<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176624</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</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)</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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.6685"
                        y3="-0.0563"
                        z3="-1.6556"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9068"
                        y3="-2.1469"
                        z3="1.5587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.6829"
                        y3="-2.1389"
                        z3="-0.2363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.4928"
                        y3="0.9427"
                        z3="-0.0322"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.8709"
                        y3="-0.9706"
                        z3="-1.2631"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.4781"
                        y3="0.2092"
                        z3="-1.9733"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3724"
                        y3="-0.3508"
                        z3="0.4294"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5541"
                        y3="0.9181"
                        z3="0.1037"/>
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                  <atom elementType="C"
                        id="a10"
                        x3="1.6373"
                        y3="-0.3320"
                        z3="0.0611"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7327"
                        y3="0.0423"
                        z3="-0.2267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6412"
                        y3="-1.5496"
                        z3="-0.2095"/>
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                        id="a13"
                        x3="-1.4907"
                        y3="2.0579"
                        z3="0.4977"/>
                  <atom elementType="C"
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                        x3="0.8378"
                        y3="-1.6640"
                        z3="0.2247"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9047"
                        y3="1.5310"
                        z3="0.1703"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1524"
                        y3="-0.3727"
                        z3="0.5096"/>
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                        x3="1.5973"
                        y3="2.2145"
                        z3="0.3684"/>
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                        id="a18"
                        x3="-1.5637"
                        y3="-0.5820"
                        z3="1.9529"/>
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                        x3="-3.9316"
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                  <atom elementType="C"
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                        x3="3.0574"
                        y3="2.1869"
                        z3="0.8025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.7594"
                        y3="0.9994"
                        z3="0.1956"/>
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                        z3="2.0157"/>
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                        x3="3.8856"
                        y3="-1.4811"
                        z3="-0.2321"/>
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                        x3="4.8234"
                        y3="1.1796"
                        z3="-0.6028"/>
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                        x3="-5.2009"
                        y3="-0.3155"
                        z3="-0.4753"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9441"
                        y3="-1.3079"
                        z3="-1.0297"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.4964"
                        y3="0.0397"
                        z3="-1.2581"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.6951"
                        y3="1.5173"
                        z3="-0.5544"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4418"
                        y3="0.9880"
                        z3="-0.9910"/>
                  <atom elementType="H"
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                        x3="0.8291"
                        y3="0.7903"
                        z3="1.7646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6511"
                        y3="-0.1527"
                        z3="-1.0280"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6476"
                        y3="-1.4588"
                        z3="-1.3021"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1638"
                        y3="-2.4808"
                        z3="0.0366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2734"
                        y3="2.9750"
                        z3="-0.0595"/>
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                        id="a35"
                        x3="-1.4078"
                        y3="2.2929"
                        z3="1.5650"/>
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                        id="a36"
                        x3="1.2977"
                        y3="-2.4327"
                        z3="-0.4066"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.5112"
                        y3="1.6634"
                        z3="1.0731"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3333"
                        y3="2.1263"
                        z3="-0.6437"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.0954"
                        y3="3.0454"
                        z3="0.8781"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5433"
                        y3="2.4267"
                        z3="-0.7078"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.0280"
                        y3="-1.5568"
                        z3="2.1410"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.6270"
                        y3="-0.5649"
                        z3="2.5127"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.2041"
                        y3="0.1750"
                        z3="2.4168"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.1009"
                        y3="-0.8181"
                        z3="1.2647"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.1266"
                        y3="2.1427"
                        z3="1.8954"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.5335"
                        y3="3.1292"
                        z3="0.5046"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.1792"
                        y3="-1.7045"
                        z3="2.2716"/>
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                        id="a48"
                        x3="4.3874"
                        y3="-0.4366"
                        z3="2.3222"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6999"
                        y3="-0.0492"
                        z3="2.6492"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.6888"
                        y3="-0.9981"
                        z3="-1.8965"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.5402"
                        y3="-2.5016"
                        z3="-0.0817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.4389"
                        y3="-2.9985"
                        z3="1.5910"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.2208"
                        y3="2.1673"
                        z3="-0.8113"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.4270"
                        y3="-2.1474"
                        z3="-1.5162"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.4027"
                        y3="-2.6949"
                        z3="0.1079"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.8095"
                        y3="2.5154"
                        z3="-0.1233"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.5598"
                        y3="0.9103"
                        z3="-0.2699"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.6281"
                        y3="1.6104"
                        z3="-1.6425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a55" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 30 O 6"/>
               <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/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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-8745.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=000176624.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000176624</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="61">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 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 23 24 24 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">11 50 14 52 19 55 25 28 25 27 8 11 12 18 9 13 29 10 17 30 14 16 31 15 19 14 32 33 15 34 35 36 37 38 21 22 23 20 39 40 41 42 43 25 44 21 45 46 24 47 48 49 26 51 27 53 27 54 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4337 0.9723 1.4204 0.9722 1.4168 0.9725 1.3655 1.4312 1.2242 1.2264 1.5446 1.5606 1.5427 1.5528 1.5357 1.527 1.1027 1.5698 1.5394 1.0946 1.5621 1.5806 1.1038 1.5503 1.5262 1.5457 1.0964 1.0958 1.5441 1.0949 1.096 1.0959 1.0956 1.0958 1.5329 1.5456 1.5219 1.5235 1.0964 1.0982 1.096 1.0914 1.0947 1.5125 1.0948 1.5071 1.096 1.097 1.3424 1.0954 1.0982 1.0941 1.3366 1.0878 1.4771 1.0849 1.4742 1.0838 1.0932 1.0941 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 14 19 25 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 14 14 16 1 1 1 7 7 15 7 7 7 14 14 32 8 8 8 15 15 34 2 2 2 10 10 12 11 11 11 13 13 37 10 10 10 21 21 22 9 9 9 20 20 39 7 7 7 41 41 42 3 3 3 11 11 25 17 17 17 21 21 45 16 16 20 16 16 16 47 47 48 16 16 26 21 21 27 4 4 5 23 23 27 6 6 24 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">50 52 55 28 11 12 18 12 18 18 9 13 29 13 29 29 10 17 30 17 30 30 14 16 31 16 31 31 7 15 19 15 19 19 14 32 33 32 33 33 15 34 35 34 35 35 10 12 36 12 36 36 13 37 38 37 38 38 21 22 23 22 23 23 20 39 40 39 40 40 41 42 43 42 43 43 11 25 44 25 44 44 21 45 46 45 46 46 20 24 24 47 48 49 48 49 49 26 51 51 27 53 53 5 19 19 27 54 54 24 26 26 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">108.2157 107.7956 107.5849 115.5378 99.5673 107.4541 113.2332 115.7705 110.0361 110.4276 113.5389 103.5239 108.3833 119.0463 106.0377 105.7426 108.6776 110.4402 109.6715 111.1849 109.5883 107.2622 111.9782 112.1469 105.4036 116.035 104.373 105.7928 111.2629 109.0397 105.3334 103.3519 115.5566 112.3002 113.2476 110.2177 109.9556 106.9575 109.2903 106.9417 104.612 111.8511 111.4031 111.0799 110.4209 107.5161 111.3087 109.6015 106.3897 113.4035 108.8444 106.9571 106.2827 112.8591 112.0154 106.9161 109.2881 109.2655 107.3616 114.0262 110.0146 108.0924 111.1802 106.2001 112.3223 110.0012 109.7723 108.662 109.2588 106.6554 110.6717 113.2781 112.6369 106.8282 