<?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="-3.1406699"
                        y3="-0.1157108"
                        z3="-1.2107529"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3005246"
                        y3="-0.7410376"
                        z3="0.0227838"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6564883"
                        y3="-0.0147036"
                        z3="0.9459275"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9351501"
                        y3="0.6430657"
                        z3="-0.0730657"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7622162"
                        y3="-0.6390631"
                        z3="0.1973162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1266888"
                        y3="1.3781247"
                        z3="-0.5469425"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.9895278"
                        y3="0.713308"
                        z3="-0.6791792"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.4092199"
                        y3="2.1675021"
                        z3="0.1653394"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.9240108"
                        y3="1.8712568"
                        z3="-1.509215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3718196"
                        y3="1.2871364"
                        z3="0.1863612"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.871231"
                        y3="1.7187897"
                        z3="-0.6946674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4089231"
                        y3="1.9878205"
                        z3="1.0342285"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2765445"
                        y3="0.4883672"
                        z3="0.4708732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6442907"
                        y3="-0.8060055"
                        z3="0.6445337"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.7611968"
                        y3="0.6265932"
                        z3="-1.1398985"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8051181"
                        y3="-1.0141448"
                        z3="1.7083023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3208266"
                        y3="-1.397138"
                        z3="0.0068885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6721886"
                        y3="-1.8032249"
                        z3="0.130805"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6683675"
                        y3="-1.5039463"
                        z3="-0.2182477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2849844"
                        y3="-2.5686338"
                        z3="-0.5581779"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7852795"
                        y3="-2.2783558"
                        z3="1.1167871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4;1,3,2/E:(3,4);/CRV:1.3,5.3,6.3;2.1/rA:21nOOO1C3C3CHHHCHHHC3HHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s1;s14;s14;s5;s18;s18;s18;/rC:-3.1407,-.1157,-1.2108;-3.3005,-.741,.0228;-2.6565,-.0147,.9459;.9352,.6431,-.0731;.7622,-.6391,.1973;2.1267,1.3781,-.5469;2.9895,.7133,-.6792;2.4092,2.1675,.1653;1.924,1.8713,-1.5092;-.3718,1.2871,.1864;-.8712,1.7188,-.6947;-.4089,1.9878,1.0342;-1.2765,.4884,.4709;-.6443,-.806,.6445;-3.7612,.6266,-1.1399;-.8051,-1.0141,1.7083;-1.3208,-1.3971,.0069;1.6722,-1.8032,.1308;2.6684,-1.5039,-.2182;1.285,-2.5686,-.5582;1.7853,-2.2784,1.1168;</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="-3.1406699"
                        y3="-0.1157108"
                        z3="-1.2107529"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3005246"
                        y3="-0.7410376"
                        z3="0.0227838"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6564883"
                        y3="-0.0147036"
                        z3="0.9459275"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9351501"
                        y3="0.6430657"
                        z3="-0.0730657"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7622162"
                        y3="-0.6390631"
                        z3="0.1973162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1266888"
                        y3="1.3781247"
                        z3="-0.5469425"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.9895278"
                        y3="0.713308"
                        z3="-0.6791792"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.4092199"
                        y3="2.1675021"
                        z3="0.1653394"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.9240108"
                        y3="1.8712568"
                        z3="-1.509215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3718196"
                        y3="1.2871364"
                        z3="0.1863612"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.871231"
                        y3="1.7187897"
                        z3="-0.6946674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4089231"
                        y3="1.9878205"
                        z3="1.0342285"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2765445"
                        y3="0.4883672"
                        z3="0.4708732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6442907"
                        y3="-0.8060055"
                        z3="0.6445337"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.7611968"
                        y3="0.6265932"
                        z3="-1.1398985"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8051181"
                        y3="-1.0141448"
                        z3="1.7083023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3208266"
                        y3="-1.397138"
                        z3="0.0068885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6721886"
                        y3="-1.8032249"
                        z3="0.130805"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6683675"
                        y3="-1.5039463"
                        z3="-0.2182477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2849844"
                        y3="-2.5686338"
                        z3="-0.5581779"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7852795"
                        y3="-2.2783558"
                        z3="1.1167871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,6,10,5,4;1,3,2/E:(3,4);/CRV:1.3,5.3,6.3;2.1/rA:21nOOO1C3C3CHHHCHHHC3HHHCHHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s1;s14;s14;s5;s18;s18;s18;/rC:-3.1407,-.1157,-1.2108;-3.3005,-.741,.0228;-2.6565,-.0147,.9459;.9352,.6431,-.0731;.7622,-.6391,.1973;2.1267,1.3781,-.5469;2.9895,.7133,-.6792;2.4092,2.1675,.1653;1.924,1.8713,-1.5092;-.3718,1.2871,.1864;-.8712,1.7188,-.6947;-.4089,1.9878,1.0342;-1.2765,.4884,.4709;-.6443,-.806,.6445;-3.7612,.6266,-1.1399;-.8051,-1.0141,1.7083;-1.3208,-1.3971,.0069;1.6722,-1.8032,.1308;2.6684,-1.5039,-.2182;1.285,-2.5686,-.5582;1.7853,-2.2784,1.1168;</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">-1208918.3457388293</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
