<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.50184"
                        y3="-2.02105"
                        z3="-2.31696"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.50187"
                        y3="2.02085"
                        z3="-2.31708"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.04564"
                        y3="-1.53314"
                        z3="1.33085"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.04558"
                        y3="1.53329"
                        z3="1.33076"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.12705"
                        y3="0.29867"
                        z3="-0.01368"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.12704"
                        y3="-0.29864"
                        z3="-0.01356"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76018"
                        y3="-0.14516"
                        z3="-0.76617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76019"
                        y3="0.14506"
                        z3="-0.76617"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47062"
                        y3="0.29678"
                        z3="0.52718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47061"
                        y3="-0.29679"
                        z3="0.52723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.02264"
                        y3="-1.63909"
                        z3="-1.03353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.02265"
                        y3="1.63897"
                        z3="-1.03362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9666"
                        y3="0.32941"
                        z3="0.3596"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96659"
                        y3="-0.32941"
                        z3="0.35966"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.75962"
                        y3="-0.67354"
                        z3="0.96356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.75959"
                        y3="0.67362"
                        z3="0.96353"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56864"
                        y3="1.34113"
                        z3="-0.38283"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.56866"
                        y3="-1.3412"
                        z3="-0.38266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.13851"
                        y3="-0.63899"
                        z3="0.81148"/>
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                        id="a20"
                        x3="5.13848"
                        y3="0.63907"
                        z3="0.81147"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.96652"
                        y3="1.38397"
                        z3="-0.54446"/>
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                        id="a22"
                        x3="4.96654"
                        y3="-1.38404"
                        z3="-0.54426"/>
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                        x3="-5.75401"
                        y3="0.40541"
                        z3="0.04478"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.7540"
                        y3="-0.40539"
                        z3="0.04489"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.52017"
                        y3="-2.62043"
                        z3="2.13077"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.52009"
                        y3="2.62066"
                        z3="2.13055"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.83194"
                        y3="1.31879"
                        z3="-0.76159"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.83196"
                        y3="-1.31882"
                        z3="-0.76136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.19375"
                        y3="0.4439"
                        z3="-1.62118"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19378"
                        y3="-0.44405"
                        z3="-1.62113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18423"
                        y3="-0.36261"
                        z3="1.36964"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.11222"
                        y3="1.30819"
                        z3="0.81547"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1842"
                        y3="0.36265"
                        z3="1.36964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.11221"
                        y3="-1.30818"
                        z3="0.81556"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.47111"
                        y3="-2.30104"
                        z3="-0.34162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.10065"
                        y3="-1.8781"
                        z3="-0.99455"/>
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                        id="a37"
                        x3="0.47112"
                        y3="2.30097"
                        z3="-0.34176"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.10066"
                        y3="1.87798"
                        z3="-0.99465"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.28168"
                        y3="-1.45685"
                        z3="1.54267"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.28163"
                        y3="1.45698"
                        z3="1.54256"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.96179"
                        y3="2.11492"
                        z3="-0.85149"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.96183"
                        y3="-2.11505"
                        z3="-0.85124"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.9783"
                        y3="-1.55167"
                        z3="-3.02987"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.97833"
                        y3="1.55141"
                        z3="-3.02996"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.40801"
                        y3="2.18587"
                        z3="-1.12941"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.40805"
                        y3="-2.18599"
                        z3="-1.12912"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.44087"
                        y3="-3.15155"
                        z3="2.40755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.01113"
                        y3="-2.23213"
                        z3="3.01706"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.86742"
                        y3="-3.25756"
                        z3="1.52805"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.44077"
                        y3="3.15183"
                        z3="2.40728"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.01105"
                        y3="2.23245"
                        z3="3.01688"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.86734"
                        y3="3.25772"
                        z3="1.52776"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.87465"
                        y3="0.99619"
                        z3="-0.64076"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.53492"
                        y3="1.29606"
                        z3="-1.81362"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.67226"
                        y3="2.30252"
                        z3="-0.31178"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.87466"
                        y3="-0.99619"
                        z3="-0.64055"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.53496"
                        y3="-1.29621"
                        z3="-1.8134"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.67229"
                        y3="-2.30251"
                        z3="-0.31146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
               </bondArray>
               <formula concise="C22H30O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23179999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26294.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000291725.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 43 12 44 19 25 20 26 23 27 24 28 8 9 11 29 10 12 30 13 31 32 14 33 34 35 36 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 24 23 45 24 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4368 0.9775 1.4368 0.9775 1.3756 1.4485 1.3756 1.4485 1.3784 1.4481 1.3784 1.4481 1.5478 1.5404 1.5402 1.1252 1.5404 1.5402 1.1252 1.5057 1.1075 1.1111 1.5057 1.1075 1.1111 1.105 1.1049 1.105 1.1049 1.4141 1.3919 1.4141 1.3919 1.3877 1.0851 1.3877 1.0851 1.4078 1.0893 1.4078 1.0893 1.4344 1.4344 1.3874 1.0863 1.3874 1.0863 1.0984 1.0933 1.0933 1.0984 1.0933 1.0933 1.0981 1.0934 1.0934 1.0981 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 12 19 20 23 24 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 31 8 8 8 14 14 33 1 1 1 7 7 35 2 2 2 8 8 37 9 9 15 10 10 16 13 13 19 14 14 20 13 13 21 14 14 22 3 3 15 4 4 16 17 17 23 18 18 24 5 5 19 6 6 20 3 3 3 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54 6 6 6 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">43 44 25 26 27 28 9 11 29 11 29 29 10 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 15 23 23 16 24 24 23 45 45 24 46 46 19 21 21 20 22 22 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">110.3122 110.3122 117.2072 117.2072 116.8871 116.8872 113.5301 110.4417 106.2805 110.2088 108.0659 108.0729 113.53 110.4417 106.2807 110.2087 108.0658 108.0729 111.7771 110.4026 109.2836 110.7623 109.2468 105.1409 111.7769 110.4027 109.2835 110.7623 109.247 105.141 110.5581 102.6591 109.1272 112.7867 111.7132 109.5904 110.5581 102.6591 109.1272 112.7867 111.7131 109.5905 119.6229 120.3234 120.0536 119.623 120.3233 120.0536 119.5244 119.535 120.94 119.5244 119.535 120.9401 120.8533 120.3217 118.8249 120.8533 120.3218 118.8248 126.7072 113.0876 120.2051 126.7072 113.0876 120.2051 119.5615 119.1965 121.2419 119.5615 119.1965 121.242 113.186 127.012 119.802 