107.1272 105.8962 107.8244 108.9381 108.1457 111.1356 113.0528 107.644 110.2395 110.2047 108.8449 109.9 111.4276 106.1434 115.9994 123.7699 120.1946 112.401 111.0621 112.6332 106.0181 107.3649 106.9742 125.3065 117.5728 117.0978 121.427 121.7938 116.772 125.7956 109.7873 124.3986 120.5037 121.3546 118.1381 121.1178 121.1046 117.7767 108.0936 110.2613 110.2168 108.7398 108.7166 110.7442</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="198">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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">50 50 50 52 52 52 55 55 55 28 28 25 25 25 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 14 14 14 31 31 31 1 1 1 7 7 7 19 19 19 1 1 1 7 7 7 15 15 15 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 21 21 21 23 23 23 10 10 21 21 22 22 9 9 9 39 39 39 40 40 40 3 3 11 11 44 44 17 17 45 45 46 46 16 16 20 20 16 16 51 51 21 21 53 53 23 23 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">11 11 11 14 14 14 19 19 19 25 25 28 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">7 15 19 10 12 36 11 25 44 5 19 56 57 58 9 13 29 9 13 29 9 13 29 1 15 19 1 15 19 1 15 19 14 32 33 14 32 33 14 32 33 41 42 43 41 42 43 41 42 43 10 17 30 10 17 30 10 17 30 15 34 35 15 34 35 15 34 35 14 16 31 14 16 31 14 16 31 20 39 40 20 39 40 20 39 40 2 12 36 2 12 36 2 12 36 21 22 23 21 22 23 21 22 23 13 37 38 13 37 38 13 37 38 3 25 44 3 25 44 3 25 44 2 10 36 2 10 36 2 10 36 11 37 38 11 37 38 11 37 38 20 24 20 24 20 24 47 48 49 47 48 49 47 48 49 26 51 26 51 26 51 21 45 46 21 45 46 21 45 46 4 5 4 5 4 5 16 24 16 24 16 24 27 53 27 53 27 54 27 54 6 26 6 26 6 24 6 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">74.6061 -172.0385 -51.3172 -176.7647 56.9729 -58.333 174.1224 -65.1632 51.5593 -0.0018 -178.4869 179.992 61.2487 -61.3184 177.566 47.0649 -64.8971 -61.4248 168.0742 56.1121 60.7925 -69.7085 178.3295 75.0124 -41.8685 -164.9475 -39.7679 -156.6488 80.2722 -165.8258 77.2933 -45.7857 54.7969 -64.9707 177.378 164.995 45.2274 -72.4239 -69.146 171.0864 53.4351 -172.3208 -52.376 67.7869 77.2482 -162.8071 -42.6442 -51.7767 68.1681 -171.669 60.5129 -177.2727 -59.2677 -177.2312 -55.0168 62.9882 -58.3784 63.836 -178.159 -34.0242 -154.3561 85.2815 -161.1404 78.5278 -41.8347 79.8548 -40.477 -160.8395 -51.942 175.5817 60.9412 -173.7033 53.8205 -60.82 67.8903 -64.5859 -179.2264 -174.6678 64.1636 -52.8993 -53.9388 -175.1074 67.8297 65.8599 -55.3088 -172.3717 -75.6082 48.5304 167.4457 54.902 179.0406 -62.0441 170.8694 -64.992 53.9233 -52.579 67.131 -173.6945 176.991 -63.299 55.8755 61.8234 -178.4666 -59.2921 -96.4744 146.6468 22.8197 21.9633 -94.9155 141.2573 147.1732 30.2944 -93.5327 60.7659 -58.5614 -179.7381 -62.4594 178.2133 57.0366 179.325 59.9977 -61.179 74.3046 -50.7571 -170.7519 -164.0802 70.8581 -49.1367 -48.6451 -173.7068 66.2984 7.1341 127.9202 -113.9279 127.9789 -111.235 6.9169 -112.8314 7.9548 126.1066 55.7076 -122.1052 -67.7227 114.4645 176.0867 -1.7261 75.007 -166.401 -46.4334 -165.6959 -47.1039 72.8638 -46.3073 72.2847 -167.7477 120.4526 -61.3454 1.654 179.856 -115.6939 62.5081 54.1839 -67.3001 176.6814 176.1177 54.6337 -61.3848 -67.8768 170.6392 54.6207 177.0493 -1.4616 -64.2912 117.1979 60.0072 -118.5037 -57.2203 120.6761 64.4446 -117.6589 -178.1863 -0.2898 0.3782 179.3676 -177.3473 1.6421 -0.2083 179.0853 -178.418 0.8756 -179.0939 1.2372 1.8682 -177.8008 179.0074 -1.3236 -0.3085 179.3605</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="198">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</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= 21992 LenP2D= 67941.</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= 5.42D-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 13 out of a maximum of 348</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=""
                            size="168">0.00215 0.00249 0.00273 0.00435 0.00450 0.00468 0.00513 0.00527 0.00705 0.00713 0.00836 0.01153 0.01246 0.01272 0.01359 0.01383 0.01477 0.01563 0.01628 0.01741 0.02068 0.02150 0.02163 0.02184 0.02326 0.02891 0.03125 0.03475 0.03585 0.03771 0.03993 0.04076 0.04306 0.04354 0.04364 0.04527 0.04645 0.04749 0.04850 0.05005 0.05045 0.05098 0.05104 0.05261 0.05302 0.05341 0.05389 0.05508 0.05543 0.05606 0.05678 0.05852 0.05994 0.06039 0.06511 0.06577 0.06743 0.06874 0.07126 0.07205 0.07465 0.08002 0.08214 0.08391 0.08439 0.08588 0.08831 0.09096 0.09251 0.10212 0.10276 0.10795 0.10937 0.11644 0.12192 0.13391 0.13592 0.14317 0.15043 0.15471 0.15833 0.15913 0.15980 0.15995 0.15999 0.16000 0.16002 0.16003 0.16003 0.16015 0.16024 0.16060 0.16415 0.16590 0.16878 0.17119 0.18120 0.19115 0.19372 0.20996 0.21558 0.21680 0.22150 0.22679 0.23267 0.24311 0.24951 0.25032 0.25456 0.25963 0.26364 0.26497 0.26730 0.26983 0.27469 0.27519 0.27739 0.28329 0.28536 0.28842 0.29199 0.29493 0.29758 0.30427 0.31096 0.31840 0.32957 0.33225 0.33368 0.33636 0.33813 0.33876 0.33928 0.34022 0.34085 0.34098 0.34111 0.34140 0.34145 0.34172 0.34223 0.34255 0.34259 0.34297 0.34317 0.34340 0.34358 0.34409 0.34443 0.34519 0.34664 0.34954 0.35065 0.35306 0.35496 0.35519 0.38164 0.40982 0.41676 0.44027 0.49221 0.52005 0.52824 0.52953 0.53453 0.58024 0.86057 0.90097</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.82295256D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071567 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="377">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 R60 R61 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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="377">2.79452 1.88174 2.80620 1.87231 2.77659 1.88959 2.59624 2.81431 2.37823 2.41405 2.95068 2.99976 2.92039 2.93514 2.91622 2.92028 2.10293 2.95174 2.92957 2.09408 2.93701 3.02168 2.10555 2.94976 2.94118 2.93245 2.09471 2.09328 2.95239 2.08549 2.09199 2.10116 2.08371 2.08362 2.89242 2.96828 2.86495 2.93591 2.09095 2.09740 2.08997 2.07975 2.08938 2.90365 2.08935 2.86244 2.09516 2.08837 2.58784 2.07776 2.08790 2.08433 2.57622 2.07539 2.79329 2.07374 2.80337 2.07193 2.07512 2.08307 2.08249 1.85339 1.88386 1.86739 2.02376 1.73752 1.87459 1.96872 2.02147 1.90734 1.94575 1.98628 1.81613 1.84162 2.07789 1.86554 1.86011 1.89788 1.92162 1.91097 1.91915 1.91276 1.90143 1.99928 1.95496 1.84384 2.00976 1.80564 1.82562 1.93832 1.85981 1.85796 1.81384 1.98668 2.00476 1.98073 1.89613 1.94203 1.86701 1.90909 1.86362 1.80986 1.96264 1.93354 1.94819 1.93884 1.87203 1.91085 1.94836 1.87593 1.97882 1.87806 1.86716 1.86959 1.94387 1.87909 1.95234 1.95121 1.86737 1.84702 1.98013 1.91639 1.90047 1.96416 1.85802 1.97882 1.91685 1.89279 1.90767 1.89756 1.86670 1.92410 1.93882 1.95429 1.86994 1.88389 1.88988 1.87453 1.86804 1.91977 1.99363 1.92245 1.88428 1.93628 1.89743 1.92080 1.91746 1.92388 1.86652 2.01810 2.13486 2.12961 1.91835 1.90846 1.95347 1.91601 1.87971 1.88730 2.16977 2.01230 2.09978 2.14795 2.11125 2.02397 2.16390 1.98556 2.13249 2.12180 2.12904 2.03227 2.13051 2.12493 2.02774 1.82532 1.91847 1.91533 1.94571 1.94431 1.91302 1.32595 -2.99283 -0.84540 2.93135 0.72564 -1.31675 -2.25683 -0.10873 1.93406 -0.05067 -3.13972 3.12475 1.03411 -1.07103 3.10160 0.81312 -1.14179 -1.06902 2.92569 0.97078 1.08188 -1.20659 3.12168 1.31478 -0.67859 -2.87190 -0.68774 -2.68111 1.40877 -2.90244 1.38738 -0.80593 0.95920 -1.11507 3.12133 2.88214 0.80787 -1.23891 -1.20575 3.00317 0.95639 -3.06447 -0.99434 1.12110 1.30336 -2.90970 -0.79425 -0.95365 1.11648 -3.05126 1.01399 3.11766 -1.07547 -3.11751 -1.01384 1.07622 -1.01185 1.09182 -3.10131 -0.63051 -2.73777 1.45078 -2.86380 1.31213 -0.78251 1.31098 -0.79627 -2.89091 -0.85511 3.09768 1.12021 -2.96029 0.99249 -0.98498 1.23324 -1.09716 -3.07463 -2.99573 1.14782 -0.88645 -0.90492 -3.04455 1.20436 1.19161 -0.94802 -2.98229 -1.38976 0.79849 2.85968 0.91478 3.10304 -1.11896 2.89564 -1.19928 0.86190 -1.01664 1.06598 -3.14073 2.94128 -1.25928 0.81719 0.97209 3.05472 -1.15199 -1.73664 2.40656 0.36451 0.31208 -1.82791 2.41322 2.49385 0.35386 -1.68819 1.06483 -1.00391 -3.12777 -1.07639 3.13805 1.01419 3.11858 1.04984 -1.07403 1.31001 -0.85800 -2.92549 -2.88226 1.23292 -0.83457 -0.86995 -3.03796 1.17773 0.18825 2.32296 -1.86632 2.30524 -1.84323 0.25068 -1.88940 0.24531 2.33922 1.01586 -2.08854 -1.11851 2.06027 3.10893 0.00453 1.12895 -3.04982 -0.95897 -3.10247 -0.99805 1.09280 -0.98073 1.12368 -3.06866 2.05762 -1.13955 0.00517 3.09119 -2.07549 1.01053 0.87519 -1.23513 3.00912 3.01990 0.90958 -1.12935 -1.23140 2.94146 0.90253 3.02547 -0.06464 -1.18529 2.00778 0.95944 -2.13067 -0.96638 2.13814 1.13208 -2.04658 -3.09852 0.00601 -0.00446 3.13169 -3.10650 0.02965 -0.01475 3.11348 -3.09813 0.03009 3.14087 -0.00461 0.00447 -3.14101 -3.13134 0.01412 0.02291 -3.11481</array>
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                     </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">0.000054 0.000009 0.003699 0.000716</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">-1.418406e-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="61">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 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 23 24 24 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">11 50 14 52 19 55 25 28 25 27 8 11 12 18 9 13 29 10 17 30 14 16 31 15 19 14 32 33 15 34 35 36 37 38 21 22 23 20 39 40 41 42 43 25 44 21 45 46 24 47 48 49 26 51 27 53 27 54 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4788 0.9958 1.485 0.9908 1.4693 0.9999 1.3739 1.4893 1.2585 1.2775 1.5614 1.5874 1.5454 1.5532 1.5432 1.5453 1.1128 1.562 1.5503 1.1081 1.5542 1.599 1.1142 1.5609 1.5564 1.5518 1.1085 1.1077 1.5623 1.1036 1.107 1.1119 1.1027 1.1026 1.5306 1.5707 1.5161 1.5536 1.1065 1.1099 1.106 1.1006 1.1057 1.5365 1.1056 1.5147 1.1087 1.1051 1.3694 1.0995 1.1049 1.103 1.3633 1.0983 1.4781 1.0974 1.4835 1.0964 1.0981 1.1023 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =   -0.0001|-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|-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="118">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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 14 19 25 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 14 14 16 1 1 1 7 7 15 7 7 7 14 14 32 8 8 8 15 15 34 2 2 2 10 10 12 11 11 11 13 13 37 10 10 10 21 21 22 9 9 9 20 20 39 7 7 7 41 41 42 3 3 3 11 11 25 17 17 17 21 21 45 16 16 20 16 16 16 47 47 48 16 16 26 21 21 27 4 4 5 23 23 27 6 6 24 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">50 52 55 28 11 12 18 12 18 18 9 13 29 13 29 29 10 17 30 17 30 30 14 16 31 16 31 31 7 15 19 15 19 19 14 32 33 32 33 33 15 34 35 34 35 35 10 12 36 12 36 36 13 37 38 37 38 38 21 22 23 22 23 23 20 39 40 39 40 40 41 42 43 42 43 43 11 25 44 25 44 44 21 45 46 45 46 46 20 24 24 47 48 49 48 49 49 26 51 51 27 53 53 5 19 19 27 54 54 24 26 26 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">106.1913 107.9372 106.9938 115.9529 99.5527 107.4062 112.7993 115.822 109.2827 111.4831 113.8052 104.0567 105.5168 119.0542 106.8874 106.5762 108.7406 110.1008 109.4908 109.9595 109.5932 108.9438 114.5505 112.011 105.6444 115.1507 103.4553 104.6003 111.0578 106.559 106.4531 103.9254 113.8287 114.8645 113.4875 108.6401 111.27 106.9718 109.3828 106.7774 103.6974 112.4513 110.7838 111.6228 111.0875 107.2595 109.4836 111.6329 107.4827 113.3782 107.6048 