<?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="-0.9565573"
                        y3="0.916768"
                        z3="-0.9224882"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0168343"
                        y3="1.7638329"
                        z3="-0.5730676"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.6562953"
                        y3="0.5822284"
                        z3="-0.0430244"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0032041"
                        y3="0.6893922"
                        z3="1.4029991"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.7655416"
                        y3="1.4659143"
                        z3="1.5469593"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.1162377"
                        y3="0.944812"
                        z3="1.9960253"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.4081966"
                        y3="-0.2654403"
                        z3="1.7615914"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4463257"
                        y3="-0.1698097"
                        z3="-0.4554429"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3627316"
                        y3="-1.6815417"
                        z3="-0.7041506"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.516213"
                        y3="0.3042089"
                        z3="-0.6763968"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2242797"
                        y3="-0.0430872"
                        z3="2.9799558"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4497334"
                        y3="-2.1651306"
                        z3="-1.0097025"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1061648"
                        y3="-1.1364324"
                        z3="-1.6370935"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0806101"
                        y3="-0.5977898"
                        z3="-0.877414"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6950468"
                        y3="0.5294046"
                        z3="-1.6190954"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9377637"
                        y3="1.298217"
                        z3="-1.8271015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0816039"
                        y3="0.1758319"
                        z3="-2.5846889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5150987"
                        y3="0.9746977"
                        z3="-1.045655"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4198719"
                        y3="-1.020327"
                        z3="0.3322799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9212761"
                        y3="-1.8788656"
                        z3="0.779028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5864793"
                        y3="-0.1639348"
                        z3="2.3121947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2302085"
                        y3="-0.5229488"
                        z3="0.8642881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a20" 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/C3H4O2.C3H6O2.2H/c1-3-2-4-5-3;1-3(2)5-4;;/h3H,1H3;4H,1H2,2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,15,14,12,13;11;21/CRV:2.2;1.3,3.3;;/rA:22nOOCCHHHC2HHH0OOC3CHHHC3HH0H/rB:s1;s2;s3;s4;s4;s4;s1s3;;s3;;s9;s12;s13;s14;s15;s15;s15;s14;s19;;s19;/rC:-.9566,.9168,-.9225;-2.0168,1.7638,-.5731;-2.6563,.5822,-.043;-3.0032,.6894,1.403;-3.7655,1.4659,1.547;-2.1162,.9448,1.996;-3.4082,-.2654,1.7616;-1.4463,-.1698,-.4554;-.3627,-1.6815,-.7042;-3.5162,.3042,-.6764;.2243,-.0431,2.98;.4497,-2.1651,-1.0097;1.1062,-1.1364,-1.6371;2.0806,-.5978,-.8774;2.695,.5294,-1.6191;1.9378,1.2982,-1.8271;3.0816,.1758,-2.5847;3.5151,.9747,-1.0457;2.4199,-1.0203,.3323;1.9213,-1.8789,.779;.5865,-.1639,2.3122;3.2302,-.5229,.8643;</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="-0.9565573"
                        y3="0.916768"
                        z3="-0.9224882"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0168343"
                        y3="1.7638329"
                        z3="-0.5730676"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.6562953"
                        y3="0.5822284"
                        z3="-0.0430244"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0032041"
                        y3="0.6893922"
                        z3="1.4029991"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.7655416"
                        y3="1.4659143"
                        z3="1.5469593"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.1162377"
                        y3="0.944812"
                        z3="1.9960253"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.4081966"
                        y3="-0.2654403"
                        z3="1.7615914"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4463257"
                        y3="-0.1698097"
                        z3="-0.4554429"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.3627316"
                        y3="-1.6815417"
                        z3="-0.7041506"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.516213"
                        y3="0.3042089"
                        z3="-0.6763968"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2242797"
                        y3="-0.0430872"
                        z3="2.9799558"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4497334"
                        y3="-2.1651306"
                        z3="-1.0097025"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1061648"
                        y3="-1.1364324"
                        z3="-1.6370935"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0806101"
                        y3="-0.5977898"
                        z3="-0.877414"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6950468"
                        y3="0.5294046"
                        z3="-1.6190954"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9377637"
                        y3="1.298217"
                        z3="-1.8271015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0816039"
                        y3="0.1758319"
                        z3="-2.5846889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5150987"
                        y3="0.9746977"
                        z3="-1.045655"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4198719"
                        y3="-1.020327"
                        z3="0.3322799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9212761"
                        y3="-1.8788656"
                        z3="0.779028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5864793"
                        y3="-0.1639348"
                        z3="2.3121947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2302085"
                        y3="-0.5229488"
                        z3="0.8642881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a20" 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/C3H4O2.C3H6O2.2H/c1-3-2-4-5-3;1-3(2)5-4;;/h3H,1H3;4H,1H2,2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,15,14,12,13;11;21/CRV:2.2;1.3,3.3;;/rA:22nOOCCHHHC2HHH0OOC3CHHHC3HH0H/rB:s1;s2;s3;s4;s4;s4;s1s3;;s3;;s9;s12;s13;s14;s15;s15;s15;s14;s19;;s19;/rC:-.9566,.9168,-.9225;-2.0168,1.7638,-.5731;-2.6563,.5822,-.043;-3.0032,.6894,1.403;-3.7655,1.4659,1.547;-2.1162,.9448,1.996;-3.4082,-.2654,1.7616;-1.4463,-.1698,-.4554;-.3627,-1.6815,-.7042;-3.5162,.3042,-.6764;.2243,-.0431,2.98;.4497,-2.1651,-1.0097;1.1062,-1.1364,-1.6371;2.0806,-.5978,-.8774;2.695,.5294,-1.6191;1.9378,1.2982,-1.8271;3.0816,.1758,-2.5847;3.5151,.9747,-1.0457;2.4199,-1.0203,.3323;1.9213,-1.8789,.779;.5865,-.1639,2.3122;3.2302,-.5229,.8643;</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">-1406184.737305213</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