113.186 127.012 119.802 101.4227 110.4851 110.4619 110.9616 110.9524 112.0788 101.4227 110.4852 110.462 110.9615 110.9524 112.0787 101.4451 110.4917 110.5022 110.959 110.9594 112.0149 101.4451 110.4917 110.5021 110.959 110.9594 112.0149</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">43 43 43 44 44 44 25 25 19 19 19 26 26 20 20 20 27 27 23 23 23 28 28 24 24 24 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 9 9 9 29 29 29 7 7 7 12 12 12 30 30 30 7 7 7 10 10 10 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 3 3 15 15 4 4 16 16 17 17 45 45 18 18 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">11 11 11 12 12 12 19 19 25 25 25 20 20 26 26 26 23 23 27 27 27 24 24 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">7 35 36 8 37 38 15 23 47 48 49 16 24 50 51 52 19 21 53 54 55 20 22 56 57 58 10 12 30 10 12 30 10 12 30 13 31 32 13 31 32 13 31 32 1 35 36 1 35 36 1 35 36 14 33 34 14 33 34 14 33 34 2 37 38 2 37 38 2 37 38 15 17 15 17 15 17 16 18 16 18 16 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 3 23 3 23 4 24 4 24 23 45 23 45 24 46 24 46 5 21 5 21 6 22 6 22 5 19 5 19 6 20 6 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-64.5029 174.9539 58.7463 -64.5017 174.955 58.7473 0.5999 -179.5322 179.6611 61.945 -62.6431 0.5995 -179.5326 179.6613 61.9452 -62.6429 179.6026 -0.4334 -179.8274 62.4448 -62.0947 179.6028 -0.4331 -179.8275 62.4446 -62.0949 47.3638 -76.9959 166.0187 -76.9962 158.6442 41.6588 166.0187 41.659 -75.3264 165.3538 -70.8748 44.2997 -70.1604 53.611 168.7855 47.7306 171.502 -73.3235 -60.7388 53.5552 177.5238 173.0182 -72.6877 51.2808 55.1315 169.4256 -66.6058 165.3545 -70.8742 44.3004 -70.1599 53.6114 168.786 47.7311 171.5023 -73.323 -60.7388 53.5554 177.524 173.0185 -72.6874 51.2812 55.1319 169.4261 -66.6053 106.5831 -73.5392 -16.9856 162.8921 -132.3415 47.5362 106.5807 -73.5414 -16.9879 162.89 -132.344 47.5339 179.7874 0.0373 -0.0907 -179.8407 -179.8699 0.2343 0.0072 -179.8886 179.7875 0.0374 -0.0908 -179.8408 -179.87 0.2342 0.0074 -179.8884 179.9831 0.1237 -0.2704 179.8701 179.9831 0.1237 -0.2704 179.8701 0.0423 179.9942 179.9397 -0.1085 0.0421 179.9942 179.9394 -0.1085 0.0147 -179.9521 179.8922 -0.0746 0.0148 -179.9521 179.8923 -0.0746 -179.9709 -0.0091 0.0782 -179.96 -179.9709 -0.009 0.078 -179.96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">302</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 132006 LenC2= 19685 LenP2D= 58852.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 4.48D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.79031 1.87242 2.79031 1.87242 2.64719 2.76492 2.64719 2.76492 2.64807 2.76541 2.64807 2.76541 2.94297 2.94811 2.91735 2.10010 2.94811 2.91735 2.10010 2.88130 2.09337 2.09374 2.88130 2.09337 2.09374 2.08779 2.09570 2.08779 2.09570 2.68414 2.66819 2.68414 2.66819 2.66902 2.06978 2.66902 2.06978 2.67398 2.07246 2.67398 2.07246 2.70561 2.70561 2.66824 2.06763 2.66824 2.06763 2.07837 2.09392 2.09398 2.07837 2.09392 2.09398 2.07844 2.09397 2.09379 2.07844 2.09397 2.09379 1.88692 1.88692 2.04542 2.04542 2.04173 2.04173 1.98391 1.94635 1.85353 1.92779 1.87167 1.87417 1.98391 1.94635 1.85354 1.92779 1.87167 1.87417 1.97997 1.91047 1.89142 1.91653 1.90375 1.85754 1.97996 1.91047 1.89142 1.91653 1.90375 1.85754 1.96022 1.81457 1.92864 1.94564 1.92064 1.89080 1.96022 1.81457 1.92864 1.94564 1.92064 1.89080 2.11115 2.10532 2.06670 2.11115 2.10532 2.06670 2.11940 2.07408 2.08970 2.11940 2.07408 2.08970 2.10976 2.08999 2.08341 2.10976 2.08999 2.08341 2.17832 2.01813 2.08673 2.17832 2.01813 2.08673 2.10586 2.08208 2.09524 2.10586 2.08208 2.09524 2.02232 2.18296 2.07791 2.02232 2.18296 2.07791 1.83248 1.94561 1.94497 1.91419 1.91439 1.91075 1.83248 1.94561 1.94497 1.91419 1.91439 1.91075 1.83165 1.94578 1.94514 1.91457 1.91477 1.91048 1.83166 1.94578 1.94514 1.91457 1.91477 1.91048 -1.12335 3.05399 1.02861 -1.12335 3.05398 1.02861 -0.00669 3.13571 -3.13412 1.07771 -1.06286 -0.00670 3.13570 -3.13412 1.07771 -1.06285 3.13607 -0.00354 3.14129 1.06988 -1.07058 3.13606 -0.00355 3.14129 1.06987 -1.07058 0.85526 -1.33790 2.90891 -1.33790 2.75212 0.71574 2.90891 0.71574 -1.32064 2.85150 -1.28451 0.73458 -1.22870 0.91847 2.93756 0.80838 2.95556 -1.30854 -1.06077 0.96766 3.06597 2.99855 -1.25620 0.84211 0.96302 2.99145 -1.19343 2.85149 -1.28451 0.73458 -1.22871 0.91847 2.93756 0.80838 2.95556 -1.30854 -1.06077 0.96766 3.06597 2.99855 -1.25620 0.84210 0.96302 2.99145 -1.19343 1.95462 -1.18210 -0.18922 2.95724 -2.21858 0.92789 1.95458 -1.18214 -0.18926 2.95721 -2.21862 0.92785 -3.13432 0.01196 0.00251 -3.13440 3.13697 -0.01173 0.00012 3.13461 -3.13431 0.01197 0.00251 -3.13440 3.13696 -0.01173 0.00013 3.13461 3.13936 -0.00307 -0.00695 3.13380 3.13936 -0.00307 -0.00696 3.13380 -0.00219 3.13528 -3.13670 0.00076 -0.00219 3.13528 -3.13670 0.00076 0.00206 -3.14139 -3.13877 0.00096 0.00206 -3.14139 -3.13877 0.00097 3.14118 0.00162 0.00374 -3.13581 3.14118 0.00162 0.00374 -3.13581</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000063 0.000012 0.004638 0.001488</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.063791e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 43 12 44 19 25 20 26 23 27 24 28 8 9 11 29 10 12 30 13 31 32 14 33 34 35 36 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 24 23 45 24 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4766 0.9908 1.4766 0.9908 1.4008 1.4631 1.4008 1.4631 1.4012 1.4634 1.4012 1.4634 1.5573 1.5601 1.5438 1.1113 1.5601 1.5438 1.1113 1.5247 1.1078 1.108 1.5247 1.1078 1.108 1.1048 1.109 1.1048 1.109 1.4204 1.412 1.4204 1.412 1.4124 1.0953 1.4124 1.0953 1.415 1.0967 1.415 1.0967 1.4318 1.4318 1.412 1.0941 1.412 1.0941 1.0998 1.108 1.1081 1.0998 1.108 1.1081 1.0999 1.1081 1.108 1.0999 1.1081 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 12 19 20 23 24 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 31 8 8 8 14 14 33 1 1 1 7 7 35 2 2 2 8 8 37 9 9 15 10 10 16 13 13 19 14 14 20 13 13 21 14 14 22 3 3 15 4 4 16 17 17 23 18 18 24 5 5 19 6 6 20 3 3 3 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54 6 6 6 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">43 44 25 26 27 28 9 11 29 11 29 29 10 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 15 23 23 16 24 24 23 45 45 24 46 46 19 21 21 20 22 22 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">108.1175 108.1175 117.195 117.195 116.9831 116.9831 113.6774 111.5161 106.2006 110.4519 107.2343 107.3813 113.6774 111.516 106.2007 110.4518 107.2342 107.3814 113.4374 109.4593 108.3757 109.8175 109.0786 106.4223 113.4373 109.4593 108.3757 109.8175 109.0786 106.4223 112.3093 103.9614 110.4961 111.478 110.0523 108.3408 112.3093 103.9614 110.4961 111.4779 110.0523 108.3409 120.9659 120.6141 118.4194 120.966 120.614 118.4194 121.425 118.843 119.7314 121.425 118.843 119.7314 120.8815 119.7398 119.3775 120.8815 119.7398 119.3774 124.8039 115.6321 119.564 124.8039 115.6321 119.564 120.6525 119.3006 120.0465 120.6524 119.3006 120.0465 115.8723 125.0703 119.0573 115.8723 125.0703 119.0573 104.9964 111.4752 111.4389 109.6707 109.6822 109.4826 104.9964 111.4752 111.4388 109.6707 109.6822 109.4826 104.9483 111.4851 111.4473 109.6931 109.7053 109.4673 104.9484 111.4851 111.4473 109.6931 109.7053 109.4673</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">43 43 43 44 44 44 25 25 19 19 19 26 26 20 20 20 27 27 23 23 23 28 28 24 24 24 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 9 9 9 29 29 29 7 7 7 12 12 12 30 30 30 7 7 7 10 10 10 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 3 3 15 15 4 4 16 16 17 17 45 45 18 18 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">11 11 11 12 12 12 19 19 25 25 25 20 20 26 26 26 23 23 27 27 27 24 24 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">7 35 36 8 37 38 15 23 47 48 49 16 24 50 51 52 19 21 53 54 55 20 22 56 57 58 10 12 30 10 12 30 10 12 30 13 31 32 13 31 32 13 31 32 1 35 36 1 35 36 1 35 36 14 33 34 14 33 34 14 33 34 2 37 38 2 37 38 2 37 38 15 17 15 17 15 17 16 18 16 18 16 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 3 23 3 23 4 24 4 24 23 45 23 45 24 46 24 46 5 21 5 21 6 22 6 22 5 19 5 19 6 20 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-64.3519 174.9959 58.9498 -64.3519 174.9959 58.9498 -0.3779 179.6687 -179.5737 61.7495 -60.9021 -0.378 179.6686 -179.5735 61.7497 -60.9018 179.6854 -0.1997 179.9776 61.2975 -61.3474 179.6851 -0.2001 179.9775 61.2974 -61.3475 49.0365 -76.6245 166.7008 -76.6245 157.7146 41.0398 166.7008 41.0399 -75.6349 163.3538 -73.617 42.0614 -70.4222 52.607 168.2854 46.2894 169.3185 -75.0031 -60.7531 55.4591 175.6968 171.8215 -71.9663 48.2714 55.2011 171.4133 -68.3489 163.3536 -73.6172 42.0612 -70.4225 52.6067 168.2851 46.2891 169.3182 -75.0033 -60.7533 55.4589 175.6966 171.8213 -71.9665 48.2712 55.201 171.4132 -68.349 111.9703 -67.752 -10.8615 169.4162 -127.1323 53.1453 111.968 -67.7541 -10.8638 169.4141 -127.1347 53.1432 -179.581 0.6863 0.1473 -179.5854 179.7345 -0.6683 0.0052 179.6024 -179.5806 0.6867 0.1474 -179.5853 179.7342 -0.6685 0.0052 179.6025 179.8695 -0.1789 -0.4001 179.5515 179.8693 -0.179 -0.4003 179.5514 -0.1253 179.6357 -179.7239 0.0371 -0.1253 179.6356 -179.724 0.0369 0.12 -179.9875 -179.8359 0.0565 0.1201 -179.9874 -179.8359 0.0566 179.9749 0.0931 0.2157 -179.6661 179.9749 0.0931 0.2158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.501841"
                                 y3="-2.021052"
                                 z3="-2.316956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.501872"
                                 y3="2.020851"
                                 z3="-2.317079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.045636"
                                 y3="-1.533141"
                                 z3="1.330853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.045585"
                                 y3="1.533291"
                                 z3="1.330762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.127047"
                                 y3="0.298665"
                                 z3="-0.013678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.127043"
                                 y3="-0.298637"
                                 z3="-0.013564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.760182"
