<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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,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="5.3344" y3="0.1747" z3="1.6639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.4732"
                        y3="-0.4483"
                        z3="-0.4178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.0014"
                        y3="2.1087"
                        z3="0.4675"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0333"
                        y3="0.0083"
                        z3="-0.0778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0935"
                        y3="-1.1381"
                        z3="0.3453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3162"
                        y3="-1.0139"
                        z3="-0.2413"/>
                  <atom elementType="C" id="a7" x3="0.9418" y3="0.3441" z3="0.1906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3865"
                        y3="0.5374"
                        z3="-0.4237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3299"
                        y3="-0.4604"
                        z3="0.6189"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4442"
                        y3="1.3143"
                        z3="0.4721"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0136"
                        y3="1.5469"
                        z3="-0.0433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9056"
                        y3="-2.3936"
                        z3="0.0470"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3473"
                        y3="-1.9885"
                        z3="0.4034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2041"
                        y3="-2.1764"
                        z3="0.2268"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2115"
                        y3="-0.7503"
                        z3="-0.2964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2332"
                        y3="0.1205"
                        z3="-1.6114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0995"
                        y3="1.6777"
                        z3="0.3610"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6639"
                        y3="-1.9403"
                        z3="0.0077"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3138"
                        y3="0.9130"
                        z3="-1.9233"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.7062"
                        y3="-0.6450"
                        z3="-0.5236"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5753"
                        y3="0.2014"
                        z3="0.1159"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.5956"
                        y3="1.8111"
                        z3="0.0622"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.3367"
                        y3="0.4951"
                        z3="0.2739"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6597"
                        y3="1.7014"
                        z3="0.3025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.9810"
                        y3="-1.1014"
                        z3="1.4423"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2602"
                        y3="-1.0607"
                        z3="-1.3347"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0658"
                        y3="0.2816"
                        z3="1.2842"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2768"
                        y3="-0.2721"
                        z3="1.7002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4249"
                        y3="1.2916"
                        z3="1.5692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.0471"
                        y3="2.1810"
                        z3="0.1869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0690"
                        y3="1.7919"
                        z3="-1.1079"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.3848"
                        y3="2.4375"
                        z3="0.4557"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5743"
                        y3="-3.2509"
                        z3="0.6416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8349"
                        y3="-2.6751"
                        z3="-1.0096"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0221"
                        y3="-2.3247"
                        z3="-0.3906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.6670"
                        y3="-2.4891"
                        z3="1.3249"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.9112"
                        y3="-3.0879"
                        z3="-0.3081"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.0519"
                        y3="-2.3738"
                        z3="1.2952"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.8321"
                        y3="0.9982"
                        z3="-1.8734"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2889"
                        y3="0.2210"
                        z3="-2.1532"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.7440"
                        y3="-0.7533"
                        z3="-2.0291"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.9806"
                        y3="1.5119"
                        z3="1.4404"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.6239"
                        y3="2.6424"
                        z3="0.1465"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.3021"
                        y3="-2.8153"
                        z3="0.1047"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.3028"
                        y3="0.9517"
                        z3="-2.3919"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.7226"
                        y3="0.1904"
                        z3="-2.4951"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.8700"
                        y3="1.9028"
                        z3="-2.0713"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.2020"
                        y3="-1.5866"
                        z3="-0.2556"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.8903"
                        y3="-0.4875"
                        z3="-1.5929"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.7407"
                        y3="2.1586"
                        z3="-0.9670"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.0123"
                        y3="2.5800"
                        z3="0.7240"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.3837"
                        y3="0.6193"