106.9806 107.1195 111.3755 107.664 111.8607 111.7963 106.9927 105.8262 113.4529 109.801 108.8889 112.538 106.4565 113.3778 109.8275 108.4487 109.3012 108.7221 106.9539 110.2427 111.086 111.9728 107.1398 107.9387 108.2823 107.4028 107.031 109.9946 114.2267 110.1485 107.9612 110.9409 108.7145 110.0539 109.8623 110.2302 106.9437 115.6285 122.3185 122.0175 109.9132 109.3467 111.9259 109.7793 107.6994 108.1345 124.3186 115.2961 120.3087 123.0686 120.9656 115.965 123.9821 113.7644 122.1826 121.5701 121.9853 116.4405 122.0695 121.7494 116.1807 104.5833 109.9201 109.7404 111.4808 111.4009 109.6082</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="197">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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="197">50 50 50 52 52 52 55 55 55 28 28 25 25 25 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 14 14 14 31 31 31 1 1 1 7 7 7 19 19 19 1 1 1 7 7 7 15 15 15 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 21 21 21 23 23 23 10 10 21 21 22 22 9 9 9 39 39 39 40 40 40 3 3 11 11 44 44 17 17 45 45 46 46 16 16 20 20 16 16 51 51 21 21 53 53 23 23 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="197">1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="197">11 11 11 14 14 14 19 19 19 25 25 28 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="197">7 15 19 10 12 36 11 25 44 5 19 56 57 58 9 13 29 9 13 29 9 13 29 1 15 19 1 15 19 1 15 19 14 32 33 14 32 33 14 32 33 41 42 43 41 42 43 41 42 43 10 17 30 10 17 30 10 17 30 15 34 35 15 34 35 15 34 35 14 16 31 14 16 31 14 16 31 20 39 40 20 39 40 20 39 40 2 12 36 2 12 36 2 12 36 21 22 23 21 22 23 21 22 23 13 37 38 13 37 38 13 37 38 3 25 44 3 25 44 3 25 44 2 10 36 2 10 36 2 10 36 11 37 38 11 37 38 11 37 38 20 24 20 24 20 24 47 48 49 47 48 49 47 48 49 26 51 26 51 26 51 21 45 46 21 45 46 21 45 46 4 5 4 5 4 5 16 24 16 24 16 24 27 53 27 53 27 54 27 54 6 26 6 26 6 24 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="197">75.9714 -171.4768 -48.4381 167.9537 41.576 -75.4441 -129.307 -6.2298 110.8135 -2.9032 -179.8924 179.0347 59.25 -61.3654 177.7085 46.5885 -65.4195 -61.2501 167.6299 55.6218 61.9872 -69.1328 178.8592 75.3313 -38.8805 -164.548 -39.4044 -153.6161 80.7164 -166.2974 79.4908 -46.1766 54.958 -63.8891 178.8391 165.1343 46.2873 -70.9845 -69.0843 172.0687 54.7969 -175.5815 -56.9718 64.2346 74.6768 -166.7135 -45.5071 -54.6402 63.9696 -174.8241 58.0975 178.6286 -61.6198 -178.62 -58.0888 61.6627 -57.9747 62.5565 -177.692 -36.1255 -156.8625 83.1235 -164.0835 75.1795 -44.8345 75.1139 -45.6232 -165.6372 -48.994 177.484 64.1832 -169.6124 56.8657 -56.4352 70.6595 -62.8625 -176.1633 -171.6428 65.7653 -50.7897 -51.8481 -174.44 69.005 68.2744 -54.3175 -170.8725 -79.6276 45.7503 163.8476 52.4132 177.7911 -64.1116 165.9082 -68.714 49.3833 -58.249 61.0763 -179.9504 168.5232 -72.1515 46.8218 55.6969 175.0223 -66.0044 -99.5019 137.8858 20.8848 17.8807 -104.7316 138.2673 142.887 20.2748 -96.7263 61.0103 -57.5198 -179.2082 -61.6727 179.7971 58.1088 178.6814 60.1512 -61.5371 75.0579 -49.1599 -167.6185 -165.1411 70.641 -47.8175 -49.8446 -174.0625 67.479 10.786 133.096 -106.932 132.0808 -105.6092 14.3628 -108.2546 14.0553 134.0273 58.2046 -119.6645 -64.0859 118.045 178.1287 0.2596 64.6841 -174.742 -54.9451 -177.7582 -57.1843 62.6126 -56.1919 64.382 -175.8211 117.8927 -65.2915 0.2963 177.1121 -118.9167 57.8991 50.1449 -70.768 172.41 173.0278 52.1149 -64.7072 -70.5538 168.5333 51.7112 173.3466 -3.7036 -67.9123 115.0375 54.9719 -122.0784 -55.3697 122.5065 64.8632 -117.2606 -177.5321 0.3441 -0.2553 179.4326 -177.9893 1.6987 -0.8449 178.3894 -177.51 1.7242 179.9583 -0.2642 0.2559 -179.9665 -179.4128 0.8089 1.3125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="197">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.6685"
                                 y3="-0.0563"
                                 z3="-1.6556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.9068"
                                 y3="-2.1469"
                                 z3="1.5587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6829"
                                 y3="-2.1389"
                                 z3="-0.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
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                           </atom>
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                                 y3="2.1869"
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                                 x3="3.7594"
                                 y3="0.9994"
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                                 y3="-0.6541"
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                                 y3="-1.4811"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.8234"
                                 y3="1.1796"
                                 z3="-0.6028">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.2009"
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                                 z3="-0.4753">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.9441"
                                 y3="-1.3079"
                                 z3="-1.0297">
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                                 id="a27"
                                 x3="5.4964"
                                 y3="0.0397"
                                 z3="-1.2581">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.6951"
                                 y3="1.5173"
                                 z3="-0.5544">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4418"
                                 y3="0.9880"
                                 z3="-0.9910">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8291"
                                 y3="0.7903"
                                 z3="1.7646">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6511"
                                 y3="-0.1527"
                                 z3="-1.0280">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6476"
                                 y3="-1.4588"
                                 z3="-1.3021">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.1638"
                                 y3="-2.4808"
                                 z3="0.0366">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.2734"
                                 y3="2.9750"
                                 z3="-0.0595">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.4078"
                                 y3="2.2929"
                                 z3="1.5650">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2977"
                                 y3="-2.4327"
                                 z3="-0.4066">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.5112"
                                 y3="1.6634"
                                 z3="1.0731">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.3333"
                                 y3="2.1263"
                                 z3="-0.6437">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.0954"
                                 y3="3.0454"
                                 z3="0.8781">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.5433"
                                 y3="2.4267"
                                 z3="-0.7078">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.0280"
                                 y3="-1.5568"
                                 z3="2.1410">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.6270"
                                 y3="-0.5649"
                                 z3="2.5127">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.2041"
                                 y3="0.1750"
                                 z3="2.4168">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.1009"
                                 y3="-0.8181"
                                 z3="1.2647">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.1266"
                                 y3="2.1427"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.5335"
                                 y3="3.1292"
                                 z3="0.5046">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.1792"
                                 y3="-1.7045"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.3874"
                                 y3="-0.4366"
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                           </atom>
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                                 id="a49"
                                 x3="2.6999"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.6888"
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                           <atom elementType="H"
                                 id="a51"
                                 x3="3.5402"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.4389"
                                 y3="-2.9985"
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                                 id="a53"
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                           </atom>
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                                 id="a54"
                                 x3="5.4270"
                                 y3="-2.1474"
                                 z3="-1.5162">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.4027"
                                 y3="-2.6949"
                                 z3="0.1079">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.8095"
                                 y3="2.5154"
                                 z3="-0.1233">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.5598"
                                 y3="0.9103"
                                 z3="-0.2699">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.6281"
                                 y3="1.6104"
                                 z3="-1.6425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a55" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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">0.4611616 0.0861026 0.0819538</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2204 -0.4900 4.8778</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.7529 -148.7507 -176.1554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7660 4.4400 -1.6620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.1999 25.8023 -1.6024 -8.7660 4.4400 -1.6620</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-452.2519 -36.7422 -6.0722 -1.8018 44.3205 173.6101 -23.2980 -3.2097 -0.3429 40.2477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15424.1729 -1819.6498 -1252.9443 -597.1177 531.0449 59.4574 -49.8199 47.1179 22.8024 -2348.1054 -2871.2175 -521.9774 -104.4098 -53.9155 -11.0673</array>
                  </list>
               </module>
               <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>
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                                 id="a1"
                                 x3="-2.661154"
                                 y3="0.102935"
