<?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="-2.5667445"
                        y3="-0.1344603"
                        z3="-1.0744309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6393173"
                        y3="-0.4285384"
                        z3="0.2397733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6667401"
                        y3="-1.8259766"
                        z3="0.3366008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6965618"
                        y3="0.5116036"
                        z3="-0.7761871"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9001276"
                        y3="0.1533314"
                        z3="0.5975747"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8871657"
                        y3="1.8437213"
                        z3="-0.9504567"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.3649107"
                        y3="2.4817616"
                        z3="-0.2077484"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.2127005"
                        y3="-2.0193997"
                        z3="-0.445725"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.4779945"
                        y3="2.3376569"
                        z3="-1.8370474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0365239"
                        y3="-0.3497769"
                        z3="-1.6656653"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2454658"
                        y3="-1.4077324"
                        z3="-1.5836434"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0187807"
                        y3="-0.0133975"
                        z3="-2.7077502"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3503507"
                        y3="-0.2518734"
                        z3="-1.3588309"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0196697"
                        y3="-0.8135039"
                        z3="1.180529"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0829103"
                        y3="-1.7129324"
                        z3="0.5529155"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0298599"
                        y3="-0.4193987"
                        z3="1.0179762"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2189263"
                        y3="-1.0530357"
                        z3="2.2299604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9689135"
                        y3="0.7094335"
                        z3="1.4352816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5408558"
                        y3="1.5203741"
                        z3="0.9755726"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6633515"
                        y3="-0.1279235"
                        z3="1.6188116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5824233"
                        y3="1.0000672"
                        z3="2.4224896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12O3/c1-5(2)6(3)4-10-9-8-7/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,2,1,13/E:(1,2)/CRV:3.3,5.3,6.3,10.2/rA:21nOOOC3C3C3HHHCHHH2CHHHCHHH/rB:s1;s2;;s4;s4;s6;s3;s6;s4;s10;s10;s1s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.5667,-.1345,-1.0744;-2.6393,-.4285,.2398;-2.6667,-1.826,.3366;.6966,.5116,-.7762;.9001,.1533,.5976;.8872,1.8437,-.9505;1.3649,2.4818,-.2077;-3.2127,-2.0194,-.4457;.478,2.3377,-1.837;-.0365,-.3498,-1.6657;.2455,-1.4077,-1.5836;.0188,-.0134,-2.7078;-1.3504,-.2519,-1.3588;.0197,-.8135,1.1805;-.0829,-1.7129,.5529;-1.0299,-.4194,1.018;.2189,-1.053,2.23;1.9689,.7094,1.4353;2.5409,1.5204,.9756;2.6634,-.1279,1.6188;1.5824,1.0001,2.4225;</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="-2.5667445"
                        y3="-0.1344603"
                        z3="-1.0744309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6393173"
                        y3="-0.4285384"
                        z3="0.2397733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6667401"
                        y3="-1.8259766"
                        z3="0.3366008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6965618"
                        y3="0.5116036"
                        z3="-0.7761871"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9001276"
                        y3="0.1533314"
                        z3="0.5975747"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8871657"
                        y3="1.8437213"
                        z3="-0.9504567"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.3649107"
                        y3="2.4817616"
                        z3="-0.2077484"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.2127005"
                        y3="-2.0193997"
                        z3="-0.445725"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.4779945"
                        y3="2.3376569"
                        z3="-1.8370474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0365239"
                        y3="-0.3497769"
                        z3="-1.6656653"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2454658"
                        y3="-1.4077324"
                        z3="-1.5836434"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0187807"
                        y3="-0.0133975"
                        z3="-2.7077502"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3503507"
                        y3="-0.2518734"
                        z3="-1.3588309"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0196697"
                        y3="-0.8135039"
                        z3="1.180529"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0829103"
                        y3="-1.7129324"
                        z3="0.5529155"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0298599"
                        y3="-0.4193987"
                        z3="1.0179762"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2189263"
                        y3="-1.0530357"
                        z3="2.2299604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9689135"
                        y3="0.7094335"
                        z3="1.4352816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5408558"
                        y3="1.5203741"
                        z3="0.9755726"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6633515"
                        y3="-0.1279235"
                        z3="1.6188116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5824233"
                        y3="1.0000672"
                        z3="2.4224896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" 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/C6H12O3/c1-5(2)6(3)4-10-9-8-7/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,2,1,13/E:(1,2)/CRV:3.3,5.3,6.3,10.2/rA:21nOOOC3C3C3HHHCHHH2CHHHCHHH/rB:s1;s2;;s4;s4;s6;s3;s6;s4;s10;s10;s1s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.5667,-.1345,-1.0744;-2.6393,-.4285,.2398;-2.6667,-1.826,.3366;.6966,.5116,-.7762;.9001,.1533,.5976;.8872,1.8437,-.9505;1.3649,2.4818,-.2077;-3.2127,-2.0194,-.4457;.478,2.3377,-1.837;-.0365,-.3498,-1.6657;.2455,-1.4077,-1.5836;.0188,-.0134,-2.7078;-1.3504,-.2519,-1.3588;.0197,-.8135,1.1805;-.0829,-1.7129,.5529;-1.0299,-.4194,1.018;.2189,-1.053,2.23;1.9689,.7094,1.4353;2.5409,1.5204,.9756;2.6634,-.1279,1.6188;1.5824,1.0001,2.4225;</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">-1208990.115518788</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
