5-4;1-3(2)5-4/h3-4H,1H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,13,12,21;8,4,3,1,2/CRV:2.2,3.3,6.2;1.3,3.3/rA:22nOOC3CHHHC3HHHOOC2CHHHC3HH2H/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;;s10s12;;s14;s15;s15;s15;s14;s1;s12s19;s19;/rC:-1.2054,-2.3034,.6281;-2.178,-1.3395,.6458;-2.0214,-.422,-.3023;-3.1156,.5724,-.2231;-3.1542,1.0103,.7832;-4.0759,.0701,-.4017;-2.981,1.3661,-.9651;-.9986,-.3935,-1.1653;-.3024,-1.2317,-1.2198;.0654,.1921,.2564;-.977,.3797,-1.9336;.7035,-.8697,1.6796;.7026,.3086,1.0247;2.3755,.3119,.1809;2.3017,1.6169,-.463;1.4968,1.6524,-1.2108;3.2534,1.8172,-.972;2.1242,2.4055,.2801;2.8699,-.7795,.5365;-.4585,-1.8557,1.1256;1.7884,-1.1651,1.315;3.7863,-1.3429,.4008;</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="-1.2053594"
                        y3="-2.3034016"
                        z3="0.628121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1780063"
                        y3="-1.3395189"
                        z3="0.6457996"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0213636"
                        y3="-0.4220005"
                        z3="-0.3023304"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.1155529"
                        y3="0.5723651"
                        z3="-0.2231339"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.1541743"
                        y3="1.0102536"
                        z3="0.7832347"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.0759056"
                        y3="0.0700661"
                        z3="-0.401659"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.9809857"
                        y3="1.3661086"
                        z3="-0.9651142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9985646"
                        y3="-0.3934763"
                        z3="-1.1653262"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.302356"
                        y3="-1.2316942"
                        z3="-1.2197574"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0653682"
                        y3="0.1920893"
                        z3="0.2563907"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.976955"
                        y3="0.3796855"
                        z3="-1.933577"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.7034797"
                        y3="-0.8697302"
                        z3="1.6795928"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7025532"
                        y3="0.3086023"
                        z3="1.0247317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3755186"
                        y3="0.311917"
                        z3="0.180861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3017144"
                        y3="1.6168859"
                        z3="-0.4630103"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4968235"
                        y3="1.6523784"
                        z3="-1.2107597"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2534494"
                        y3="1.817178"
                        z3="-0.971999"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1242085"
                        y3="2.4055068"
                        z3="0.2800641"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8699275"
                        y3="-0.7795153"
                        z3="0.5365279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4585017"
                        y3="-1.8556978"
                        z3="1.1255623"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7884304"
                        y3="-1.1651187"
                        z3="1.3149709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7862518"
                        y3="-1.342883"
                        z3="0.4008104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O2/c1-2-3-6-5-4;1-3(2)5-4/h3-4H,1H3;4H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,13,12,21;8,4,3,1,2/CRV:2.2,3.3,6.2;1.3,3.3/rA:22nOOC3CHHHC3HHHOOC2CHHHC3HH2H/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;;s10s12;;s14;s15;s15;s15;s14;s1;s12s19;s19;/rC:-1.2054,-2.3034,.6281;-2.178,-1.3395,.6458;-2.0214,-.422,-.3023;-3.1156,.5724,-.2231;-3.1542,1.0103,.7832;-4.0759,.0701,-.4017;-2.981,1.3661,-.9651;-.9986,-.3935,-1.1653;-.3024,-1.2317,-1.2198;.0654,.1921,.2564;-.977,.3797,-1.9336;.7035,-.8697,1.6796;.7026,.3086,1.0247;2.3755,.3119,.1809;2.3017,1.6169,-.463;1.4968,1.6524,-1.2108;3.2534,1.8172,-.972;2.1242,2.4055,.2801;2.8699,-.7795,.5365;-.4585,-1.8557,1.1256;1.7884,-1.1651,1.315;3.7863,-1.3429,.4008;</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">-1406249.9126816401</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