                                 z3="-1.685814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.009153"
                                 y3="-2.209539"
                                 z3="1.496921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.625823"
                                 y3="-2.131616"
                                 z3="-0.286987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.744666"
                                 y3="0.834487"
                                 z3="0.073056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.885454"
                                 y3="-1.088195"
                                 z3="-1.226037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.511786"
                                 y3="-0.088405"
                                 z3="-2.104693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.336793"
                                 y3="-0.303015"
                                 z3="0.429581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.510757"
                                 y3="0.995712"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.943952"
                                 z3="0.727043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.669343"
                                 y3="-0.273759"
                                 z3="0.09081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.723309"
                                 y3="0.133011"
                                 z3="-0.20863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606316"
                                 y3="-1.466601"
                                 z3="-0.278056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.451204"
                                 y3="2.136246"
                                 z3="0.617205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.879971"
                                 y3="-1.611521"
                                 z3="0.143836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.869991"
                                 y3="1.632357"
                                 z3="0.200032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.192096"
                                 y3="-0.363755"
                                 z3="0.570335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.677291"
                                 y3="2.257454"
                                 z3="0.389509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.537092"
                                 y3="-0.593203"
                                 z3="1.942237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.917841"
                                 y3="-0.776798"
                                 z3="0.200934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.191112"
                                 y3="2.208318"
                                 z3="0.73541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.837022"
                                 y3="0.96334"
                                 z3="0.163344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.34887"
                                 y3="-0.550553"
                                 z3="2.122035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.864356"
                                 y3="-1.558948"
                                 z3="-0.07622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.900173"
                                 y3="1.027096"
                                 z3="-0.697452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.265618"
                                 y3="-0.359953"
                                 z3="-0.40793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.929666"
                                 y3="-1.476676"
                                 z3="-0.922903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.520575"
                                 y3="-0.170125"
                                 z3="-1.302989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.050926"
                                 y3="1.284218"
                                 z3="-0.483129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.423663"
                                 y3="1.074351"
                                 z3="-0.939789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.889739"
                                 y3="0.823134"
                                 z3="1.827971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.730828"
                                 y3="-0.052045"
                                 z3="-0.999386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.615737"
                                 y3="-1.278724"
                                 z3="-1.370452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.130364"
                                 y3="-2.428718"
                                 z3="-0.114555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.204748"
                                 y3="3.099562"
                                 z3="0.138459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.388393"
                                 y3="2.287974"
                                 z3="1.711988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.355512"
                                 y3="-2.311412"
                                 z3="-0.577482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.605324"
                                 y3="1.757484"
                                 z3="1.012108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.258645"
                                 y3="2.180859"
                                 z3="-0.673944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.207715"
                                 y3="3.105861"
                                 z3="0.922431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.566339"
                                 y3="2.456293"
                                 z3="-0.696781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.056541"
                                 y3="-1.559686"
                                 z3="2.080964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.570178"
                                 y3="-0.667035"
                                 z3="2.462669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.138724"
                                 y3="0.19097"
                                 z3="2.437795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.02919"
                                 y3="-0.786938"
                                 z3="1.3009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.304538"
                                 y3="2.218728"
                                 z3="1.838256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.697192"
                                 y3="3.112436"
                                 z3="0.351046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.926206"
                                 y3="-1.518584"
                                 z3="2.427286">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.420138"
                                 y3="-0.50936"
                                 z3="2.389276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.823566"
                                 y3="0.23781"
                                 z3="2.68693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.709673"
                                 y3="-0.856944"
                                 z3="-1.946281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.468942"
                                 y3="-2.538739"
                                 z3="0.223465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.349871"
                                 y3="-2.945573"
                                 z3="1.56944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.339659"
                                 y3="1.99168"
                                 z3="-0.981461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.403026"
                                 y3="-2.369072"
                                 z3="-1.349154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.431377"
                                 y3="-2.440037"
                                 z3="-0.792772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.260448"
                                 y3="2.230243"
                                 z3="0.03357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.827408"
                                 y3="0.530006"
                                 z3="-0.27497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.961057"
                                 y3="1.431813"
                                 z3="-1.571501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a55" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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">0.4542935 0.0836177 0.0798126</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= 315 315 315 316 316 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="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= 21863 LenP2D= 67399.</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= 5.44D-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= 311 314 315 316 317 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">-1305.33966469336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.54807531733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208410623964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.73918720278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191111885453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.53891672095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.200270481829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44595746431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.907040743360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.81076801083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364810546513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.86306987454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052301863711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.93714454725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074074672716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95166761200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014523064743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95441030679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002742694795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95445325920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042952409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95469543179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242172594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95470918538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013753586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95470302187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006163513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471023349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007211624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471053874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471054514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471054549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471054541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.95471054543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1305.95471055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.301305555543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.837318045468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.336612547034e+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=   