<?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="-1.951204"
                        y3="-0.4955046"
                        z3="-1.1183686"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5193498"
                        y3="0.5247839"
                        z3="-0.0684003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4602609"
                        y3="-0.3189464"
                        z3="0.9327332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.220087"
                        y3="0.4647818"
                        z3="-0.5494808"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7034884"
                        y3="-0.3217509"
                        z3="0.4143719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4055229"
                        y3="1.9405407"
                        z3="-0.6435383"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.1249889"
                        y3="2.3342528"
                        z3="0.0809098"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.5585262"
                        y3="2.4427309"
                        z3="-0.4703164"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7523205"
                        y3="2.2313653"
                        z3="-1.6469175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6753709"
                        y3="-0.101252"
                        z3="-1.6046041"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2696562"
                        y3="-1.0064078"
                        z3="-2.0811016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.8721611"
                        y3="0.6268642"
                        z3="-2.4022465"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9541946"
                        y3="-1.0357082"
                        z3="-0.1636499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4037084"
                        y3="-1.7809533"
                        z3="0.494071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0254258"
                        y3="-2.2138419"
                        z3="-0.4414882"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3525075"
                        y3="-1.9505126"
                        z3="1.2765698"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3014093"
                        y3="-2.3476868"
                        z3="0.7789839"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5125332"
                        y3="0.1690725"
                        z3="1.5632548"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7733159"
                        y3="1.2296628"
                        z3="1.4989893"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4432573"
                        y3="-0.4100092"
                        z3="1.6547686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9471733"
                        y3="0.0185189"
                        z3="2.49546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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)4-8-9-7/h8H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.1,8.3/rA:21nO3OO1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s1s4;s10;s10;s1;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.9512,-.4955,-1.1184;-2.5193,.5248,-.0684;-2.4603,-.3189,.9327;.2201,.4648,-.5495;.7035,-.3218,.4144;.4055,1.9405,-.6435;1.125,2.3343,.0809;-.5585,2.4427,-.4703;.7523,2.2314,-1.6469;-.6754,-.1013,-1.6046;-.2697,-1.0064,-2.0811;-.8722,.6269,-2.4022;-1.9542,-1.0357,-.1636;.4037,-1.781,.4941;.0254,-2.2138,-.4415;-.3525,-1.9505,1.2766;1.3014,-2.3477,.779;1.5125,.1691,1.5633;1.7733,1.2297,1.499;2.4433,-.41,1.6548;.9472,.0185,2.4955;</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="-1.951204"
                        y3="-0.4955046"
                        z3="-1.1183686"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5193498"
                        y3="0.5247839"
                        z3="-0.0684003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4602609"
                        y3="-0.3189464"
                        z3="0.9327332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.220087"
                        y3="0.4647818"
                        z3="-0.5494808"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7034884"
                        y3="-0.3217509"
                        z3="0.4143719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4055229"
                        y3="1.9405407"
                        z3="-0.6435383"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.1249889"
                        y3="2.3342528"
                        z3="0.0809098"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.5585262"
                        y3="2.4427309"
                        z3="-0.4703164"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7523205"
                        y3="2.2313653"
                        z3="-1.6469175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6753709"
                        y3="-0.101252"
                        z3="-1.6046041"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2696562"
                        y3="-1.0064078"
                        z3="-2.0811016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.8721611"
                        y3="0.6268642"
                        z3="-2.4022465"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9541946"
                        y3="-1.0357082"
                        z3="-0.1636499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4037084"
                        y3="-1.7809533"
                        z3="0.494071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0254258"
                        y3="-2.2138419"
                        z3="-0.4414882"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3525075"
                        y3="-1.9505126"
                        z3="1.2765698"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3014093"
                        y3="-2.3476868"
                        z3="0.7789839"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5125332"
                        y3="0.1690725"
                        z3="1.5632548"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7733159"
                        y3="1.2296628"
                        z3="1.4989893"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4432573"
                        y3="-0.4100092"
                        z3="1.6547686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9471733"
                        y3="0.0185189"
                        z3="2.49546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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)4-8-9-7/h8H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.1,8.3/rA:21nO3OO1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s1s4;s10;s10;s1;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-1.9512,-.4955,-1.1184;-2.5193,.5248,-.0684;-2.4603,-.3189,.9327;.2201,.4648,-.5495;.7035,-.3218,.4144;.4055,1.9405,-.6435;1.125,2.3343,.0809;-.5585,2.4427,-.4703;.7523,2.2314,-1.6469;-.6754,-.1013,-1.6046;-.2697,-1.0064,-2.0811;-.8722,.6269,-2.4022;-1.9542,-1.0357,-.1636;.4037,-1.781,.4941;.0254,-2.2138,-.4415;-.3525,-1.9505,1.2766;1.3014,-2.3477,.779;1.5125,.1691,1.5633;1.7733,1.2297,1.499;2.4433,-.41,1.6548;.9472,.0185,2.4955;</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">-1209145.2584457255</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
