<?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="-0.691272"
                        y3="0.0613274"
                        z3="-0.2057385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8843772"
                        y3="0.57314"
                        z3="1.1338709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4054688"
                        y3="0.3220608"
                        z3="0.3144055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2614418"
                        y3="-0.3006466"
                        z3="0.5341281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0247576"
                        y3="0.1730747"
                        z3="-0.998193"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.1727164"
                        y3="-1.0480567"
                        z3="1.3332971"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.3107975"
                        y3="-0.771488"
                        z3="-1.470496"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.5660818"
                        y3="-0.0907653"
                        z3="0.96444"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.9665489"
                        y3="1.0813537"
                        z3="-1.6057142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H3O2.HO/c3-2-1-4-2;/h2H,1H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,3;2/CRV:3.1;1.1/rA:9nO1O1OCCHHHH/rB:;;s1s3;s3s4;s4;s5;s2;s5;/rC:-.6913,.0613,-.2057;-1.8844,.5731,1.1339;1.4055,.3221,.3144;.2614,-.3006,.5341;1.0248,.1731,-.9982;.1727,-1.0481,1.3333;1.3108,-.7715,-1.4705;-2.5661,-.0908,.9644;.9665,1.0814,-1.6057;</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="-0.691272"
                        y3="0.0613274"
                        z3="-0.2057385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8843772"
                        y3="0.57314"
                        z3="1.1338709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4054688"
                        y3="0.3220608"
                        z3="0.3144055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2614418"
                        y3="-0.3006466"
                        z3="0.5341281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0247576"
                        y3="0.1730747"
                        z3="-0.998193"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.1727164"
                        y3="-1.0480567"
                        z3="1.3332971"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.3107975"
                        y3="-0.771488"
                        z3="-1.470496"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.5660818"
                        y3="-0.0907653"
                        z3="0.96444"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.9665489"
                        y3="1.0813537"
                        z3="-1.6057142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H3O2.HO/c3-2-1-4-2;/h2H,1H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,3;2/CRV:3.1;1.1/rA:9nO1O1OCCHHHH/rB:;;s1s3;s3s4;s4;s5;s2;s5;/rC:-.6913,.0613,-.2057;-1.8844,.5731,1.1339;1.4055,.3221,.3144;.2614,-.3006,.5341;1.0248,.1731,-.9982;.1727,-1.0481,1.3333;1.3108,-.7715,-1.4705;-2.5661,-.0908,.9644;.9665,1.0814,-1.6057;</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">-797152.6836219393</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