983040000 MDV=   982803035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982803035 LenY=   982686994</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">-2.84073929e+00 -1.92794683e-01 1.91907535e+00</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">0.004339495 0.022193806 -0.020847210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014856748 0.002303088 0.035641120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018500371 -0.021875563 -0.009569117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003735420 0.003933200 0.012722046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025440289 -0.016506958 -0.023103850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058582774 0.009782600 -0.042639332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008412614 -0.009033056 0.002539807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007574987 0.001534806 0.004770429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879373 -0.000505481 -0.005783882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009563552 0.001222892 0.007474109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006699928 0.003214231 0.017694773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608199 0.004745457 -0.001285813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005933997 0.006879678 0.000002437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001609609 0.011923044 -0.021575263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010828528 0.008869354 0.001920185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007731103 -0.004004154 -0.007522758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006836113 -0.002488705 0.002077336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001590425 0.004247840 -0.000640491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326919 0.008817350 0.014655989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450704 -0.000006946 -0.000510846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019059513 0.003769564 0.012733400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003688813 -0.002865682 0.011468290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020584349 -0.002463504 0.011582509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010417550 -0.012485166 -0.009777816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018599998 0.006178939 0.014275935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008680449 0.008224126 -0.005115928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037863230 -0.002704568 0.027043361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019036011 0.014206884 -0.007106876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449184 -0.004380020 -0.006309204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000677823 -0.002371931 0.008987681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654448 0.000126798 -0.005527777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752349 0.002496375 -0.007533200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002300495 -0.007684737 0.000950570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125924 0.005638525 -0.001475481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002197756 0.001847595 0.006709506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614100 -0.003286533 -0.012811248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008194202 -0.003217512 -0.002360828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840802 -0.003622399 -0.002457011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005036991 0.004215286 0.002690531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000439751 0.000400539 -0.007313699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314083 -0.006084320 -0.000259160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006652217 -0.001924936 -0.000881653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006188762 0.006255143 0.000747902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406540 0.009715837 0.010245770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698201 -0.001032703 0.008774578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005754770 0.002901624 -0.002297861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043245 -0.002970978 -0.001752865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005876954 0.003408446 -0.001925471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004903253 0.002685881 0.002493786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001953188 -0.017874304 -0.005661485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006784576 -0.005447534 0.005175124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008131185 -0.012829623 0.004291736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004007228 0.006232978 -0.001510283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005983403 -0.004280809 -0.004742021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010116812 -0.013904928 -0.002905215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202953 0.003872288 0.004197156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006158615 -0.004173485 -0.002105828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703960 -0.001817637 -0.006556594</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058582774</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010863885</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">-1305.99024741180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025515523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007743437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025484481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000310428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025524950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025527305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025527705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025527746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025527759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99025527758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1305.99025528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299609080423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.764974505142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.301321150218e+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=   983040000 MDV=   982803035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982803035 LenY=   982686994</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">-18.838457 -18.792241 -18.781818 -18.765496 -18.764077 -18.726147 -10.055903 -9.983275 -9.972545 -9.971570 -9.965007 -9.958583 -9.931742 -9.923894 -9.918424 -9.917937 -9.914067 -9.906114 -9.903897 -9.901817 -9.900668 -9.899660 -9.898859 -9.897607 -9.896697 -9.895102 -9.886245 -9.883126 -1.042364 -0.971355 -0.949987 -0.932536 -0.927773 -0.915753 -0.796733 -0.778790 -0.735452 -0.722482 -0.711859 -0.698853 -0.682471 -0.667158 -0.661386 -0.645517 -0.621102 -0.600936 -0.595306 -0.569882 -0.557277 -0.545493 -0.536876 -0.517088 -0.509673 -0.495234 -0.493105 -0.487704 -0.468402 -0.465028 -0.450816 -0.443310 -0.435131 -0.432676 -0.428089 -0.421368 -0.414028 -0.410947 -0.405749 -0.402111 -0.394489 -0.389161 -0.382450 -0.370827 -0.367131 -0.364052 -0.361718 -0.354039 -0.351443 -0.347155 -0.341025 -0.336121 -0.333017 -0.330282 -0.325951 -0.323636 -0.319000 -0.314821 -0.313316 -0.309412 -0.304966 -0.298366 -0.290684 -0.288307 -0.287497 -0.284985 -0.276795 -0.268727 -0.266258 -0.262601 -0.251920 -0.249405 -0.233317 -0.227885 -0.220537 -0.216647 -0.178076 -0.084680 -0.073307 -0.032242 0.012622 0.024261 0.032444 0.059457 0.065204 0.071833 0.074337 0.079920 0.083902 0.088870 0.090578 0.094341 0.098036 0.103625 0.112191 0.115991 0.119329 0.121759 0.122951 0.125817 0.134244 0.138046 0.139607 0.141256 0.144330 0.146082 0.149037 0.151620 0.154329 0.160516 0.162171 0.165369 0.167998 0.172416 0.174336 0.180197 0.182368 0.187691 0.190499 0.195301 0.200299 0.202676 0.205448 0.211808 0.213390 0.214419 0.218824 0.227674 0.230142 0.231212 0.237368 0.243279 0.244643 0.247608 0.255373 0.261401 0.264340 0.270896 0.276983 0.284029 0.290210 0.294908 0.301768 0.305000 0.311843 0.316846 0.319071 0.321973 0.330559 0.337353 0.342598 0.344800 0.348804 0.353935 0.363457 0.368484 0.374145 0.375729 0.378694 0.389997 0.393762 0.395142 0.400287 0.401721 0.406890 0.416950 0.424055 0.434975 0.442647 0.445792 0.449775 0.455614 0.460905 0.465326 0.477930 0.481921 0.482352 0.488500 0.495035 0.503220 0.508538 0.513919 0.517927 0.524211 0.526493 0.536499 0.540037 0.548237 0.557848 0.564132 0.576480 0.590630 0.599488 0.606657 0.609970 0.615768 0.623915 0.645170 0.646250 0.659390 0.666425 0.675671 0.685901 0.701003 0.719470 0.731042 0.746648 0.757186 0.764753 0.774917 0.776798 0.788224 0.791563 0.810279 0.813612 0.822071 0.825338 0.836337 0.843536 0.866275 0.874836 0.885125 0.896377 0.902135 0.906277 0.923633 0.928422 0.934456 0.941572 0.952174 0.961618 0.972632 0.977194 0.984347 0.992757 0.997352 1.006819 1.019583 1.021664 1.033976 1.040381 1.046822 1.057014 1.062393 1.072600 1.077692 1.092677 1.122314 1.124259 1.128148 1.137187 1.143723 1.154859 1.159568 1.176512 1.190183 1.200844 1.205096 1.214759 1.232383 1.245714 1.247336 1.264554 1.276079 1.305873 1.308705 1.323553 1.334464 1.344314 1.362314 1.381882 1.404108 1.468884 1.469833 1.508688 1.561158 1.593856 1.635386 1.653110 1.689621 1.726349 1.745743 1.832219 1.847909 22.355906 22.410365 22.483397 22.495176 22.545103 22.554684 22.578511 22.605303 22.612822 22.623691 22.629325 22.651956 22.665013 22.680169 22.693026 22.704031 22.708321 22.724394 22.752136 22.766201 22.778281 22.783318 41.475849 41.497407 41.525282 41.536965 41.583890 41.591021</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.115637 29.117208 29.118080 29.117845 29.117012 29.117591 15.955310 15.956618 15.958341 15.959344 15.956393 15.959419 15.957614 15.954547 15.957752 15.957335 15.953930 15.956821 15.955954 15.953715 15.957020 15.955337 15.955944 15.956235 15.952902 15.956900 15.955242 15.955661 2.478791 2.580992 2.637386 2.510710 2.640645 2.605602 1.375166 1.428926 1.512694 1.478272 1.628025 1.465693 1.576000 1.576234 1.573976 1.536126 1.442202 1.602228 1.510933 1.447675 1.403328 1.559573 1.645913 1.509969 1.605711 1.344772 1.507708 1.502890 1.411988 1.378310 1.586259 1.190653 1.340770 1.447422 1.667224 1.274690 1.295561 1.082144 1.403207 1.218276 1.317940 1.295805 1.196884 1.515695 1.272265 1.346291 1.198595 1.135133 1.468127 1.265213 1.395232 1.758916 1.493187 1.404758 1.614806 1.595056 1.436434 1.764257 1.557589 1.572645 1.418481 1.682835 1.686763 1.727384 