                        z3="-0.0252"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.2507"
                        y3="2.2081"
                        z3="-0.5732"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.1135"
                        y3="2.0053"
                        z3="1.1991"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.8291"
                        y3="-0.6550"
                        z3="1.7746"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.3261"
                        y3="1.7198"
                        z3="1.2976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/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-1649.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=000150891.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000150891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 22 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">23 55 21 24 56 5 9 10 16 6 12 25 7 14 26 8 11 27 15 17 19 13 21 28 11 29 30 31 32 13 33 34 35 36 18 37 38 18 20 39 40 41 22 42 43 44 45 46 47 23 48 49 24 23 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4265 0.9723 1.2301 1.4118 0.9725 1.5416 1.5447 1.5346 1.5506 1.5319 1.5247 1.1034 1.5563 1.5359 1.0958 1.5817 1.5538 1.1024 1.5346 1.5571 1.5476 1.5433 1.4973 1.0989 1.5383 1.0975 1.0936 1.0938 1.0959 1.5394 1.0947 1.0957 1.0949 1.0963 1.4949 1.0967 1.0971 1.3448 1.5155 1.0944 1.0933 1.095 1.5315 1.0985 1.0967 1.0874 1.0951 1.0948 1.0948 1.5275 1.0974 1.0964 1.5139 1.5251 1.0959 1.0967 1.0959 1.0913 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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 A119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">23 24 5 5 5 9 9 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 11 7 7 7 15 15 17 4 4 4 13 13 21 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 13 13 33 9 9 9 12 12 35 6 6 6 18 18 37 8 8 18 4 4 4 39 39 40 8 8 8 22 22 42 14 14 15 8 8 8 45 45 46 15 15 15 23 23 48 2 2 9 17 17 17 23 23 50 1 1 1 20 20 22 3 3 3 21 21 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">55 56 9 10 16 10 16 16 6 12 25 12 25 25 7 14 26 14 26 26 8 11 27 11 27 27 15 17 19 17 19 19 13 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 37 38 37 38 38 18 20 20 39 40 41 40 41 41 22 42 43 42 43 43 15 44 44 45 46 47 46 47 47 23 48 49 48 49 49 9 24 24 23 50 51 50 51 51 20 22 52 22 52 52 21 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="119">107.5653 107.5591 99.3394 107.4875 113.8186 114.7595 111.0882 110.0171 113.304 103.5295 108.0773 118.8143 106.5102 106.0341 109.5352 110.727 109.3647 110.0896 109.5548 107.5369 111.4697 112.7387 105.7268 114.1138 106.8261 105.212 110.8708 108.1809 111.2889 109.0588 108.0158 109.3963 104.2947 114.3632 110.564 112.4169 107.9157 107.1585 111.4458 110.3251 111.6768 108.7655 107.7875 106.6651 113.8506 110.5512 109.6961 108.2316 107.9641 106.2343 103.7002 112.1737 111.4587 111.3332 110.5663 107.6412 106.3997 114.3455 109.7568 109.1782 110.3373 106.8341 113.5982 109.0283 110.6584 108.6982 107.8557 106.7613 122.8455 117.353 119.8011 111.4292 112.6696 112.3141 106.278 107.0615 106.6924 114.3813 109.5786 110.306 108.0952 107.9902 106.1408 124.7878 115.6567 119.555 112.3823 111.793 111.6818 106.7097 106.0399 107.8916 112.3754 110.4483 108.7714 109.052 109.4299 106.5932 121.2938 122.418 116.2882 111.868 109.8883 108.3311 109.8544 109.668 107.1024 109.9032 109.1656 107.0338 111.7769 109.659 109.1816 110.6846 108.4215 107.3872 109.8921 110.4106 109.9915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="202">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 D199 D200 D201 D202</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="202">55 55 55 56 56 56 9 9 9 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 14 14 14 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 4 4 4 21 21 21 28 28 28 4 4 13 13 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 6 6 37 37 38 38 8 8 20 20 8 8 8 18 18 18 8 8 8 42 42 42 43 43 43 15 15 15 48 48 48 49 49 49 2 2 2 9 9 9 17 17 17 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="202">1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="202">23 23 23 24 24 24 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="202">20 22 52 21 53 54 6 12 25 6 12 25 6 12 25 13 21 28 13 21 28 13 21 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 8 11 27 8 11 27 8 11 27 18 37 38 18 37 38 18 37 38 15 17 19 15 17 19 15 17 19 10 31 32 10 31 32 10 31 32 18 20 18 20 18 20 22 42 43 22 42 43 22 42 43 45 46 47 45 46 47 45 46 47 12 35 36 12 35 36 12 35 36 2 24 2 24 2 24 7 31 32 7 31 32 7 31 32 9 35 36 9 35 36 9 35 36 15 44 15 44 15 44 14 44 14 44 23 48 49 23 48 49 23 50 51 23 50 51 23 50 51 1 22 52 1 22 52 1 22 52 3 53 54 3 53 54 1 20 52 1 20 52 1 20 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="202">58.3644 -178.7098 -60.6569 64.8574 -174.5393 -55.73 177.6684 47.6217 -64.5502 -62.5418 167.4115 55.2396 59.557 -70.4898 177.3383 -40.1206 -163.3081 75.6419 -154.4017 82.4107 -38.6393 80.0163 -43.1713 -164.2213 57.8487 -63.0871 178.4676 167.2801 46.3443 -72.101 -66.5823 172.4819 54.0366 -174.8834 -55.5256 64.9987 73.9944 -166.6479 -46.1236 -54.192 65.1657 -174.31 57.8997 179.4975 -62.1765 179.7478 -58.6544 59.6716 -60.7902 60.8076 179.1335 -36.5806 -156.8257 82.3882 -163.2189 76.536 -44.2501 77.0743 -43.1708 -163.9569 -178.4659 -48.6112 65.8189 59.5536 -170.5917 -56.1615 -58.5059 71.3487 -174.2211 -164.4891 74.1304 -43.0021 -43.218 -164.5986 78.2689 76.0792 -45.3013 -162.4338 -44.1931 -163.7343 76.0591 -173.3248 67.1341 -53.0726 70.8454 -48.6957 -168.9024 47.5722 -74.5054 168.6658 176.0631 53.9855 -62.8433 -67.1694 170.7531 53.9242 14.1728 -165.597 133.1863 -46.5835 -108.0085 72.2217 169.1532 47.6107 -68.8905 48.4768 -73.0656 170.4332 -69.4628 168.9948 52.4936 -174.1905 -54.2211 66.7776 -52.2666 67.7028 -171.2985 66.3235 -173.7071 -52.7084 18.7276 -101.8716 138.111 143.1721 22.5729 -97.4445 -98.8741 140.5267 20.5093 117.7947 -62.1979 -0.8914 179.1161 -119.2919 60.7156 -52.6338 70.7151 -174.6884 69.2095 -167.4417 -52.8452 -175.5079 -52.1591 62.4374 10.8034 134.6751 -108.2009 131.6172 -104.5111 12.6129 -108.7769 15.0948 132.2188 13.5343 -166.221 135.099 -44.6562 -109.504 70.7408 1.5235 -178.7301 -178.7121 1.0343 49.2628 171.2843 -72.0602 -130.5143 -8.4929 108.1627 -54.3027 67.9985 -175.302 68.0512 -169.6476 -52.9481 -177.5173 -55.2161 61.4834 70.3156 -51.059 -172.2862 -52.4954 -173.87 64.9028 -168.7389 69.8865 -51.3407 30.5725 -89.1518 149.3434 -149.4351 90.8407 -30.6642 -67.6357 54.1645 175.6678 170.0437 -68.1561 53.3472 52.5855 174.3857 -64.111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="202">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 21736 NPrTT= 108480 LenC2= 18929 LenP2D= 59404.