<?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="-2.2765267"
                        y3="-0.0611846"
                        z3="-1.3323641"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4677891"
                        y3="0.6023036"
                        z3="-0.5713541"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9473526"
                        y3="1.2504779"
                        z3="0.4455492"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9112534"
                        y3="0.3558064"
                        z3="-0.2030546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.037614"
                        y3="-0.7038795"
                        z3="0.2419699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5851867"
                        y3="1.2210465"
                        z3="0.7998045"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1630127"
                        y3="0.6237065"
                        z3="1.5177253"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.823661"
                        y3="1.7793512"
                        z3="1.3647999"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.2558764"
                        y3="1.9405302"
                        z3="0.3159965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8463146"
                        y3="0.7441653"
                        z3="-1.5125821"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4085199"
                        y3="0.0812286"
                        z3="-2.2684891"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4389726"
                        y3="1.5884234"
                        z3="-1.8729484"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5315218"
                        y3="1.0659636"
                        z3="-1.104048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3412749"
                        y3="-1.8093847"
                        z3="-0.6288639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3253577"
                        y3="-1.9502851"
                        z3="-1.4877007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3662053"
                        y3="-1.5159222"
                        z3="-1.0319406"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4520184"
                        y3="-2.7484661"
                        z3="-0.0746731"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4589888"
                        y3="-0.6727809"
                        z3="1.6017507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2304584"
                        y3="-0.2518397"
                        z3="2.3414395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.866748"
                        y3="-1.6297644"
                        z3="1.9444153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3178018"
                        y3="0.0905038"
                        z3="1.5145679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H11.HO3/c1-5(2)6(3)4;1-3-2/h1H2,2-4H3;3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,14,18,4,5;1,3,2/E:(3,4);(1,2)/CRV:1.3,5.3,6.3;1.1,2.1,3.3/rA:21nO1O3O1C3C3CHHHC3HHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s2;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.2765,-.0612,-1.3324;-1.4678,.6023,-.5714;-1.9474,1.2505,.4455;.9113,.3558,-.2031;.0376,-.7039,.242;1.5852,1.221,.7998;2.163,.6237,1.5177;.8237,1.7794,1.3648;2.2559,1.9405,.316;.8463,.7442,-1.5126;.4085,.0812,-2.2685;1.439,1.5884,-1.8729;-.5315,1.066,-1.104;-.3413,-1.8094,-.6289;.3254,-1.9503,-1.4877;-1.3662,-1.5159,-1.0319;-.452,-2.7485,-.0747;-.459,-.6728,1.6018;.2305,-.2518,2.3414;-.8667,-1.6298,1.9444;-1.3178,.0905,1.5146;</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="-2.2765267"
                        y3="-0.0611846"
                        z3="-1.3323641"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4677891"
                        y3="0.6023036"
                        z3="-0.5713541"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9473526"
                        y3="1.2504779"
                        z3="0.4455492"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9112534"
                        y3="0.3558064"
                        z3="-0.2030546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.037614"
                        y3="-0.7038795"
                        z3="0.2419699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5851867"
                        y3="1.2210465"
                        z3="0.7998045"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.1630127"
                        y3="0.6237065"
                        z3="1.5177253"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.823661"
                        y3="1.7793512"
                        z3="1.3647999"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.2558764"
                        y3="1.9405302"
                        z3="0.3159965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8463146"
                        y3="0.7441653"
                        z3="-1.5125821"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4085199"
                        y3="0.0812286"
                        z3="-2.2684891"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4389726"
                        y3="1.5884234"
                        z3="-1.8729484"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5315218"
                        y3="1.0659636"
                        z3="-1.104048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3412749"
                        y3="-1.8093847"
                        z3="-0.6288639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3253577"
                        y3="-1.9502851"
                        z3="-1.4877007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3662053"
                        y3="-1.5159222"
                        z3="-1.0319406"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4520184"
                        y3="-2.7484661"
                        z3="-0.0746731"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4589888"
                        y3="-0.6727809"
                        z3="1.6017507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2304584"
                        y3="-0.2518397"
                        z3="2.3414395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.866748"
                        y3="-1.6297644"
                        z3="1.9444153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3178018"
                        y3="0.0905038"
                        z3="1.5145679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H11.HO3/c1-5(2)6(3)4;1-3-2/h1H2,2-4H3;3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,14,18,4,5;1,3,2/E:(3,4);(1,2)/CRV:1.3,5.3,6.3;1.1,2.1,3.3/rA:21nO1O3O1C3C3CHHHC3HHHCHHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s2;s5;s14;s14;s14;s5;s18;s18;s18;/rC:-2.2765,-.0612,-1.3324;-1.4678,.6023,-.5714;-1.9474,1.2505,.4455;.9113,.3558,-.2031;.0376,-.7039,.242;1.5852,1.221,.7998;2.163,.6237,1.5177;.8237,1.7794,1.3648;2.2559,1.9405,.316;.8463,.7442,-1.5126;.4085,.0812,-2.2685;1.439,1.5884,-1.8729;-.5315,1.066,-1.104;-.3413,-1.8094,-.6289;.3254,-1.9503,-1.4877;-1.3662,-1.5159,-1.0319;-.452,-2.7485,-.0747;-.459,-.6728,1.6018;.2305,-.2518,2.3414;-.8667,-1.6298,1.9444;-1.3178,.0905,1.5146;</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">-1208874.0138204687</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