1.451402 1.938285 1.706674 1.604054 1.814862 2.020941 1.858653 2.044385 1.240757 2.148965 1.898153 1.873192 2.357577 1.849598 2.329513 1.409509 2.167005 1.655988 1.446615 1.681608 1.758088 1.180860 1.324047 1.293646 1.297906 1.500243 1.258164 1.379569 1.454484 1.316297 1.343380 1.237342 1.807247 1.263314 1.407052 1.213145 1.641717 1.270265 1.348177 1.319538 1.481477 1.427093 1.219083 1.460689 1.331714 1.380395 1.329629 1.415127 1.638294 1.434952 1.539438 1.508555 1.628584 1.514205 1.420633 1.413417 1.489110 1.648907 1.485010 1.607549 1.398831 1.483657 1.598063 1.323583 1.429062 1.564545 1.720352 1.675571 1.303457 1.685612 1.723548 1.820311 1.645611 1.963570 1.923616 1.863868 1.639576 1.572307 1.555963 1.696007 1.487323 1.681264 1.900887 1.958060 1.677651 1.915420 1.635364 1.901478 2.150599 1.714132 2.040908 2.136814 1.975623 2.223040 1.774306 2.190434 2.193787 2.023810 2.102790 1.973508 2.117972 2.146391 2.267317 2.093354 1.974382 2.256344 2.056934 2.228925 1.949394 2.594558 2.409961 1.994833 2.087021 1.801466 2.242758 2.107160 2.228271 1.955638 2.214063 2.172782 1.989517 2.163638 2.137320 2.092542 2.498156 1.945060 2.275713 2.282216 2.262662 2.182014 2.413999 2.242969 2.420444 2.283642 2.226975 2.231257 2.250904 2.102802 2.129813 2.228798 2.355128 2.260389 2.330381 2.414499 2.565550 2.554891 2.448752 2.595765 2.466988 2.681231 2.428861 2.687510 2.545521 2.561921 2.716779 2.762335 2.645289 2.696983 2.779884 2.787960 2.778349 2.808389 2.858133 2.897601 2.844947 2.904980 2.893329 2.957807 2.915528 3.013133 2.847230 2.887295 2.912332 2.983938 2.833317 2.934287 2.703237 3.035440 2.838103 2.808193 2.932234 2.893521 2.887497 2.837493 2.930802 2.821264 2.734081 2.864388 2.849375 2.749945 2.804138 2.839058 2.987040 2.846414 2.774693 2.841532 2.827957 2.853776 2.908796 2.787755 2.858173 2.794209 2.999637 3.060812 3.059568 3.010254 2.921029 3.028423 3.125041 3.009179 3.231360 3.285516 3.658781 4.537819 3.940582 5.197017 5.171609 4.979549 4.808395 5.208876 57.413538 57.410544 57.391261 57.415775 57.410105 57.392992 57.409917 57.409962 57.404215 57.396710 57.393146 57.402723 57.400879 57.383453 57.406829 57.380587 57.398025 57.396375 57.397720 57.401780 57.401724 57.394962 105.849261 105.845794 105.842916 105.847091 105.842488 105.842095</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.299609080423D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16522.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T16:13:52.000+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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                        id="a30"
                        x3="0.88973905"
                        y3="0.82313422"
                        z3="1.827971"/>
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                        id="a31"
                        x3="1.73082783"
                        y3="-0.05204512"
                        z3="-0.99938598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.61573747"
                        y3="-1.27872413"
                        z3="-1.3704516"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.13036428"
                        y3="-2.42871837"
                        z3="-0.11455543"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.20474829"
                        y3="3.09956221"
                        z3="0.13845862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3883934"
                        y3="2.2879738"
                        z3="1.71198829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.35551237"
                        y3="-2.3114125"
                        z3="-0.57748166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.60532389"
                        y3="1.75748358"
                        z3="1.01210834"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.25864462"
                        y3="2.18085941"
                        z3="-0.67394405"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.20771456"
                        y3="3.10586075"
                        z3="0.92243108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5663387"
                        y3="2.45629323"
                        z3="-0.69678055"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.05654142"
                        y3="-1.55968559"
                        z3="2.08096378"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.57017805"
                        y3="-0.66703511"
                        z3="2.46266861"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.13872372"
                        y3="0.19096972"
                        z3="2.43779457"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.02919002"
                        y3="-0.78693828"
                        z3="1.30089984"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.30453802"
                        y3="2.2187282"
                        z3="1.83825562"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.6971922"
                        y3="3.11243571"
                        z3="0.35104625"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.92620643"
                        y3="-1.51858383"
                        z3="2.42728593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.42013829"
                        y3="-0.50935967"
                        z3="2.38927608"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.8235663"
                        y3="0.23781037"
                        z3="2.68693003"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.70967262"
                        y3="-0.85694371"
                        z3="-1.94628144"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.46894174"
                        y3="-2.53873939"
                        z3="0.22346507"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.34987136"
                        y3="-2.94557325"
                        z3="1.56944035"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.33965941"
                        y3="1.99167993"
                        z3="-0.98146123"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.40302649"
                        y3="-2.36907236"
                        z3="-1.34915412"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.43137715"
                        y3="-2.44003713"
                        z3="-0.79277232"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.26044816"
                        y3="2.23024304"
                        z3="0.03356981"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.82740814"
                        y3="0.53000596"
                        z3="-0.27496952"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.96105671"
                        y3="1.43181308"
                        z3="-1.57150108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a55" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" 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/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176624</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</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="-2.66115"
                        y3="0.10294"
                        z3="-1.68581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.00915"
                        y3="-2.20954"
                        z3="1.49692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.62582"
                        y3="-2.13162"
                        z3="-0.28699"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.74467"
                        y3="0.83449"
                        z3="0.07306"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.88545"
                        y3="-1.0882"
                        z3="-1.22604"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.51179"
                        y3="-0.08841"
                        z3="-2.10469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33679"
                        y3="-0.30302"
                        z3="0.42958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51076"
                        y3="0.99571"
                        z3="0.16683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.92623"
                        y3="0.94395"
                        z3="0.72704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.66934"
                        y3="-0.27376"
                        z3="0.09081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72331"
                        y3="0.13301"
                        z3="-0.20863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.60632"
                        y3="-1.4666"
                        z3="-0.27806"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4512"
                        y3="2.13625"
                        z3="0.61721"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.87997"
                        y3="-1.61152"
                        z3="0.14384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.86999"
                        y3="1.63236"
                        z3="0.20003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1921"
                        y3="-0.36376"
                        z3="0.57034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67729"
                        y3="2.25745"
                        z3="0.38951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.53709"
                        y3="-0.5932"
                        z3="1.94224"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.91784"
                        y3="-0.7768"
                        z3="0.20093"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.19111"
                        y3="2.20832"
                        z3="0.73541"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.83702"
                        y3="0.96334"
                        z3="0.16334"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.34887"
                        y3="-0.55055"
                        z3="2.12203"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.86436"
                        y3="-1.55895"
                        z3="-0.07622"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.90017"
                        y3="1.0271"
                        z3="-0.69745"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.26562"
                        y3="-0.35995"
                        z3="-0.40793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.92967"
                        y3="-1.47668"
                        z3="-0.9229"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.52058"
                        y3="-0.17013"
                        z3="-1.30299"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.05093"
                        y3="1.28422"
                        z3="-0.48313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.42366"
                        y3="1.07435"
                        z3="-0.93979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.88974"
                        y3="0.82313"
                        z3="1.82797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.73083"
                        y3="-0.05205"