</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= 304 RedAO= T EigKep= 6.74D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 336</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="162">0.00201 0.00233 0.00245 0.00320 0.00432 0.00483 0.00491 0.00549 0.00563 0.00650 0.00693 0.00943 0.01002 0.01190 0.01339 0.01498 0.01640 0.01724 0.02263 0.02359 0.02534 0.02615 0.02811 0.03123 0.03423 0.03437 0.03724 0.03823 0.03900 0.04152 0.04349 0.04423 0.04468 0.04641 0.04694 0.04738 0.04800 0.04816 0.04837 0.05057 0.05069 0.05106 0.05270 0.05296 0.05373 0.05393 0.05427 0.05471 0.05521 0.05579 0.05653 0.05731 0.05815 0.05950 0.06388 0.06498 0.06677 0.06875 0.07032 0.07182 0.07238 0.07683 0.07724 0.07929 0.08005 0.08083 0.08123 0.08560 0.08697 0.09248 0.09456 0.09512 0.09939 0.10299 0.10754 0.11143 0.11512 0.11869 0.12916 0.13439 0.13603 0.13927 0.14108 0.14700 0.15796 0.15902 0.15919 0.16000 0.16004 0.16010 0.16022 0.16040 0.16153 0.16890 0.17630 0.18411 0.18580 0.19149 0.19571 0.21710 0.22161 0.22726 0.23871 0.24817 0.25835 0.26111 0.26240 0.26543 0.26896 0.27057 0.27432 0.27625 0.27708 0.28015 0.28143 0.28358 0.28470 0.28789 0.29027 0.29166 0.29319 0.29649 0.30341 0.31757 0.32874 0.33157 0.33444 0.33638 0.33840 0.33881 0.33926 0.33980 0.33985 0.34043 0.34047 0.34057 0.34063 0.34098 0.34127 0.34142 0.34157 0.34159 0.34210 0.34231 0.34260 0.34264 0.34285 0.34307 0.34332 0.34348 0.34506 0.34595 0.34633 0.34931 0.35199 0.35500 0.40278 0.46185 0.52600 0.52951 0.53587 0.89160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49243981D-07.</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">0.00106423 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="380">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 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 A119 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 D199 D200 D201 D202</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="380">2.79368 1.87155 2.39434 2.73121 1.89151 2.95262 3.00407 2.92366 2.93157 2.91374 2.92341 2.10914 2.95288 2.92422 2.09712 2.97852 2.94081 2.10647 2.91437 2.96668 2.95011 2.96054 2.85928 2.09778 2.93325 2.09918 2.09508 2.08917 2.09024 2.96024 2.08661 2.09099 2.08546 2.08719 2.85784 2.09517 2.10437 2.57051 2.87851 2.08881 2.08383 2.08428 2.91731 2.09123 2.09151 2.08063 2.08678 2.08794 2.08836 2.92399 2.09549 2.09864 2.89475 2.90325 2.09266 2.08959 2.10169 2.09648 2.10265 1.90178 1.85400 1.72466 1.87849 1.97380 2.01675 1.92309 1.93835 1.98924 1.81888 1.84364 2.08090 1.84892 1.86654 1.91450 1.92843 1.90976 1.91774 1.90809 1.88499 1.96303 1.96113 1.84342 1.96937 1.84794 1.86777 1.92218 1.89186 1.94828 1.88782 1.89745 1.91535 1.81500 1.99332 1.85247 1.99022 1.92199 1.88564 1.93096 1.90536 1.94499 1.91026 1.90042 1.87069 1.98744 1.91856 1.91125 1.89322 1.89338 1.85516 1.81702 1.95959 1.92987 1.95406 1.93564 1.86898 1.85561 1.91181 1.92461 1.94961 1.95039 1.87226 1.96927 1.91894 1.90683 1.91425 1.90887 1.84126 2.14763 2.03622 2.09932 1.93214 1.94684 1.95519 1.87574 1.86711 1.88302 1.99824 1.89140 1.90945 1.88071 1.90272 1.87755 2.17889 2.03314 2.07115 1.94660 1.94011 1.94409 1.86964 1.86900 1.89098 1.97478 1.91673 1.92733 1.92327 1.86636 1.85077 2.16131 2.05828 2.06356 1.94318 1.93984 1.91562 1.89585 1.89822 1.86916 1.95231 1.85042 1.90398 1.92941 1.90508 1.92207 1.95262 1.91799 1.92696 1.91001 1.88283 1.87133 0.77846 2.88286 -1.33092 0.09150 2.21691 -2.00560 3.11874 0.82194 -1.14199 -1.06164 2.92474 0.96081 1.08598 -1.21082 3.10843 -0.71605 -2.89602 1.31166 -2.71353 1.38969 -0.68582 1.35523 -0.82473 -2.90024 1.00402 -1.09919 3.12105 2.91130 0.80809 -1.25485 -1.16518 3.01479 0.95185 -3.06125 -0.97342 1.13950 1.31034 -2.88502 -0.77209 -0.94715 1.14068 -3.02958 0.98422 3.10103 -1.10889 -3.13772 -1.02090 1.05236 -1.03515 1.08167 -3.12826 -0.61311 -2.73033 1.46668 -2.85525 1.31072 -0.77546 1.33430 -0.78292 -2.86910 -3.10252 -0.85740 1.17300 1.05743 -2.98064 -0.95024 -1.00839 1.23673 -3.01605 -2.86436 1.27584 -0.73705 -0.74946 -2.89245 1.37785 1.33057 -0.81242 -2.82531 -0.78392 -2.84609 1.32554 -3.02473 1.19629 -0.91527 1.22100 -0.84116 -2.95272 0.87512 -1.25310 2.99812 3.11691 0.98870 -1.04327 -1.14061 3.01436 0.98239 0.24840 -2.89983 2.31305 -0.83518 -1.89127 1.24369 2.96663 0.86716 -1.17522 0.88274 -1.21672 3.02408 -1.18476 2.99896 0.95658 -2.97812 -0.89282 1.21788 -0.85430 1.23100 -2.94148 1.20724 -2.99064 -0.87994 0.36309 -1.74613 2.48042 2.54503 0.43581 -1.62082 -1.61528 2.55869 0.50206 1.51878 -1.61312 -0.56493 2.58634 -2.70777 0.44351 -0.95686 1.18530 -3.08973 1.14342 -2.99761 -0.98945 -3.10004 -0.95788 1.05028 0.14516 2.22989 -1.95559 2.26606 -1.93240 0.16531 -1.93070 0.15403 2.25174 0.23363 -2.90467 2.37923 -0.75906 -1.89253 1.25236 0.02769 -3.11727 -3.10704 0.03118 0.88244 3.03940 -1.20881 -2.26559 -0.10862 1.92635 -0.98349 1.13261 -3.08618 1.12190 -3.04518 -0.98078 -3.12847 -1.01237 1.05203 1.15497 -0.90279 -3.01948 -0.99840 -3.05615 1.11034 -3.00240 1.22303 -0.89366 -0.08147 -2.21145 2.04125 3.05102 0.92104 -1.10944 -1.16710 0.95208 3.05868 2.97449 -1.18951 0.91709 0.94579 3.06498 -1.11161</array>
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                        <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">0.000132 0.000017 0.006387 0.001064</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">-4.568683e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 22 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">23 55 21 24 56 5 9 10 16 6 12 25 7 14 26 8 11 27 15 17 19 13 21 28 11 29 30 31 32 13 33 34 35 36 18 37 38 18 20 39 40 41 22 42 43 44 45 46 47 23 48 49 24 23 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4784 0.9904 1.267 1.4453 1.0009 1.5625 1.5897 1.5471 1.5513 1.5419 1.547 1.1161 1.5626 1.5474 1.1097 1.5762 1.5562 1.1147 1.5422 1.5699 1.5611 1.5666 1.5131 1.1101 1.5522 1.1108 1.1087 1.1055 1.1061 1.5665 1.1042 1.1065 1.1036 1.1045 1.5123 1.1087 1.1136 1.3603 1.5232 1.1053 1.1027 1.103 1.5438 1.1066 1.1068 1.101 1.1043 1.1049 1.1051 1.5473 1.1089 1.1106 1.5318 1.5363 1.1074 1.1058 1.1122 1.1094 1.1127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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 A119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">23 24 5 5 5 9 9 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 11 7 7 7 15 15 17 4 4 4 13 13 21 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 13 13 33 9 9 9 12 12 35 6 6 6 18 18 37 8 8 18 4 4 4 39 39 40 8 8 8 22 22 42 14 14 15 8 8 8 45 45 46 15 15 15 23 23 48 2 2 9 17 17 17 23 23 50 1 1 1 20 20 22 3 3 3 21 21 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">55 56 9 10 16 10 16 16 6 12 25 12 25 25 7 14 26 14 26 26 8 11 27 11 27 27 15 17 19 17 19 19 13 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 37 38 37 38 38 18 20 20 39 40 41 40 41 41 22 42 43 42 43 43 15 44 44 45 46 47 46 47 47 23 48 