<?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="-2.5058069"
                        y3="0.0347317"
                        z3="0.0198642"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5529967"
                        y3="-0.5233196"
                        z3="-0.1938454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2885648"
                        y3="0.2162955"
                        z3="1.3063923"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2201004"
                        y3="-0.4082199"
                        z3="0.0684423"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3608514"
                        y3="0.1149683"
                        z3="-0.7044616"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.4364661"
                        y3="-0.458685"
                        z3="-1.6475165"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.7528206"
                        y3="1.024229"
                        z3="1.1511248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
               </bondArray>
               <formula concise="C2H2O3">
                  <atomArray count="2 2 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/CH2O2.CO/c1-3-2;1-2/h1-2H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,3,4;2,1/CRV:1.2;1.1,2.1/rA:7nO1C1OOC2HH/rB:s1;;s3;s4;s5;s3;/rC:-2.5058,.0347,.0199;-1.553,-.5233,-.1938;1.2886,.2163,1.3064;1.2201,-.4082,.0684;.3609,.115,-.7045;.4365,-.4587,-1.6475;.7528,1.0242,1.1511;</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="-2.5058069"
                        y3="0.0347317"
                        z3="0.0198642"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5529967"
                        y3="-0.5233196"
                        z3="-0.1938454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2885648"
                        y3="0.2162955"
                        z3="1.3063923"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2201004"
                        y3="-0.4082199"
                        z3="0.0684423"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3608514"
                        y3="0.1149683"
                        z3="-0.7044616"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.4364661"
                        y3="-0.458685"
                        z3="-1.6475165"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.7528206"
                        y3="1.024229"
                        z3="1.1511248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
               </bondArray>
               <formula concise="C2H2O3">
                  <atomArray count="2 2 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/CH2O2.CO/c1-3-2;1-2/h1-2H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,3,4;2,1/CRV:1.2;1.1,2.1/rA:7nO1C1OOC2HH/rB:s1;;s3;s4;s5;s3;/rC:-2.5058,.0347,.0199;-1.553,-.5233,-.1938;1.2886,.2163,1.3064;1.2201,-.4082,.0684;.3609,.115,-.7045;.4365,-.4587,-1.6475;.7528,1.0242,1.1511;</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">-794069.0670967754</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