                                 y3="-0.145161"
                                 z3="-0.766166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.760194"
                                 y3="0.145062"
                                 z3="-0.766165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.470616"
                                 y3="0.296777"
                                 z3="0.527184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.470607"
                                 y3="-0.296786"
                                 z3="0.527225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.022638"
                                 y3="-1.639089"
                                 z3="-1.033527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.022653"
                                 y3="1.638971"
                                 z3="-1.033619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.966595"
                                 y3="0.329406"
                                 z3="0.359598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.966588"
                                 y3="-0.329408"
                                 z3="0.359664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.75962"
                                 y3="-0.673541"
                                 z3="0.963558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.759588"
                                 y3="0.673615"
                                 z3="0.963529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.568638"
                                 y3="1.341134"
                                 z3="-0.382834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.568656"
                                 y3="-1.341202"
                                 z3="-0.382657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.138506"
                                 y3="-0.638988"
                                 z3="0.811483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.138476"
                                 y3="0.639069"
                                 z3="0.811474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.966517"
                                 y3="1.383973"
                                 z3="-0.544456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.966538"
                                 y3="-1.384036"
                                 z3="-0.544256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.754007"
                                 y3="0.405406"
                                 z3="0.044782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.754004"
                                 y3="-0.405394"
                                 z3="0.044889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.520169"
                                 y3="-2.62043"
                                 z3="2.130772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.520089"
                                 y3="2.620659"
                                 z3="2.130554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.831941"
                                 y3="1.318788"
                                 z3="-0.761587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.831964"
                                 y3="-1.318824"
                                 z3="-0.761361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.193753"
                                 y3="0.443896"
                                 z3="-1.621181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.193782"
                                 y3="-0.444052"
                                 z3="-1.621132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.184227"
                                 y3="-0.36261"
                                 z3="1.369644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.112218"
                                 y3="1.308189"
                                 z3="0.815465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.184198"
                                 y3="0.362653"
                                 z3="1.369637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.112213"
                                 y3="-1.308182"
                                 z3="0.815563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.471114"
                                 y3="-2.301044"
                                 z3="-0.341619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.10065"
                                 y3="-1.878097"
                                 z3="-0.994551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.471121"
                                 y3="2.300971"
                                 z3="-0.34176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.100664"
                                 y3="1.877979"
                                 z3="-0.994646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.281683"
                                 y3="-1.456853"
                                 z3="1.542674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.28163"
                                 y3="1.456979"
                                 z3="1.542558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.961791"
                                 y3="2.114921"
                                 z3="-0.851486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.961828"
                                 y3="-2.115047"
                                 z3="-0.851239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.9783"
                                 y3="-1.551671"
                                 z3="-3.029871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.978328"
                                 y3="1.55141"
                                 z3="-3.029957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.40801"
                                 y3="2.185871"
                                 z3="-1.129408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.408051"
                                 y3="-2.185987"
                                 z3="-1.12912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.440865"
                                 y3="-3.151553"
                                 z3="2.407545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.011133"
                                 y3="-2.232131"
                                 z3="3.017057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.86742"
                                 y3="-3.257563"
                                 z3="1.528053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.440773"
                                 y3="3.151828"
                                 z3="2.407283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.011046"
                                 y3="2.232449"
                                 z3="3.016875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.867338"
                                 y3="3.257716"
                                 z3="1.527757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.874648"
                                 y3="0.996188"
                                 z3="-0.640757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.534921"
                                 y3="1.296059"
                                 z3="-1.813621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.672258"
                                 y3="2.302515"
                                 z3="-0.311782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.874664"
                                 y3="-0.996193"
                                 z3="-0.640552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.534955"
                                 y3="-1.296208"
                                 z3="-1.8134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.672293"
                                 y3="-2.302507"
                                 z3="-0.311456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                        </bondArray>
                        <formula concise="C22H30O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4063073 0.0549298 0.0538756</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 y3="1.303848"
                                 z3="-0.896969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.912361"
                                 y3="-1.303962"
                                 z3="-0.896733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.207049"
                                 y3="0.395537"
                                 z3="-1.651442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.207076"
                                 y3="-0.395655"
                                 z3="-1.651391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.222603"
                                 y3="-0.411861"
                                 z3="1.32259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.142849"
                                 y3="1.274273"
                                 z3="0.77549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.222574"
                                 y3="0.411943"
                                 z3="1.322586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.142826"
                                 y3="-1.274228"
                                 z3="0.775599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448132"
                                 y3="-2.309461"
                                 z3="-0.368999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.078211"
                                 y3="-1.907945"
                                 z3="-1.00392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.448129"
                                 y3="2.309428"
                                 z3="-0.369145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.078223"
                                 y3="1.907872"
                                 z3="-1.004002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.372234"
                                 y3="-1.364788"
                                 z3="1.690179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.372204"