49 48 49 49 9 24 24 23 50 51 50 51 51 20 22 52 22 52 52 21 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="119">108.9639 106.2263 98.816 107.6295 113.0903 115.5511 110.1847 111.0594 113.9748 104.214 105.633 119.2268 105.9352 106.9449 109.6927 110.4908 109.4214 109.8784 109.3253 108.0018 112.4734 112.3647 105.6201 112.8366 105.8793 107.0151 110.1327 108.3958 111.628 108.1644 108.7159 109.7413 103.9917 114.2086 106.1388 114.0315 110.1218 108.0391 110.636 109.1688 111.4394 109.45 108.886 107.1827 113.8722 109.9253 109.5065 108.4735 108.4829 106.2931 104.1075 112.2763 110.5737 111.9595 110.9041 107.0848 106.3185 109.5387 110.2722 111.7044 111.7494 107.2726 112.8309 109.9471 109.2532 109.6785 109.3702 105.4965 123.05 116.6668 120.2821 110.7032 111.5457 112.0242 107.4723 106.9773 107.8889 114.491 108.3693 109.4032 107.7566 109.0179 107.5758 124.841 116.4905 118.6682 111.5318 111.16 111.3879 107.1225 107.0861 108.3453 113.1468 109.8207 110.4281 110.1955 106.9347 106.0414 123.8338 117.9308 118.2332 111.3359 111.1446 109.757 108.6241 108.7602 107.0948 111.8589 106.0212 109.0898 110.5469 109.1532 110.1265 111.877 109.8926 110.4067 109.4353 107.8779 107.2195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="201">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 D199 D200 D201</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="201">55 55 55 56 56 56 9 9 9 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 14 14 14 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 4 4 4 21 21 21 28 28 28 4 4 13 13 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 6 6 37 37 38 38 8 8 20 20 8 8 8 18 18 18 8 8 8 42 42 42 43 43 43 15 15 15 48 48 48 49 49 49 2 2 2 9 9 9 17 17 17 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="201">1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="201">23 23 23 24 24 24 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="201">20 22 52 21 53 54 6 12 25 6 12 25 6 12 25 13 21 28 13 21 28 13 21 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 8 11 27 8 11 27 8 11 27 18 37 38 18 37 38 18 37 38 15 17 19 15 17 19 15 17 19 10 31 32 10 31 32 10 31 32 18 20 18 20 18 20 22 42 43 22 42 43 22 42 43 45 46 47 45 46 47 45 46 47 12 35 36 12 35 36 12 35 36 2 24 2 24 2 24 7 31 32 7 31 32 7 31 32 9 35 36 9 35 36 9 35 36 15 44 15 44 15 44 14 44 14 44 23 48 49 23 48 49 23 50 51 23 50 51 23 50 51 1 22 52 1 22 52 1 22 52 3 53 54 3 53 54 1 20 52 1 20 52 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="201">44.6026 165.1757 -76.2559 5.2428 127.0195 -114.9126 178.6906 47.0934 -65.4315 -60.8273 167.5755 55.0506 62.2223 -69.3749 178.1002 -41.0268 -165.9295 75.1527 -155.4737 79.6235 -39.2943 77.6492 -47.2536 -166.1713 57.5261 -62.9789 178.8231 166.8053 46.3003 -71.8977 -66.7601 172.735 54.537 -175.3968 -55.773 65.2888 75.0767 -165.2995 -44.2377 -54.2679 65.3559 -173.5824 56.3914 177.6762 -63.5348 -179.778 -58.4932 60.2958 -59.3097 61.9751 -179.2359 -35.1288 -156.4363 84.0343 -163.5936 75.0989 -44.4305 76.4498 -44.8578 -164.3872 -177.7611 -49.1254 67.208 60.5863 -170.778 -54.4447 -57.7762 70.8594 -172.8072 -164.1156 73.1004 -42.2297 -42.941 -165.7251 78.9448 76.2358 -46.5483 -161.8784 -44.9156 -163.0689 75.9479 -173.3044 68.5423 -52.4409 69.9583 -48.195 -169.1782 50.1406 -71.7972 171.7795 178.5859 56.6481 -59.7751 -65.3522 172.71 56.2868 14.232 -166.1479 132.5277 -47.8522 -108.362 71.2581 169.9752 49.6847 -67.335 50.5774 -69.7131 173.2672 -67.8819 171.8276 54.8079 -170.6339 -51.1548 69.7796 -48.9479 70.5312 -168.5344 69.1697 -171.3512 -50.4168 20.8034 -100.0461 142.1179 145.8196 24.9701 -92.8659 -92.5486 146.6019 28.7659 87.0199 -92.4252 -32.3682 148.1866 -155.1439 25.411 -54.8239 67.9125 -177.0285 65.5133 -171.7503 -56.6913 -177.6189 -54.8825 60.1765 8.3172 127.7634 -112.047 129.8355 -110.7183 9.4713 -110.6207 8.8255 129.0152 13.3858 -166.4251 136.3198 -43.4912 -108.434 71.755 1.5863 -178.6065 -178.0205 1.7866 50.5599 174.145 -69.2594 -129.8089 -6.2237 110.3718 -56.3499 64.8936 -176.8251 64.2803 -174.4762 -56.1948 -179.2481 -58.0046 60.2767 66.1748 -51.7258 -173.0035 -57.204 -175.1046 63.6177 -172.0247 70.0747 -51.203 -4.6676 -126.7068 116.9552 174.8107 52.7715 -63.5665 -66.8702 54.5501 175.2495 170.4257 -68.154 52.5454 54.1899 175.6102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="201">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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"
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                                 x3="-1.4249"
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                                 id="a30"
                                 x3="-2.0471"
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                                 id="a31"
                                 x3="-0.0690"
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                           </atom>
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                                 id="a32"
                                 x3="0.3848"
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5743"
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                           <atom elementType="H"
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                                 x3="-1.8349"
                                 y3="-2.6751"
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                                 id="a35"
                                 x3="-4.0221"
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                           </atom>
                           <atom elementType="H"
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                                 x3="1.0519"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8321"
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                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.2889"
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                                 x3="-2.7440"
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                                 z3="-2.0291">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="2.9806"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.2507"
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                                 id="a54"
                                 x3="-4.1135"
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.8291"
                                 y3="-0.6550"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.3261"
                                 y3="1.7198"
                                 z3="1.2976">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6073490 0.1147055 0.1048072</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 x3="0.349122"
                                 y3="-1.026856"
