<?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="-0.9196319"
                        y3="-1.3109489"
                        z3="-2.2360328"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0338517"
                        y3="-1.6504811"
                        z3="-0.8648135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7249245"
                        y3="-0.7111191"
                        z3="-0.2914023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.028142"
                        y3="0.3703943"
                        z3="0.7628575"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8174678"
                        y3="-0.1972438"
                        z3="-0.1520776"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3706652"
                        y3="1.8138258"
                        z3="0.6708544"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3914277"
                        y3="2.1717518"
                        z3="-0.3645422"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.3734231"
                        y3="2.4102532"
                        z3="1.2228697"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.3501619"
                        y3="2.0038306"
                        z3="1.1282247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4443766"
                        y3="-0.2570056"
                        z3="2.0467258"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0882334"
                        y3="-1.2835219"
                        z3="2.1791687"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.5385619"
                        y3="-0.2611299"
                        z3="2.1253357"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0435353"
                        y3="0.3475504"
                        z3="2.8753039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6411182"
                        y3="-1.5789713"
                        z3="-0.2938484"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4535432"
                        y3="-2.2017852"
                        z3="0.5827513"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1279701"
                        y3="-2.1039352"
                        z3="-1.121126"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5194963"
                        y3="-0.5384572"
                        z3="-2.2012567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3911886"
                        y3="0.5904962"
                        z3="-1.2859263"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9160736"
                        y3="1.4892536"
                        z3="-0.9335986"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6164682"
                        y3="0.9096281"
                        z3="-2.0008669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1157559"
                        y3="-0.012385"
                        z3="-1.8486003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a2" 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)4-9(7)8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,18,14,4,5,1,3,2/E:(1,2)/CRV:5.3,6.3,8.1,9.3/rA:21nOO3O1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s2s5;s14;s14;s1;s5;s18;s18;s18;/rC:-.9196,-1.3109,-2.236;-1.0339,-1.6505,-.8648;-1.7249,-.7111,-.2914;-.0281,.3704,.7629;.8175,-.1972,-.1521;-.3707,1.8138,.6709;-.3914,2.1718,-.3645;.3734,2.4103,1.2229;-1.3502,2.0038,1.1282;-.4444,-.257,2.0467;-.0882,-1.2835,2.1792;-1.5386,-.2611,2.1253;-.0435,.3476,2.8753;.6411,-1.579,-.2938;.4535,-2.2018,.5828;1.128,-2.1039,-1.1211;-1.5195,-.5385,-2.2013;1.3912,.5905,-1.2859;1.9161,1.4893,-.9336;.6165,.9096,-2.0009;2.1158,-.0124,-1.8486;</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="-0.9196319"
                        y3="-1.3109489"
                        z3="-2.2360328"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0338517"
                        y3="-1.6504811"
                        z3="-0.8648135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7249245"
                        y3="-0.7111191"
                        z3="-0.2914023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.028142"
                        y3="0.3703943"
                        z3="0.7628575"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8174678"
                        y3="-0.1972438"
                        z3="-0.1520776"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3706652"
                        y3="1.8138258"
                        z3="0.6708544"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3914277"
                        y3="2.1717518"
                        z3="-0.3645422"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.3734231"
                        y3="2.4102532"
                        z3="1.2228697"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.3501619"
                        y3="2.0038306"
                        z3="1.1282247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4443766"
                        y3="-0.2570056"
                        z3="2.0467258"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0882334"
                        y3="-1.2835219"
                        z3="2.1791687"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.5385619"
                        y3="-0.2611299"
                        z3="2.1253357"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0435353"
                        y3="0.3475504"
                        z3="2.8753039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6411182"
                        y3="-1.5789713"
                        z3="-0.2938484"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4535432"
                        y3="-2.2017852"
                        z3="0.5827513"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1279701"
                        y3="-2.1039352"
                        z3="-1.121126"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5194963"
                        y3="-0.5384572"
                        z3="-2.2012567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3911886"
                        y3="0.5904962"
                        z3="-1.2859263"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9160736"
                        y3="1.4892536"
                        z3="-0.9335986"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6164682"
                        y3="0.9096281"
                        z3="-2.0008669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1157559"
                        y3="-0.012385"
                        z3="-1.8486003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a2" 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)4-9(7)8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,18,14,4,5,1,3,2/E:(1,2)/CRV:5.3,6.3,8.1,9.3/rA:21nOO3O1C3C3CHHHCHHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s2s5;s14;s14;s1;s5;s18;s18;s18;/rC:-.9196,-1.3109,-2.236;-1.0339,-1.6505,-.8648;-1.7249,-.7111,-.2914;-.0281,.3704,.7629;.8175,-.1972,-.1521;-.3707,1.8138,.6709;-.3914,2.1718,-.3645;.3734,2.4103,1.2229;-1.3502,2.0038,1.1282;-.4444,-.257,2.0467;-.0882,-1.2835,2.1792;-1.5386,-.2611,2.1253;-.0435,.3476,2.8753;.6411,-1.579,-.2938;.4535,-2.2018,.5828;1.128,-2.1039,-1.1211;-1.5195,-.5385,-2.2013;1.3912,.5905,-1.2859;1.9161,1.4893,-.9336;.6165,.9096,-2.0009;2.1158,-.0124,-1.8486;</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">-1209124.8801034924</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