                                 y3="1.364943"
                                 z3="1.690079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.02063"
                                 y3="1.98402"
                                 z3="-1.036669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.020635"
                                 y3="-1.984157"
                                 z3="-1.036417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.989673"
                                 y3="-1.610407"
                                 z3="-3.10281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.989734"
                                 y3="1.610195"
                                 z3="-3.102897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.494739"
                                 y3="2.042216"
                                 z3="-1.297114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.494748"
                                 y3="-2.042375"
                                 z3="-1.296828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.391219"
                                 y3="-3.075541"
                                 z3="2.800761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.985123"
                                 y3="-2.039078"
                                 z3="3.255145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.858788"
                                 y3="-3.174713"
                                 z3="1.851966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.391168"
                                 y3="3.075832"
                                 z3="2.800497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.985075"
                                 y3="2.039411"
                                 z3="3.254985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.858744"
                                 y3="3.17489"
                                 z3="1.851679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.987454"
                                 y3="1.087448"
                                 z3="-0.812864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.591744"
                                 y3="1.198632"
                                 z3="-1.952401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.711074"
                                 y3="2.337044"
                                 z3="-0.551157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.987454"
                                 y3="-1.087548"
                                 z3="-0.812644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.591753"
                                 y3="-1.19887"
                                 z3="-1.952179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.711077"
                                 y3="-2.337119"
                                 z3="-0.550803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H30O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3848059 0.0529446 0.0526490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 302 303 307 307 307 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 132006 LenC2= 19481 LenP2D= 58124.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 4.63D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 301 303 303 305 306 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44243317972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.56288137251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120448192785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.84827425902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285392886510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.86278786041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014513601398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.90805842537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045270564957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91168441320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003625987828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91179285547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108442269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91181665680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023801332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91155348727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000263169531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156543413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011946863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156394073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001493400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156582708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001886347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156584432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156584499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156584515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.91156584516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1305.91156585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300900029411e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.200797466835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.018959423109e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369546 IEndB=      369546 NGot=   402653184 MDV=   402416219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416219 LenY=   402300178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.65212513e-06 -6.80113740e-06 6.92040222e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015129435 -0.015050243 -0.017292171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015129160 0.015049419 -0.017293782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007103469 -0.003493654 0.001793438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007103337 0.003494069 0.001793156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005956497 -0.002590916 0.001350958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005956594 0.002591290 0.001350684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417882 -0.000798234 -0.003547649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417359 0.000797892 -0.003547361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005734288 0.007439094 0.005595123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005734062 -0.007438746 0.005595824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003193638 0.002503184 0.004931767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193210 -0.002502551 0.004931627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007968261 -0.004010972 0.008800706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968813 0.004010658 0.008800122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004642883 0.002235418 -0.000711977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004642761 -0.002235177 -0.000711312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001410110 0.006126896 -0.005026761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001410673 -0.006127896 -0.005026191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010594224 0.009869250 -0.008250624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010594784 -0.009869720 -0.008249417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002371240 0.007809787 -0.005617291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371241 -0.007810180 -0.005616829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780914 -0.013420184 0.009158890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002781024 0.013420712 0.009157592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014756647 0.000027888 -0.001449900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014757023 -0.000027580 -0.001448736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008817010 -0.010059936 0.005936379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008816669 0.010060874 0.005935989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939819 -0.005442471 0.006352629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940317 0.005442858 0.006352048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673028 -0.001864673 -0.001259471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411371 -0.000975453 -0.001522534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672805 0.001864652 -0.001259443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411525 0.000974962 -0.001522238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750809 0.002677199 0.004607539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592185 0.001389386 0.005577672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750821 -0.002676931 0.004607564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592526 -0.001388644 0.005577688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003066458 -0.004446729 0.003815012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003066385 0.004446786 0.003814394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003803741 0.003025235 -0.001184210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803464 -0.003025189 -0.001183610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785840 0.005572931 -0.006965885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005785736 -0.005573282 -0.006965177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140704 0.003799039 -0.002703560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140815 -0.003799298 -0.002703158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395724 -0.006276019 0.004614635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790345 -0.000454718 0.007613538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756978 -0.006830918 -0.001458223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396449 0.006276075 0.004613686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005790163 0.000455594 0.007613012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006757099 0.006830666 -0.001459206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003996426 0.005986340 -0.004405449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719479 