                                 z3="-0.255132">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-2.390505"
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                           <atom elementType="C"
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                           </atom>
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                                 y3="0.112742"
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.680072"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.703242"
                                 y3="-1.958592"
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                           </atom>
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                                 id="a19"
                                 x3="2.366896"
                                 y3="0.875609"
                                 z3="-1.998386">
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                           </atom>
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                                 id="a20"
                                 x3="4.758317"
                                 y3="-0.657095"
                                 z3="-0.544759">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.586941"
                                 y3="0.31717"
                                 z3="0.215418">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.664131"
                                 y3="1.821411"
                                 z3="-0.023907">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.417117"
                                 y3="0.507114"
                                 z3="0.232911">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.009232"
                                 y3="1.573659"
                                 z3="0.98316">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.953272"
                                 y3="-1.021781"
                                 z3="1.439508">
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                           </atom>
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                                 id="a26"
                                 x3="0.295929"
                                 y3="-1.102662"
                                 z3="-1.36101">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.141216"
                                 y3="0.295872"
                                 z3="1.24328">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.172543"
                                 y3="-0.18318"
                                 z3="1.735642">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.338167"
                                 y3="1.349545"
                                 z3="1.529063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.988786"
                                 y3="2.252262"
                                 z3="0.131727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.01864"
                                 y3="1.714705"
                                 z3="-1.23859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.491927"
                                 y3="2.466251"
                                 z3="0.280073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.579077"
                                 y3="-3.244241"
                                 z3="0.694927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.839919"
                                 y3="-2.702305"
                                 z3="-0.978315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.081495"
                                 y3="-2.189026"
                                 z3="-0.385684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.750111"
                                 y3="-2.465818"
                                 z3="1.339189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.920433"
                                 y3="-3.140401"
                                 z3="-0.224592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.034168"
                                 y3="-2.341144"
                                 z3="1.349358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.859977"
                                 y3="1.001957"
                                 z3="-1.887913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.312264"
                                 y3="0.172992"
                                 z3="-2.183043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.812893"
                                 y3="-0.769659"
                                 z3="-1.98505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.066326"
                                 y3="1.483248"
                                 z3="1.384123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.655005"
                                 y3="2.641482"
                                 z3="0.088518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.363051"
                                 y3="-2.830649"
                                 z3="0.169038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.36656"
                                 y3="0.842481"
                                 z3="-2.466366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.728093"
                                 y3="0.15841"
                                 z3="-2.544589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.965832"
                                 y3="1.892469"
                                 z3="-2.160928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.250833"
                                 y3="-1.616636"
                                 z3="-0.287191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.966074"
                                 y3="-0.484985"
                                 z3="-1.622042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.819586"
                                 y3="2.117591"
                                 z3="-1.079565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.108729"
                                 y3="2.614745"
                                 z3="0.605115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.477928"
                                 y3="0.605126"
                                 z3="-0.086451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.155451"
                                 y3="2.280332"
                                 z3="1.032778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.248147"
                                 y3="1.2719"
                                 z3="2.027144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.625396"
                                 y3="-0.648202"
