<?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="-2.6153844"
                        y3="-0.9875843"
                        z3="-2.0001135"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5773982"
                        y3="0.1962185"
                        z3="-1.3271094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9279116"
                        y3="-0.0354983"
                        z3="-0.0255762"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.891052"
                        y3="0.5689616"
                        z3="0.7379334"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1607885"
                        y3="-0.4122789"
                        z3="1.1919895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4427366"
                        y3="1.4025727"
                        z3="-0.4195671"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4497561"
                        y3="0.9886948"
                        z3="-0.9214545"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2606897"
                        y3="1.5255015"
                        z3="-1.1453036"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.1701545"
                        y3="2.4141576"
                        z3="-0.0815714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1925693"
                        y3="0.9282233"
                        z3="1.3743945"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.4292168"
                        y3="0.2751475"
                        z3="2.2226541"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1625265"
                        y3="1.967895"
                        z3="1.7332538"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.0109435"
                        y3="0.8625756"
                        z3="0.6418269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5665651"
                        y3="-1.391677"
                        z3="1.6464069"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.301931"
                        y3="-1.2286717"
                        z3="2.4418881"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4587734"
                        y3="-2.4085387"
                        z3="1.2547015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1102301"
                        y3="-0.3804745"
                        z3="0.3756904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2051685"
                        y3="-1.0900422"
                        z3="-1.8730619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7304976"
                        y3="-0.4498495"
                        z3="-2.6119621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6512699"
                        y3="-1.2354936"
                        z3="-1.9884225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0028763"
                        y3="-1.5098394"
                        z3="-1.2265967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" 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 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/C5H8.CH2.H2O3/c1-4-5(2)3;;1-3-2/h1H2,2-3H3;1H2;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4;18;1,3,2/E:(2,3);;(1,2)/CRV:1.3,4.2,5.3;1.2;/rA:21nOOOC3C2CHHHCHHHC3HHHC2HHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s3;;s18;s1;s18;/rC:-2.6154,-.9876,-2.0001;-2.5774,.1962,-1.3271;-2.9279,-.0355,-.0256;.8911,.569,.7379;.1608,-.4123,1.192;.4427,1.4026,-.4196;-.4498,.9887,-.9215;1.2607,1.5255,-1.1453;.1702,2.4142,-.0816;2.1926,.9282,1.3744;2.4292,.2751,2.2227;2.1625,1.9679,1.7333;3.0109,.8626,.6418;-.5666,-1.3917,1.6464;-1.3019,-1.2287,2.4419;-.4588,-2.4085,1.2547;-2.1102,-.3805,.3757;.2052,-1.09,-1.8731;.7305,-.4498,-2.612;-1.6513,-1.2355,-1.9884;1.0029,-1.5098,-1.2266;</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="-2.6153844"
                        y3="-0.9875843"
                        z3="-2.0001135"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5773982"
                        y3="0.1962185"
                        z3="-1.3271094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9279116"
                        y3="-0.0354983"
                        z3="-0.0255762"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.891052"
                        y3="0.5689616"
                        z3="0.7379334"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1607885"
                        y3="-0.4122789"
                        z3="1.1919895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4427366"
                        y3="1.4025727"
                        z3="-0.4195671"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.4497561"
                        y3="0.9886948"
                        z3="-0.9214545"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2606897"
                        y3="1.5255015"
                        z3="-1.1453036"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.1701545"
                        y3="2.4141576"
                        z3="-0.0815714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1925693"
                        y3="0.9282233"
                        z3="1.3743945"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.4292168"
                        y3="0.2751475"
                        z3="2.2226541"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1625265"
                        y3="1.967895"
                        z3="1.7332538"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.0109435"
                        y3="0.8625756"
                        z3="0.6418269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5665651"
                        y3="-1.391677"
                        z3="1.6464069"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.301931"
                        y3="-1.2286717"
                        z3="2.4418881"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4587734"
                        y3="-2.4085387"
                        z3="1.2547015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1102301"
                        y3="-0.3804745"
                        z3="0.3756904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2051685"
                        y3="-1.0900422"
                        z3="-1.8730619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7304976"
                        y3="-0.4498495"
                        z3="-2.6119621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6512699"
                        y3="-1.2354936"
                        z3="-1.9884225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0028763"
                        y3="-1.5098394"
                        z3="-1.2265967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" 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 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/C5H8.CH2.H2O3/c1-4-5(2)3;;1-3-2/h1H2,2-3H3;1H2;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4;18;1,3,2/E:(2,3);;(1,2)/CRV:1.3,4.2,5.3;1.2;/rA:21nOOOC3C2CHHHCHHHC3HHHC2HHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s3;;s18;s1;s18;/rC:-2.6154,-.9876,-2.0001;-2.5774,.1962,-1.3271;-2.9279,-.0355,-.0256;.8911,.569,.7379;.1608,-.4123,1.192;.4427,1.4026,-.4196;-.4498,.9887,-.9215;1.2607,1.5255,-1.1453;.1702,2.4142,-.0816;2.1926,.9282,1.3744;2.4292,.2751,2.2227;2.1625,1.9679,1.7333;3.0109,.8626,.6418;-.5666,-1.3917,1.6464;-1.3019,-1.2287,2.4419;-.4588,-2.4085,1.2547;-2.1102,-.3805,.3757;.2052,-1.09,-1.8731;.7305,-.4498,-2.612;-1.6513,-1.2355,-1.9884;1.0029,-1.5098,-1.2266;</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">-1208807.397119916</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
