<?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="C"
                        id="a1"
                        x3="-0.5629388"
                        y3="-0.5065508"
                        z3="0.9782493"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.2795264"
                        y3="0.2769725"
                        z3="0.0486403"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5897965"
                        y3="-1.5295577"
                        z3="0.7924606"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.5649617"
                        y3="-1.2250868"
                        z3="1.2076812"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.3221159"
                        y3="-2.4868303"
                        z3="1.2699212"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7460793"
                        y3="-1.73596"
                        z3="-0.2808156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1639856"
                        y3="-0.6631088"
                        z3="-0.7592488"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.7893213"
                        y3="-0.0945723"
                        z3="-1.4646439"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.5619805"
                        y3="-1.3753923"
                        z3="-1.3430646"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.8289676"
                        y3="-1.2399083"
                        z3="-0.100944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1494409"
                        y3="1.2327039"
                        z3="0.8452746"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.8147318"
                        y3="0.6847681"
                        z3="1.5270668"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5329056"
                        y3="1.9129481"
                        z3="1.4492717"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7714502"
                        y3="1.8405492"
                        z3="0.1714967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6072553"
                        y3="1.072447"
                        z3="-0.8999027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2653059"
                        y3="0.4109582"
                        z3="-1.4823869"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0061171"
                        y3="1.6449268"
                        z3="-1.6123778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2399735"
                        y3="1.7806935"
                        z3="-0.346678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C6H12">
                  <atomArray count="6 12" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0642</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C6H12/c1-5-6(2,3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,7,11,15,1,2/E:(2,3,4)/CRV:5.2/rA:18nC2CCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;/rC:-.5629,-.5066,.9782;.2795,.277,.0486;-1.5898,-1.5296,.7925;-2.565,-1.2251,1.2077;-1.3221,-2.4868,1.2699;-1.7461,-1.736,-.2808;1.164,-.6631,-.7592;1.7893,-.0946,-1.4646;.562,-1.3754,-1.3431;1.829,-1.2399,-.1009;1.1494,1.2327,.8453;1.8147,.6848,1.5271;.5329,1.9129,1.4493;1.7715,1.8405,.1715;-.6073,1.0724,-.8999;-1.2653,.411,-1.4824;.0061,1.6449,-1.6124;-1.24,1.7807,-.3467;</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">3</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="C"
                        id="a1"
                        x3="-0.5629388"
                        y3="-0.5065508"
                        z3="0.9782493"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.2795264"
                        y3="0.2769725"
                        z3="0.0486403"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5897965"
                        y3="-1.5295577"
                        z3="0.7924606"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.5649617"
                        y3="-1.2250868"
                        z3="1.2076812"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.3221159"
                        y3="-2.4868303"
                        z3="1.2699212"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7460793"
                        y3="-1.73596"
                        z3="-0.2808156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1639856"
                        y3="-0.6631088"
                        z3="-0.7592488"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.7893213"
                        y3="-0.0945723"
                        z3="-1.4646439"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.5619805"
                        y3="-1.3753923"
                        z3="-1.3430646"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.8289676"
                        y3="-1.2399083"
                        z3="-0.100944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1494409"
                        y3="1.2327039"
                        z3="0.8452746"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.8147318"
                        y3="0.6847681"
                        z3="1.5270668"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5329056"
                        y3="1.9129481"
                        z3="1.4492717"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7714502"
                        y3="1.8405492"
                        z3="0.1714967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6072553"
                        y3="1.072447"
                        z3="-0.8999027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2653059"
                        y3="0.4109582"
                        z3="-1.4823869"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0061171"
                        y3="1.6449268"
                        z3="-1.6123778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2399735"
                        y3="1.7806935"
                        z3="-0.346678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C6H12">
                  <atomArray count="6 12" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0642</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C6H12/c1-5-6(2,3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,7,11,15,1,2/E:(2,3,4)/CRV:5.2/rA:18nC2CCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;/rC:-.5629,-.5066,.9782;.2795,.277,.0486;-1.5898,-1.5296,.7925;-2.565,-1.2251,1.2077;-1.3221,-2.4868,1.2699;-1.7461,-1.736,-.2808;1.164,-.6631,-.7592;1.7893,-.0946,-1.4646;.562,-1.3754,-1.3431;1.829,-1.2399,-.1009;1.1494,1.2327,.8453;1.8147,.6848,1.5271;.5329,1.9129,1.4493;1.7715,1.8405,.1715;-.6073,1.0724,-.8999;-1.2653,.411,-1.4824;.0061,1.6449,-1.6124;-1.24,1.7807,-.3467;</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">-617756.9998884324</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