                                 z3="1.888159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.441213"
                                 y3="1.623474"
                                 z3="-0.37559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5907018 0.1113039 0.1025586</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= 286 287 287 290 290 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 21736 NPrTT= 108480 LenC2= 18817 LenP2D= 58919.</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= 304 RedAO= T EigKep= 7.05D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 285 287 287 288 290 MxSgAt= 56 MxSgA2= 56.</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">-1043.08424809190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.29299953915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208751447246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.56767779518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274678256029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.73203538722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.835642407957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.57145587592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.839420488704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66529127919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093835403270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66568671391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395434717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66591683318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230119272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66592422132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007388140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683023959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000906018271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683167967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001440082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683118635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000493324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683225771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001071361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683228981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683229345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683229407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683229409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.66683229411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1043.66683229</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039704152108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.957453263755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.611014668631e+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">Keep J ints in memory in canonical form, NReq=1089134306.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      300166 IEndB=      300166 NGot=  2818572288 MDV=  1743624143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1743624143 LenY=  1743531286</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  46360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.73876961e+00 -2.75362229e-01 4.52530438e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010016938 0.010127253 0.029312939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035800380 -0.015126938 -0.017958075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026525233 0.022581066 -0.012403964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007000865 0.013510796 0.003667580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009820609 -0.002664735 -0.009268109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000958287 0.002345084 0.007322066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406857 -0.000803924 -0.005759861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005827949 0.002467761 0.002189469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007376224 -0.011129702 -0.006456908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004861897 0.001871906 -0.001595996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004706301 -0.004085660 -0.001556813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003992873 -0.006908045 0.001492519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000902184 -0.012460230 0.003842844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923757 0.000972173 -0.004215460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104792 0.005842008 0.002860913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642801 -0.005095798 0.002048655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055288 -0.000510956 0.001740152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042765 -0.004188795 0.000057264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639437 0.001873288 -0.002166363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007164344 0.002258086 -0.004794119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026384460 0.005890168 0.008201618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672792 0.000015805 0.004191463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005933345 0.006624233 -0.019013787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806503 -0.002469347 0.008488882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015712 0.004556278 0.007021832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475961 0.000143065 -0.008395786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723307 -0.002190222 0.007216762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005676966 0.005650379 0.006652110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333786 -0.002562620 0.008277297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782420 0.006771221 -0.001899422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000655380 0.001288625 -0.007865797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004069716 0.005497648 0.002601246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337208 -0.005786153 0.001449498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275669 -0.001895714 -0.006337346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007737877 0.004909789 -0.001367172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794963 -0.003174587 0.003770660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003322142 -0.007537213 -0.001372021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905257 -0.002253388 0.009096260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004566093 0.005866473 -0.000539650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162748 0.000550445 -0.000956123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558647 -0.005192614 -0.001163510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753272 -0.003646843 0.005058818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004969670 0.004986265 -0.002621732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006595887 -0.006236181 0.000838917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006519975 -0.001033851 -0.001331756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750079 -0.004848984 -0.002599861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457851 0.006340009 -0.000124796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001643776 -0.007017552 0.000357521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004232610 0.002507854 -0.008110215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003413680 0.000197547 -0.006653283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004962193 0.003340687 0.003105608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009958211 0.002479523 -0.009585046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854386 0.005006224 -0.005563341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016183383 0.001527240 0.004268068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006034400 -0.013619397 0.006328193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011690066 -0.005559453 0.010217157</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035800380</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007609319</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">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">-1043.69835739805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69843580142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078403370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69843493975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000861668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918223885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000747299104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918330713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001068276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918310195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918429933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001197377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918433528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918433707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918433712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918433716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69918433720</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">-1043.69918434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038292204822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.904488611989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.585209809394e+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">Keep J ints in memory in canonical form, NReq=1089134306.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      300166 IEndB=      300166 NGot=  2818572288 MDV=  1743624143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1743624143 LenY=  1743531286</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  46360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">
                  <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="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT9540.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 20:26:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                            size="304">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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</array>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.60478953e+00 -9.57471138e-01 5.36761420e-02</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7518</scalar>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.23E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.491E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.2033254,5.4870646,6.7162608,3.4912624,-8.7376331,-4.2987489</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H32O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6047895 -0.9574711 0.0536761</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
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                        id="a1"
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                        id="a12"
                        x3="-1.91531075"
                        y3="-2.39050488"
                        z3="0.08066987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37861472"
                        y3="-1.95598143"
                        z3="0.43256836"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.22563541"
                        y3="-2.1923257"
                        z3="0.26250082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.25823741"
                        y3="-0.76534984"
                        z3="-0.30326886"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.25966194"
                        y3="0.1127421"
                        z3="-1.62198718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.16119812"
                        y3="1.68007178"
                        z3="0.29927869"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.70324246"
                        y3="-1.95859227"
                        z3="0.04088972"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.36689605"
                        y3="0.87560872"
                        z3="-1.99838628"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.75831653"
                        y3="-0.65709506"
                        z3="-0.54475855"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.58694057"
                        y3="0.31717004"
                        z3="0.215418"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.66413141"
                        y3="1.82141085"
                        z3="-0.02390744"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.41711688"
                        y3="0.50711419"
                        z3="0.23291146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.00923245"
                        y3="1.57365932"
                        z3="0.98316035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.95327181"
                        y3="-1.02178141"
                        z3="1.4395081"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.29592867"
                        y3="-1.10266169"
                        z3="-1.36100978"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.14121563"
                        y3="0.29587176"
                        z3="1.24328025"/>
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                        id="a28"
                        x3="-3.17254259"