                        z3="-0.99939"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.61574"
                        y3="-1.27872"
                        z3="-1.37045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.13036"
                        y3="-2.42872"
                        z3="-0.11456"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.20475"
                        y3="3.09956"
                        z3="0.13846"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.38839"
                        y3="2.28797"
                        z3="1.71199"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.35551"
                        y3="-2.31141"
                        z3="-0.57748"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.60532"
                        y3="1.75748"
                        z3="1.01211"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.25865"
                        y3="2.18086"
                        z3="-0.67394"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.20772"
                        y3="3.10586"
                        z3="0.92243"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.56634"
                        y3="2.45629"
                        z3="-0.69678"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.05654"
                        y3="-1.55969"
                        z3="2.08096"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.57018"
                        y3="-0.66704"
                        z3="2.46267"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.13872"
                        y3="0.19097"
                        z3="2.4378"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.02919"
                        y3="-0.78694"
                        z3="1.3009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.30454"
                        y3="2.21873"
                        z3="1.83826"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.69719"
                        y3="3.11244"
                        z3="0.35105"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.92621"
                        y3="-1.51858"
                        z3="2.42729"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.42014"
                        y3="-0.50936"
                        z3="2.38928"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.82357"
                        y3="0.23781"
                        z3="2.68693"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.70967"
                        y3="-0.85694"
                        z3="-1.94628"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.46894"
                        y3="-2.53874"
                        z3="0.22347"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.34987"
                        y3="-2.94557"
                        z3="1.56944"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.33966"
                        y3="1.99168"
                        z3="-0.98146"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.40303"
                        y3="-2.36907"
                        z3="-1.34915"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.43138"
                        y3="-2.44004"
                        z3="-0.79277"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.26045"
                        y3="2.23024"
                        z3="0.03357"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.82741"
                        y3="0.53001"
                        z3="-0.27497"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.96106"
                        y3="1.43181"
                        z3="-1.5715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a55" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 30 O 6"/>
               <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/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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-28953.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=000176624-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=7GB</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">000176624</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">0.000356 0.000078 0.123138 0.022648</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">-1.313126e-05</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">2858.0539838273</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="-2.528162"
                                 y3="-0.004498"
                                 z3="-1.712222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.185652"
                                 y3="-2.074472"
                                 z3="1.58494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.460218"
                                 y3="-2.157149"
                                 z3="-0.170182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.609169"
                                 y3="0.803204"
                                 z3="0.017476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.736537"
                                 y3="-1.198392"
                                 z3="-1.157923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.643722"
                                 y3="-0.125108"
                                 z3="-2.177938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.187141"
                                 y3="-0.26329"
                                 z3="0.415761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.376873"
                                 y3="1.025069"
                                 z3="0.066958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.063834"
                                 y3="1.023603"
                                 z3="0.619962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.81647"
                                 y3="-0.223651"
                                 z3="0.05629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.58203"
                                 y3="0.117317"
                                 z3="-0.239436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.448147"
                                 y3="-1.46113"
                                 z3="-0.222475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.327069"
                                 y3="2.181592"
                                 z3="0.451251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.042067"
                                 y3="-1.563707"
                                 z3="0.197982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.742681"
                                 y3="1.637674"
                                 z3="0.075629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.342884"
                                 y3="-0.267423"
                                 z3="0.530595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.798536"
                                 y3="2.321238"
                                 z3="0.19609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.375441"
                                 y3="-0.460327"
                                 z3="1.944871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.764154"
                                 y3="-0.777598"
                                 z3="0.233966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.314794"
                                 y3="2.309786"
                                 z3="0.534538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.970906"
                                 y3="1.038313"
                                 z3="0.037244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.51073"
                                 y3="-0.355076"
                                 z3="2.089886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.024367"
                                 y3="-1.493596"
                                 z3="-0.044326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.028262"
                                 y3="1.059256"
                                 z3="-0.832747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.119926"
                                 y3="-0.413889"
                                 z3="-0.390994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.083762"
                                 y3="-1.453268"
                                 z3="-0.901403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.658152"
                                 y3="-0.16692"
                                 z3="-1.366267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.923479"
                                 y3="1.203467"
                                 z3="-0.557236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.297095"
                                 y3="1.035205"
                                 z3="-1.042952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.035082"
                                 y3="0.97155"
                                 z3="1.726503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.869176"
                                 y3="-0.06997"
                                 z3="-1.046012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.465986"
                                 y3="-1.342102"
                                 z3="-1.324396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.960703"
                                 y3="-2.416591"
                                 z3="0.004263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.093935"
                                 y3="3.115597"
                                 z3="-0.088379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.259537"
                                 y3="2.402196"
                                 z3="1.533974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.521004"
                                 y3="-2.302327"
                                 z3="-0.481242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.474589"
                                 y3="1.805634"
                                 z3="0.883056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.142385"
                                 y3="2.126278"
                                 z3="-0.828385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.322844"
                                 y3="3.196346"
                                 z3="0.677966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.679091"
                                 y3="2.450519"
                                 z3="-0.899762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.883494"
                                 y3="-1.421647"
                                 z3="2.147127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.404761"
                                 y3="-0.491259"
                                 z3="2.462605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.982696"
                                 y3="0.346948"
                                 z3="2.394332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.868972"
                                 y3="-0.720045"
                                 z3="1.333115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.434526"
