<?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="-1.3655762"
                        y3="-1.9452124"
                        z3="0.6253349"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.50347"
                        y3="-0.6729521"
                        z3="1.1210882"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9778193"
                        y3="-0.0011774"
                        z3="0.200897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1824105"
                        y3="1.4299244"
                        z3="0.434799"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0391066"
                        y3="1.7280701"
                        z3="1.4825607"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.1790857"
                        y3="1.7233727"
                        z3="0.0796491"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4565146"
                        y3="1.958068"
                        z3="-0.2019074"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0017429"
                        y3="-1.5610989"
                        z3="-1.0691159"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9156824"
                        y3="-2.6595383"
                        z3="-1.1430293"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2383085"
                        y3="-1.0985728"
                        z3="-1.7045113"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.9996732"
                        y3="-1.2777931"
                        z3="-1.425024"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0231536"
                        y3="-1.710135"
                        z3="-0.4415469"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.956911"
                        y3="-0.335917"
                        z3="-0.448175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0522107"
                        y3="0.2329451"
                        z3="0.1028105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9202295"
                        y3="1.7079999"
                        z3="0.025856"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7600532"
                        y3="2.0204952"
                        z3="-1.0155284"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.822411"
                        y3="2.1964414"
                        z3="0.4091494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0590379"
                        y3="2.0489795"
                        z3="0.6183049"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0710877"
                        y3="-0.4356341"
                        z3="0.6170144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0748113"
                        y3="-1.5239828"
                        z3="0.6190903"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2053656"
                        y3="-1.9377705"
                        z3="0.0776585"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9141184"
                        y3="0.1134879"
                        z3="1.034625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" 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>
            </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="-1.3655762"
                        y3="-1.9452124"
                        z3="0.6253349"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.50347"
                        y3="-0.6729521"
                        z3="1.1210882"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9778193"
                        y3="-0.0011774"
                        z3="0.200897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1824105"
                        y3="1.4299244"
                        z3="0.434799"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0391066"
                        y3="1.7280701"
                        z3="1.4825607"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.1790857"
                        y3="1.7233727"
                        z3="0.0796491"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4565146"
                        y3="1.958068"
                        z3="-0.2019074"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0017429"
                        y3="-1.5610989"
                        z3="-1.0691159"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9156824"
                        y3="-2.6595383"
                        z3="-1.1430293"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2383085"
                        y3="-1.0985728"
                        z3="-1.7045113"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.9996732"
                        y3="-1.2777931"
                        z3="-1.425024"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0231536"
                        y3="-1.710135"
                        z3="-0.4415469"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.956911"
                        y3="-0.335917"
                        z3="-0.448175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0522107"
                        y3="0.2329451"
                        z3="0.1028105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9202295"
                        y3="1.7079999"
                        z3="0.025856"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7600532"
                        y3="2.0204952"
                        z3="-1.0155284"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.822411"
                        y3="2.1964414"
                        z3="0.4091494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0590379"
                        y3="2.0489795"
                        z3="0.6183049"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0710877"
                        y3="-0.4356341"
                        z3="0.6170144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0748113"
                        y3="-1.5239828"
                        z3="0.6190903"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2053656"
                        y3="-1.9377705"
                        z3="0.0776585"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9141184"
                        y3="0.1134879"
                        z3="1.034625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" 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>
            </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">-1406111.5354315692</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