0.003504050 -0.008973519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101341 0.009608138 0.000220697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003996461 -0.005986729 -0.004404811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719371 -0.003504989 -0.008973479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101589 -0.009608310 0.000221608</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017293782</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006117324</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92882109677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884665406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025557291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884669758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884671731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884674316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884674442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884674453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884674454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1305.92884674</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299590469394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.122624740877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980520187432e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369546 IEndB=      369546 NGot=   402653184 MDV=   402416219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416219 LenY=   402300178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-18.787031 -18.787031 -18.785625 -18.785624 -18.755940 -18.755939 -9.959559 -9.959557 -9.957804 -9.957803 -9.947211 -9.947211 -9.945977 -9.945977 -9.935893 -9.935880 -9.907283 -9.907274 -9.902184 -9.902182 -9.900966 -9.900962 -9.900245 -9.900179 -9.899506 -9.899497 -9.894793 -9.894792 -0.971650 -0.971648 -0.954855 -0.954854 -0.921217 -0.919769 -0.776090 -0.773491 -0.743535 -0.709372 -0.690161 -0.678943 -0.676096 -0.661833 -0.640428 -0.637975 -0.632291 -0.629727 -0.596210 -0.596114 -0.562834 -0.543635 -0.543390 -0.526616 -0.517836 -0.497425 -0.480701 -0.477059 -0.455466 -0.450672 -0.447460 -0.442239 -0.442149 -0.421587 -0.417507 -0.412774 -0.412688 -0.410119 -0.403649 -0.403645 -0.400468 -0.400230 -0.392238 -0.384045 -0.377902 -0.377366 -0.369925 -0.368757 -0.364889 -0.364822 -0.349974 -0.345099 -0.339366 -0.336713 -0.334334 -0.327139 -0.319032 -0.310250 -0.300566 -0.295631 -0.290474 -0.281092 -0.278480 -0.274311 -0.272751 -0.272344 -0.271401 -0.266112 -0.265487 -0.260372 -0.253500 -0.219545 -0.214566 -0.205304 -0.204555 -0.172014 -0.170928 -0.026261 -0.025872 -0.021190 -0.019671 0.031070 0.031712 0.039533 0.041876 0.064946 0.065067 0.080424 0.081074 0.089437 0.093853 0.096616 0.097191 0.100922 0.102010 0.103227 0.109324 0.118078 0.119464 0.124634 0.125356 0.136395 0.137529 0.143179 0.144573 0.149972 0.150939 0.156146 0.161298 0.167399 0.167994 0.172159 0.172463 0.173491 0.173637 0.175770 0.175858 0.182563 0.184097 0.185112 0.191205 0.195400 0.203085 0.208397 0.209322 0.219359 0.225445 0.228345 0.232931 0.234559 0.235164 0.241169 0.242668 0.251822 0.260174 0.264916 0.270561 0.280034 0.280578 0.286344 0.288196 0.294052 0.294621 0.299527 0.307374 0.307954 0.311747 0.314576 0.315669 0.327455 0.329674 0.331789 0.332368 0.338917 0.341745 0.350369 0.356136 0.360509 0.370166 0.374815 0.375795 0.383768 0.385757 0.393871 0.396895 0.399248 0.409805 0.410579 0.415921 0.417010 0.419509 0.425618 0.425883 0.432054 0.439841 0.440212 0.449388 0.457550 0.460816 0.461913 0.466874 0.467411 0.492071 0.495073 0.505695 0.506999 0.515047 0.528431 0.536287 0.541435 0.551921 0.558161 0.577971 0.591599 0.597237 0.598748 0.603409 0.618784 0.631566 0.641046 0.653649 0.656543 0.659226 0.666932 0.678297 0.706399 0.710523 0.718461 0.728101 0.754876 0.755743 0.759556 0.774238 0.777055 0.787612 0.818407 0.827167 0.831887 0.839499 0.844273 0.847781 0.852277 0.853939 0.862634 0.864533 0.865125 0.868560 0.902131 0.902331 0.919633 0.932668 0.944408 0.949588 0.979838 0.993129 1.001957 1.012694 1.018523 1.035839 1.037038 1.041900 1.043388 1.049946 1.050307 1.051516 1.058899 1.059995 1.062037 1.073717 1.086144 1.087073 1.095805 1.099619 1.110300 1.115738 1.134577 1.153726 1.158532 1.162839 1.163620 1.183823 1.205980 1.217892 1.228829 1.246319 1.253194 1.272152 1.283967 1.326098 1.343056 1.361499 1.391922 1.404461 1.418153 1.440284 1.463858 1.488458 1.498074 1.673782 1.686645 1.785965 1.789050 1.805020 1.806222 22.294238 22.355901 22.486814 22.515088 22.515125 22.522429 22.523191 22.555447 22.560696 22.590838 22.599968 22.604642 22.645760 22.677547 22.685201 22.690222 22.722672 22.727191 22.729270 22.737182 22.802293 22.805777 41.490215 41.496633 41.560572 41.561246 41.571686 41.571887</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.116339 29.116342 29.116373 29.116382 29.118990 29.119077 15.955632 15.955828 15.955617 15.955748 15.958238 15.958238 15.958258 15.958262 15.958326 15.959764 15.954406 15.955465 15.954287 15.954482 15.953177 15.953674 15.958347 15.956168 15.955690 15.956727 15.954245 15.954383 2.481560 2.481634 2.601220 2.601214 2.525547 2.556751 1.516350 1.547993 1.471765 1.577790 1.666587 1.642746 1.667485 1.615761 1.635896 1.652127 1.606390 1.599632 1.656825 1.642505 1.482357 1.473923 1.486586 1.585320 1.571998 1.437666 1.404043 1.501791 1.488869 1.567409 1.634365 1.498231 1.332932 1.547993 1.303867 1.161053 1.164575 1.170711 1.143987 1.144143 1.167789 1.169271 1.342931 1.389453 1.321300 1.405913 1.345544 1.282678 1.383675 1.360365 1.278822 1.204213 1.425766 1.146641 1.237424 1.441482 1.487747 1.525190 1.487393 1.736388 1.267539 2.053128 1.984576 1.944887 1.702412 1.769313 1.704006 2.207645 2.197626 1.549310 1.618961 2.194738 1.942132 1.560420 1.699957 1.832865 1.837673 1.544089 1.538327 1.625676 1.646646 1.886093 1.917945 1.439851 1.444927 1.923994 1.923951 1.332424 1.156637 1.139500 1.235256 1.251714 1.210021 1.579953 1.504662 1.794409 1.556680 1.391330 1.412804 1.456576 1.264240 1.433280 1.305973 1.263646 1.348438 1.214995 1.216517 1.574167 1.303922 1.328814 1.382504 1.367915 1.201275 1.518645 1.407875 1.442764 1.573922 1.662102 1.285280 1.455974 1.481186 1.391762 2.029359 1.706961 1.886204 1.728467 1.488683 1.837248 1.215610 1.226573 1.498087 1.145453 1.221736 1.552629 2.056479 1.703248 1.515426 1.285295 1.717762 1.707638 1.618921 1.359494 1.532560 1.662743 2.025087 1.719774 1.586973 1.615240 1.928795 1.632565 1.520821 1.574984 1.767925 1.823888 1.616766 1.460709 1.517053 2.020322 1.317759 1.769283 1.647291 2.440607 2.120384 1.832142 2.475903 2.292523 1.817429 1.973727 1.871458 2.009925 2.024840 2.201020 2.273296 2.336847 2.378399 1.913003 1.910618 1.980855 1.938915 1.814289 1.547503 1.631086 1.958525 1.836270 2.007538 2.045718 2.020022 1.845890 1.900665 1.841225 2.383362 2.069409 2.224007 2.141220 2.908871 2.851866 2.212328 2.437560 1.922624 2.397737 2.402129 2.453712 2.251153 2.191739 2.394094 2.351172 2.169805 2.442132 2.361429 2.664596 2.647221 2.412515 2.290156 2.325466 2.576623 2.646915 2.652846 2.438312 2.866626 3.016420 3.128166 3.031264 2.889383 2.794138 2.827615 2.821676 2.799996 2.873149 2.582449 2.719681 2.892298 2.881028 2.800728 2.817281 2.677454 2.932590 2.841683 2.902796 2.859266 2.743009 2.765278 2.658011 2.585997 2.591656 2.552364 2.574734 2.621562 2.712742 2.804748 2.752569 2.766670 2.780415 2.744570 2.792179 2.648823 2.875923 2.968378 2.959981 2.855693 2.940186 2.786872 2.794106 2.830063 2.873819 2.815172 2.790977 2.890121 2.769466 2.838655 2.941517 2.919703 3.103154 3.074885 2.988720 2.985132 2.981984 3.135220 3.087341 4.761385 4.766972 5.337751 5.341313 5.451198 5.446426 57.409166 57.405800 57.413304 57.390440 57.390531 57.390896 57.390899 57.410409 57.411087 57.397648 57.408851 57.411579 57.404907 57.400478 57.396524 57.384866 57.398433 57.380358 57.399046 57.398343 57.384557 57.383902 105.850514 105.850294 105.842579 105.842489 105.840342 105.840331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.299590469394D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7540S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T21:02:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        x3="1.20707623"
                        y3="-0.39565518"
                        z3="-1.65139054"/>
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                        id="a31"
                        x3="-1.22260274"
                        y3="-0.41186074"
                        z3="1.32259025"/>
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                        id="a32"
                        x3="-1.14284873"
                        y3="1.27427306"
                        z3="0.77548957"/>
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                        id="a33"
                        x3="1.2225745"
                        y3="0.41194334"
                        z3="1.32258596"/>
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                        id="a34"
                        x3="1.14282597"
                        y3="-1.27422757"
                        z3="0.77559915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.44813194"
                        y3="-2.30946122"
                        z3="-0.36899929"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.07821067"
                        y3="-1.90794527"
                        z3="-1.0039205"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.44812882"
                        y3="2.30942823"
                        z3="-0.36914459"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.07822259"
                        y3="1.90787163"
                        z3="-1.00400204"/>
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                        id="a39"
                        x3="-3.37223448"
                        y3="-1.36478783"
                        z3="1.6901791"/>
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                        id="a40"
                        x3="3.37220394"
                        y3="1.36494279"
                        z3="1.69007912"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.02062955"
                        y3="1.98401991"