                                 y3="2.390394"
                                 z3="1.633815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.808728"
                                 y3="3.193352"
                                 z3="0.091118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.100442"
                                 y3="-1.3065"
                                 z3="2.457804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.583024"
                                 y3="-0.285963"
                                 z3="2.347059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.980156"
                                 y3="0.461523"
                                 z3="2.607788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.567721"
                                 y3="-0.979255"
                                 z3="-1.911845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.641422"
                                 y3="-2.456818"
                                 z3="0.318595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.534876"
                                 y3="-2.811423"
                                 z3="1.70762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.455533"
                                 y3="2.008746"
                                 z3="-1.179359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.56434"
                                 y3="-2.36556"
                                 z3="-1.274094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.265293"
                                 y3="-2.505084"
                                 z3="-0.650447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.140297"
                                 y3="2.177718"
                                 z3="-0.099344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.690457"
                                 y3="0.45563"
                                 z3="-0.297286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.841572"
                                 y3="1.283591"
                                 z3="-1.653268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a55" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 30 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23179999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,28,20,17,26,13,23,15,24,12,21,27,9,8,14,10,19,25,16,7,11,6,2,3,5,1,4/CRV:6.3,8.3,10.3,12.3,13.3,19.3,23.1,26.1/rA:58OOOOO1O1CCCCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s3s11;s17;s16s20;s16;s16;s21;s4s5s19;s23;s6s24s26;s4;s8;s9;s10;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;s1;s23;s2;s24;s26;s3;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">0.4542934 0.0836177 0.0798126</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= 21863 LenP2D= 67399.</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= 5.44D-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= 312 316 317 317 317 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">-1305.40791644982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.45795734408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050040894259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97087140341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.487085940670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.76859508575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.797723682338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.69812653021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070468555537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.84373726138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145610731170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.96697127469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123234013301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.98909727694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022126002257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.98920623027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108953324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99002841377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000822183504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99009272020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064306432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99016527689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072556690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.98910643603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001058840860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99020157684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001095140805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027713435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075557513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027771160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027878850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001076904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027886733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027887216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027887430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027887444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.99027887449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1305.99027887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299609036678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.764974490494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.301321191115e+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=   939524096 MDV=   939286563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939286563 LenY=   939170522</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= 939523172 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= 720000000 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= 4.57D+02 1.03D+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= 2.54D+02 3.01D+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= 8.05D-01 4.84D-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= 5.60D-04 1.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 6.01D-08 1.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 8.45D-12 4.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 5.61D-15 4.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 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 253.14 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">327.783 -6.251 228.371 -28.684 5.737 203.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.784 -2.654 405.260 -100.077 19.929 429.703</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">PT15869.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T18:24:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.83846 -18.79223 -18.78181 -18.76551 -18.76407 -18.72615 -10.05590 -9.98327 -9.97254 -9.97157 -9.96501 -9.95858 -9.93174 -9.92389 -9.91843 -9.91794 -9.91407 -9.90612 -9.90390 -9.90182 -9.90067 -9.89966 -9.89886 -9.89761 -9.89669 -9.89511 -9.88624 -9.88312 -1.04236 -0.97135 -0.94998 -0.93254 -0.92777 -0.91575 -0.79673 -0.77879 -0.73545 -0.72248 -0.71186 -0.69885 -0.68247 -0.66716 -0.66138 -0.64552 -0.62110 -0.60094 -0.59531 -0.56988 -0.55728 -0.54549 -0.53688 -0.51709 -0.50967 -0.49523 -0.49310 -0.48770 -0.46840 -0.46502 -0.45082 -0.44331 -0.43513 -0.43267 -0.42809 -0.42137 -0.41403 -0.41095 -0.40575 -0.40211 -0.39449 -0.38916 -0.38245 -0.37083 -0.36713 -0.36405 -0.36171 -0.35404 -0.35144 -0.34715 -0.34103 -0.33612 -0.33302 -0.33028 -0.32595 -0.32364 -0.31900 -0.31482 -0.31332 -0.30941 -0.30497 -0.29836 -0.29068 -0.28831 -0.28750 -0.28498 -0.27680 -0.26873 -0.26626 -0.26260 -0.25192 -0.24940 -0.23332 -0.22788 -0.22054 -0.21665 -0.17808</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.08468 -0.07331 -0.03225 0.01263 0.02426 0.03244 0.05946 0.06520 0.07183 0.07434 0.07991 0.08391 0.08887 0.09058 0.09434 0.09804 0.10362 0.11219 0.11599 0.11933 0.12176 0.12295 0.12582 0.13424 0.13805 0.13961 0.14126 0.14433 0.14609 0.14905 0.15162 0.15433 0.16051 0.16218 0.16537 0.16800 0.17242 0.17434 0.18020 0.18237 0.18769 0.19050 0.19531 0.20029 0.20267 0.20545 0.21180 0.21339 0.21442 0.21882 0.22767 0.23015 0.23121 0.23737 0.24328 0.24464 0.24761 0.25537 0.26140 0.26434 0.27089 0.27698 0.28403 0.29021 0.29493 0.30177 0.30500 0.31186 0.31685 0.31908 0.32198 0.33056 0.33736 0.34261 0.34480 0.34881 0.35393 0.36346 0.36849 0.37415 0.37574 0.37870 0.39000 0.39377 0.39515 0.40028 0.40172 0.40689 0.41695 0.42405 0.43499 0.44264 0.44580 0.44979 0.45562 0.46091 0.46533 0.47793 0.48193 0.48236 0.48849 0.49504 0.50321 0.50853 0.51392 0.51792 0.52421 0.52649 0.53651 0.53999 0.54825 0.55786 0.56413 0.57648 0.59063 0.59952 0.60665 0.60997 0.61577 0.62392 0.64516 0.64625 0.65938 0.66642 0.67566 0.68590 0.70099 0.71947 0.73105 0.74665 0.75719 0.76475 0.77491 0.77680 0.78822 0.79156 0.81028 0.81361 0.82207 0.82534 0.83634 0.84354 0.86627 0.87483 0.88511 0.89637 0.90213 0.90627 0.92363 0.92842 0.93445 0.94156 0.95217 0.96162 0.97263 0.97719 0.98435 0.99275 0.99735 1.00681 1.01958 1.02166 1.03398 1.04039 1.04681 1.05701 1.06239 1.07259 1.07769 1.09267 1.12231 1.12425 1.12814 1.13719 1.14372 1.15486 1.15957 1.17651 1.19019 1.20084 1.20510 1.21475 1.23238 1.24572 1.24734 1.26455 1.27609 1.30587 1.30871 1.32356 1.33446 1.34432 1.36233 1.38188 1.40411 1.46889 1.46983 1.50869 1.56117 1.59387 1.63539 1.65312 1.68962 1.72636 1.74574 1.83221 1.84791 22.35591 22.41037 22.48340 22.49518 22.54510 22.55468 22.57851 22.60530 22.61282 22.62369 22.62933 22.65196 22.66501 22.68017 22.69303 22.70403 22.70832 22.72439 22.75213 22.76620 22.77828 22.78332 41.47585 41.49741 41.52529 41.53696 41.58389 41.59103</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">-0.446922 -0.466999 -0.471080 -0.248802 -0.258155 -0.258165 0.424481 -0.120320 -0.142426 -0.168416 0.227062 -0.666179 -0.557206 -0.154238 -0.499790 0.136159 -0.479613 -0.896640 -0.316230 -0.647794 0.574013 -0.774739 -0.189008 -0.656594 0.210197 -0.415202 0.182857 -0.495743 0.257077 0.246509 0.245234 0.217316 0.270501 0.220952 0.228419 0.218750 0.242346 0.236992 0.227048 0.218915 0.231499 0.276533 0.221993 0.256726 0.224347 0.233421 0.278623 0.227746 0.216310 0.343585 0.260264 0.345702 0.261096 0.251146 0.375228 0.239697 0.248715 0.252805</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">-0.103337 -0.121298 -0.095852 -0.248802 -0.258155 -0.258165 0.424481 0.136756 0.104083 0.076818 0.227062 -0.178362 -0.107835 0.064512 -0.020452 0.136159 -0.033651 -0.166615 -0.059504 -0.190026 0.574013 -0.052061 0.071256 -0.395498 0.210197 -0.164056 0.182857 0.245474</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">-3.41232049e+00 4.66038287e-01 1.53587225e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.27782992e+02 -6.25121137e+00 2.28370963e+02 -2.86838029e+01 5.73744732e+00 2.03267970e+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">-14.7076 -6.9195 -2.7906 0.0003 0.0005 0.0006 20.6587 31.2229 46.1097</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>
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         </module>
      </module>
   </module>
</module>