                        z3="-1.03666862"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.02063534"
                        y3="-1.98415663"
                        z3="-1.03641675"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.98967307"
                        y3="-1.61040724"
                        z3="-3.1028105"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.9897337"
                        y3="1.61019511"
                        z3="-3.10289717"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.49473904"
                        y3="2.04221552"
                        z3="-1.29711437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.49474765"
                        y3="-2.04237507"
                        z3="-1.29682836"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.39121896"
                        y3="-3.07554069"
                        z3="2.80076073"/>
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                        id="a48"
                        x3="-4.98512273"
                        y3="-2.03907782"
                        z3="3.25514538"/>
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                        id="a49"
                        x3="-4.85878823"
                        y3="-3.17471341"
                        z3="1.85196624"/>
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                        id="a50"
                        x3="6.39116831"
                        y3="3.07583215"
                        z3="2.80049659"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.98507508"
                        y3="2.03941062"
                        z3="3.25498524"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.85874434"
                        y3="3.17488966"
                        z3="1.85167884"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.98745412"
                        y3="1.08744794"
                        z3="-0.81286377"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.59174366"
                        y3="1.19863188"
                        z3="-1.95240062"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.71107403"
                        y3="2.33704376"
                        z3="-0.55115702"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.9874541"
                        y3="-1.08754834"
                        z3="-0.81264443"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.59175298"
                        y3="-1.19887002"
                        z3="-1.95217934"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.71107658"
                        y3="-2.33711894"
                        z3="-0.55080294"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23179999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H30O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47648"
                        y3="-2.08913"
                        z3="-2.40342"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.47652"
                        y3="2.08896"
                        z3="-2.40355"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.12762"
                        y3="-1.48786"
                        z3="1.5387"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.12759"
                        y3="1.48801"
                        z3="1.53861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.25998"
                        y3="0.31531"
                        z3="-0.03755"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.25997"
                        y3="-0.31533"
                        z3="-0.03744"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.75914"
                        y3="-0.17335"
                        z3="-0.80838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75914"
                        y3="0.17329"
                        z3="-0.80837"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50194"
                        y3="0.2653"
                        z3="0.49158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50192"
                        y3="-0.26528"
                        z3="0.49162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99748"
                        y3="-1.67314"
                        z3="-1.08588"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9975"
                        y3="1.67306"
                        z3="-1.08597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01877"
                        y3="0.30027"
                        z3="0.34087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01876"
                        y3="-0.30026"
                        z3="0.34095"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.84349"
                        y3="-0.62624"
                        z3="1.03286"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.84347"
                        y3="0.62632"
                        z3="1.03284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63628"
                        y3="1.25416"
                        z3="-0.49722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63628"
                        y3="-1.25423"
                        z3="-0.49703"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.24888"
                        y3="-0.60819"
                        z3="0.89357"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.24886"
                        y3="0.60827"
                        z3="0.89357"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.04307"
                        y3="1.28813"
                        z3="-0.64557"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.04307"
                        y3="-1.28823"
                        z3="-0.64537"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.86182"
                        y3="0.36501"
                        z3="0.04084"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.86181"
                        y3="-0.36503"
                        z3="0.04094"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.53698"
                        y3="-2.50151"
                        z3="2.41292"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.53694"
                        y3="2.50175"
                        z3="2.41271"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.91236"
                        y3="1.30385"
                        z3="-0.89697"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.91236"
                        y3="-1.30396"
                        z3="-0.89673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.20705"
                        y3="0.39554"
                        z3="-1.65144"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.20708"
                        y3="-0.39566"
                        z3="-1.65139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2226"
                        y3="-0.41186"
                        z3="1.32259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.14285"
                        y3="1.27427"
                        z3="0.77549"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.22257"
                        y3="0.41194"
                        z3="1.32259"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.14283"
                        y3="-1.27423"
                        z3="0.7756"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.44813"
                        y3="-2.30946"
                        z3="-0.3690"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.07821"
                        y3="-1.90795"
                        z3="-1.00392"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.44813"
                        y3="2.30943"
                        z3="-0.36915"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.07822"
                        y3="1.90787"
                        z3="-1.0040"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.37223"
                        y3="-1.36479"
                        z3="1.69018"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.3722"
                        y3="1.36494"
                        z3="1.69008"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.02063"
                        y3="1.98402"
                        z3="-1.03667"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.02063"
                        y3="-1.98416"
                        z3="-1.03642"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.98967"
                        y3="-1.61041"
                        z3="-3.10281"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.98973"
                        y3="1.6102"
                        z3="-3.1029"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.49474"
                        y3="2.04222"
                        z3="-1.29711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.49475"
                        y3="-2.04237"
                        z3="-1.29683"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.39122"
                        y3="-3.07554"
                        z3="2.80076"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.98512"
                        y3="-2.03908"
                        z3="3.25515"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.85879"
                        y3="-3.17471"
                        z3="1.85197"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.39117"
                        y3="3.07583"
                        z3="2.8005"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.98508"
                        y3="2.03941"
                        z3="3.25499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.85874"
                        y3="3.17489"
                        z3="1.85168"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.98745"
                        y3="1.08745"
                        z3="-0.81286"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.59174"
                        y3="1.19863"
                        z3="-1.9524"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.71107"
                        y3="2.33704"
                        z3="-0.55116"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.98745"
                        y3="-1.08755"
                        z3="-0.81264"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.59175"
                        y3="-1.19887"
                        z3="-1.95218"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.71108"
                        y3="-2.33712"
                        z3="-0.5508"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C22H30O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23179999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27091.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000291725-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000026 0.021226 0.009553</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.862858e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2536.5852459535</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H30O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.516304"
                                 y3="-2.079639"
                                 z3="-2.406978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.516352"
                                 y3="2.079475"
                                 z3="-2.407108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.154928"
                                 y3="-1.370502"
                                 z3="1.535136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.154907"
                                 y3="1.370655"
                                 z3="1.535046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.252627"
                                 y3="0.453983"
                                 z3="-0.041112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.252623"
                                 y3="-0.453998"
                                 z3="-0.040995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.762305"
                                 y3="-0.158809"
                                 z3="-0.811936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.76232"
                                 y3="0.15875"
                                 z3="-0.811932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.49659"
                                 y3="0.293952"
                                 z3="0.488016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.496581"
                                 y3="-0.293924"
                                 z3="0.488063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.029267"
                                 y3="-1.653774"
                                 z3="-1.089436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.029287"
                                 y3="1.653697"
                                 z3="-1.089527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.012479"
                                 y3="0.357903"
                                 z3="0.337315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.012473"
                                 y3="-0.357889"
                                 z3="0.337388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.854753"
                                 y3="-0.55268"
                                 z3="1.029301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.854739"
                                 y3="0.552769"
                                 z3="1.029283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.61165"
                                 y3="1.323412"
                                 z3="-0.500774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.611653"
                                 y3="-1.323487"
                                 z3="-0.500593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.25954"
                                 y3="-0.507784"
                                 z3="0.890011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.259527"
                                 y3="0.507863"
                                 z3="0.890009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.017536"
                                 y3="1.384265"
                                 z3="-0.649131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.01754"
                                 y3="-1.384352"
                                 z3="-0.648932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.853772"
                                 y3="0.476957"
                                 z3="0.037277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.853768"
                                 y3="-0.476968"
                                 z3="0.037385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.583769"
                                 y3="-2.395251"
                                 z3="2.40936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.583737"
                                 y3="2.395498"
                                 z3="2.409153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.885998"
                                 y3="1.454803"
                                 z3="-0.900528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.886003"
                                 y3="-1.454914"
                                 z3="-0.900292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.199267"
                                 y3="0.418531"
                                 z3="-1.655001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.199299"
                                 y3="-0.418646"
                                 z3="-1.65495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.230246"
                                 y3="-0.388422"
                                 z3="1.319031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.118288"
                                 y3="1.29588"
                                 z3="0.771931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.230226"
                                 y3="0.388508"
                                 z3="1.319027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.118273"
                                 y3="-1.295831"
                                 z3="0.77204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.492176"
                                 y3="-2.300475"
                                 z3="-0.372558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.114286"
                                 y3="-1.867884"
                                 z3="-1.007479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.49218"
                                 y3="2.300445"
                                 z3="-0.372704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.114303"
                                 y3="1.867814"
                                 z3="-1.007561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.397694"
                                 y3="-1.3001"
                                 z3="1.68662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.397673"
                                 y3="1.300259"
                                 z3="1.68652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.982164"
                                 y3="2.041378"
                                 z3="-1.040228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.982173"
                                 y3="-2.041512"
                                 z3="-1.039976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.020261"
                                 y3="-1.591201"
                                 z3="-3.106369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.020325"
                                 y3="1.59099"
                                 z3="-3.106456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.454709"
                                 y3="2.146839"
                                 z3="-1.300673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.454722"
                                 y3="-2.146995"
                                 z3="-1.300387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.448817"
                                 y3="-2.952853"
                                 z3="2.797202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.023173"
                                 y3="-1.943447"
                                 z3="3.251586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.918561"
                                 y3="-3.081289"
                                 z3="1.848407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.448778"
                                 y3="2.953148"
                                 z3="2.796938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.023138"
                                 y3="1.943784"
                                 z3="3.251426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.918527"
                                 y3="3.08147"
                                 z3="1.84812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.96503"
                                 y3="1.258985"
                                 z3="-0.816423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.567451"
                                 y3="1.343479"
                                 z3="-1.95596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.665006"
                                 y3="2.483964"
                                 z3="-0.554716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.965035"
                                 y3="-1.259082"
                                 z3="-0.816203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.567462"
                                 y3="-1.343714"
                                 z3="-1.955738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.665014"
                                 y3="-2.484036"
                                 z3="-0.554362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H30O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3848059 0.0529446 0.0526490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 132006 LenC2= 19481 LenP2D= 58124.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 340 RedAO= T EigKep= 4.63D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 302 303 304 305 306 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.49164524347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.59836830662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106723063153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.86718677237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268818465750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.88480195293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017615180554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92486578197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040063829048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885352589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003987743921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92898290784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129381941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92900653077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023622932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92884920566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000157325104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885787174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008666078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885619728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001674460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885828575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002088470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885832784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885832839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885832852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.92885832848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1305.92885833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299590362968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.122624569473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980520102224e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370114 IEndB=      370114 NGot=   402653184 MDV=   402415651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415651 LenY=   402299610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652260 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 6.12D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.95D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.52D+00 9.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 8.46D-04 1.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 4.03D-08 1.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 5.44D-12 2.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.90D-15 5.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 800 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 274.14 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">383.355 -1.519 228.073 0.001 -0.001 210.988</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">599.705 21.542 417.560 0.000 -0.002 374.579</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12090.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T21:53:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.78703 -18.78703 -18.78563 -18.78563 -18.75594 -18.75594 -9.95956 -9.95956 -9.95781 -9.95780 -9.94721 -9.94721 -9.94598 -9.94598 -9.93589 -9.93588 -9.90729 -9.90728 -9.90218 -9.90218 -9.90097 -9.90096 -9.90025 -9.90018 -9.89951 -9.89950 -9.89479 -9.89479 -0.97165 -0.97165 -0.95486 -0.95485 -0.92122 -0.91977 -0.77609 -0.77349 -0.74354 -0.70937 -0.69016 -0.67894 -0.67610 -0.66183 -0.64043 -0.63798 -0.63229 -0.62973 -0.59621 -0.59611 -0.56284 -0.54364 -0.54339 -0.52662 -0.51784 -0.49743 -0.48070 -0.47706 -0.45547 -0.45067 -0.44746 -0.44224 -0.44215 -0.42159 -0.41751 -0.41277 -0.41269 -0.41012 -0.40365 -0.40365 -0.40047 -0.40023 -0.39224 -0.38404 -0.37790 -0.37737 -0.36992 -0.36876 -0.36489 -0.36482 -0.34997 -0.34510 -0.33937 -0.33671 -0.33433 -0.32714 -0.31903 -0.31025 -0.30057 -0.29563 -0.29047 -0.28109 -0.27848 -0.27431 -0.27275 -0.27234 -0.27140 -0.26611 -0.26549 -0.26037 -0.25350 -0.21955 -0.21457 -0.20530 -0.20456 -0.17201 -0.17093</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.02626 -0.02587 -0.02119 -0.01967 0.03107 0.03171 0.03953 0.04188 0.06495 0.06507 0.08042 0.08107 0.08944 0.09385 0.09661 0.09719 0.10092 0.10201 0.10323 0.10932 0.11808 0.11946 0.12463 0.12535 0.13639 0.13753 0.14318 0.14457 0.14997 0.15094 0.15614 0.16130 0.16740 0.16799 0.17216 0.17246 0.17349 0.17364 0.17577 0.17586 0.18256 0.18410 0.18511 0.19120 0.19540 0.20308 0.20840 0.20932 0.21936 0.22544 0.22834 0.23293 0.23456 0.23516 0.24117 0.24267 0.25182 0.26017 0.26491 0.27056 0.28003 0.28058 0.28634 0.28820 0.29405 0.29462 0.29952 0.30737 0.30795 0.31174 0.31457 0.31566 0.32745 0.32967 0.33178 0.33238 0.33892 0.34175 0.35037 0.35614 0.36051 0.37016 0.37481 0.37580 0.38377 0.38575 0.39387 0.39689 0.39925 0.40980 0.41057 0.41592 0.41701 0.41951 0.42561 0.42588 0.43205 0.43984 0.44021 0.44939 0.45755 0.46081 0.46191 0.46687 0.46741 0.49207 0.49507 0.50569 0.50700 0.51505 0.52843 0.53629 0.54143 0.55192 0.55816 0.57797 0.59160 0.59724 0.59875 0.60340 0.61878 0.63156 0.64104 0.65365 0.65654 0.65923 0.66693 0.67830 0.70639 0.71052 0.71845 0.72810 0.75488 0.75574 0.75955 0.77424 0.77706 0.78761 0.81841 0.82717 0.83189 0.83950 0.84427 0.84778 0.85228 0.85394 0.86263 0.86453 0.86513 0.86856 0.90213 0.90233 0.91963 0.93266 0.94441 0.94958 0.97984 0.99313 1.00195 1.01269 1.01852 1.03584 1.03704 1.04190 1.04339 1.04995 1.05031 1.05152 1.05890 1.05999 1.06204 1.07372 1.08614 1.08707 1.09580 1.09962 1.11030 1.11574 1.13458 1.15372 1.15853 1.16284 1.16362 1.18382 1.20598 1.21789 1.22883 1.24632 1.25319 1.27215 1.28397 1.32609 1.34305 1.36149 1.39192 1.40446 1.41815 1.44028 1.46386 1.48846 1.49807 1.67378 1.68665 1.78597 1.78905 1.80502 1.80622 22.29424 22.35590 22.48681 22.51509 22.51512 22.52243 22.52319 22.55545 22.56069 22.59084 22.59997 22.60464 22.64576 22.67755 22.68520 22.69022 22.72267 22.72719 22.72927 22.73718 22.80229 22.80577 41.49022 41.49663 41.56057 41.56125 41.57169 41.57189</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.439149 -0.439149 -0.240914 -0.240913 -0.239044 -0.239044 -0.102504 -0.102504 -0.612466 -0.612467 -0.400245 -0.400246 0.574000 0.573997 -0.608822 -0.608818 -0.439771 -0.439771 0.211111 0.211109 -0.348475 -0.348475 0.187036 0.187036 -0.537679 -0.537680 -0.538639 -0.538639 0.250822 0.250822 0.213874 0.207949 0.213874 0.207949 0.205190 0.226419 0.205190 0.226420 0.246953 0.246953 0.244768 0.244768 0.332906 0.332906 0.240606 0.240606 0.246875 0.218430 0.218259 0.246875 0.218430 0.218259 0.245864 0.217873 0.218775 0.245863 0.217873 0.218775</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.106243 -0.106243 -0.240914 -0.240913 -0.239044 -0.239044 0.148318 0.148319 -0.190642 -0.190645 0.031364 0.031364 0.574000 0.573997 -0.361869 -0.361865 -0.195003 -0.195003 0.211111 0.211109 -0.107869 -0.107868 0.187036 0.187036 0.145884 0.145884 0.143873 0.143873</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.36619236e-06 -1.32928756e-06 6.31479949e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.83355381e+02 -1.51902156e+00 2.28073325e+02 7.91331482e-04 -1.06525782e-03 2.10987855e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1903 -0.0012 -0.0006 -0.0002 4.8583 10.7122 13.8389 14.4044 20.2625</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">13.6877 14.4027 20.2085 28.4249 43.2029 49.1439 58.5080 81.2196 83.2776 89.7769 91.0245 105.5748 116.9869 125.4393 148.9408 149.2782 164.0984 167.3757 184.7118 186.1902 198.0381 198.6048 231.8869 238.7867 243.4109 246.3272 265.9064 269.1847 279.5865 306.8960 343.3488 347.0558 350.4760 357.8698 358.8282 364.9569 368.5648 422.8003 435.7509 458.2540 459.0461 465.6453 493.6990 503.5523 528.3201 550.3333 572.5691 579.1818 590.9773 620.3739 637.0480 715.6802 724.0129 732.6005 734.4410 738.2713 750.0015 779.7895 807.5301 813.0464 841.0447 860.0306 866.8321 870.8862 906.3301 912.3149 922.5448 922.9627 945.1745 969.8452 975.8216 984.6975 985.7171 993.5175 1000.4884 1004.5013 1040.3173 1068.4173 1076.8255 1110.8263 1110.9266 1111.2129 1112.2608 1112.2628 1119.1907 1133.4161 1135.1508 1143.3018 1144.5619 1156.4196 1156.7429 1172.1148 1177.5912 1179.0781 1213.2051 1222.7630 1223.7762 1229.3493 1249.4364 1262.2468 1264.7918 1280.6442 1281.8920 1295.3145 1308.3966 1311.2420 1341.1544 1346.9852 1355.9725 1361.6739 1370.9294 1376.0136 1392.3619 1393.2426 1409.9726 1410.7575 1435.8394 1435.8983 1444.5398 1444.9047 1463.6629 1465.4275 1465.4405 1466.1462 1466.1476 1470.0076 1470.2300 1470.4870 1471.9248 1472.0859 1477.9668 1480.0346 1507.1054 1508.0747 1591.0697 1591.0894 1610.5585 1610.7257 2953.0866 2953.0937 2954.2729 2954.3604 2961.5108 2967.9119 2972.0587 2974.9412 2977.0630 2979.0496 3027.9489 3028.0799 3039.2957 3039.3047 3039.6667 3039.6747 3056.2655 3057.1748 3122.8756 3122.9043 3123.1233 3123.1653 3125.4242 3125.4335 3142.3795 3142.3860 3160.9241 3160.9449 3559.8139 3560.0070</array>
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               </property>
               <property>
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                        id="a56"
                        x3="8.987454"
                        y3="-1.087548"
                        z3="-0.812644"/>
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                        id="a57"
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                        y3="-1.19887"
                        z3="-1.952179"/>
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                        x3="7.711077"
                        y3="-2.337119"
                        z3="-0.550803"/>
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                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23179999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,17,18,21,22,9,10,15,16,11,12,13,14,7,8,23,24,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,19.3,20.3,21.3,22.3/rA:58OOOOOOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s8;s9;s10;s13;s14;s13;s14;s3s15;s4s16;s17;s18;s5s19s21;s6s20s22;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s1;s2;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