                        y3="-0.1831804"
                        z3="1.73564217"/>
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                        id="a29"
                        x3="-1.3381665"
                        y3="1.3495453"
                        z3="1.52906271"/>
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                        id="a30"
                        x3="-1.98878631"
                        y3="2.25226174"
                        z3="0.13172687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.01863998"
                        y3="1.71470461"
                        z3="-1.2385901"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4919269"
                        y3="2.46625085"
                        z3="0.280073"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.57907733"
                        y3="-3.24424103"
                        z3="0.69492693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8399186"
                        y3="-2.70230515"
                        z3="-0.97831528"/>
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                        id="a35"
                        x3="-4.08149492"
                        y3="-2.18902592"
                        z3="-0.38568425"/>
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                        id="a36"
                        x3="-3.75011093"
                        y3="-2.46581833"
                        z3="1.33918851"/>
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                        id="a37"
                        x3="0.92043322"
                        y3="-3.14040065"
                        z3="-0.22459186"/>
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                        id="a38"
                        x3="1.03416761"
                        y3="-2.34114388"
                        z3="1.34935813"/>
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                        id="a39"
                        x3="-2.85997699"
                        y3="1.00195697"
                        z3="-1.88791301"/>
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                        id="a40"
                        x3="-1.31226427"
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                        z3="-2.18304297"/>
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                        id="a41"
                        x3="-2.81289329"
                        y3="-0.76965858"
                        z3="-1.98504955"/>
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                        id="a42"
                        x3="3.06632584"
                        y3="1.48324803"
                        z3="1.38412274"/>
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                        id="a43"
                        x3="2.65500522"
                        y3="2.64148164"
                        z3="0.08851799"/>
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                        id="a44"
                        x3="3.36305122"
                        y3="-2.83064935"
                        z3="0.16903754"/>
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                        id="a45"
                        x3="3.36656025"
                        y3="0.84248104"
                        z3="-2.4663661"/>
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                        id="a46"
                        x3="1.72809279"
                        y3="0.15841008"
                        z3="-2.54458882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.96583203"
                        y3="1.8924691"
                        z3="-2.1609277"/>
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                        id="a48"
                        x3="5.25083286"
                        y3="-1.6166364"
                        z3="-0.28719097"/>
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                        id="a49"
                        x3="4.96607371"
                        y3="-0.48498466"
                        z3="-1.62204203"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.81958636"
                        y3="2.11759119"
                        z3="-1.07956518"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.10872883"
                        y3="2.61474482"
                        z3="0.60511495"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.47792777"
                        y3="0.60512602"
                        z3="-0.08645112"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.15545139"
                        y3="2.28033187"
                        z3="1.03277759"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.24814692"
                        y3="1.2718998"
                        z3="2.02714385"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.62539551"
                        y3="-0.64820156"
                        z3="1.8881587"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.44121299"
                        y3="1.62347432"
                        z3="-0.3755902"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H32O3)]</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="5.37034"
                        y3="0.28894"
                        z3="1.69433"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.30338"
                        y3="-0.04914"
                        z3="-0.76331"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.14823"
                        y3="2.2206"
                        z3="0.37239"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.01277"
                        y3="0.05539"
                        z3="-0.09151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.07286"
                        y3="-1.11798"
                        z3="0.3340"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34912"
                        y3="-1.02686"
                        z3="-0.25513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.99577"
                        y3="0.33997"
                        z3="0.13899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4340"
                        y3="0.52633"
                        z3="-0.47831"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.33496"
                        y3="-0.40661"
                        z3="0.66046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.37987"
                        y3="1.37152"
                        z3="0.41923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.05429"
                        y3="1.54526"
                        z3="-0.14855"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91531"
                        y3="-2.39051"
                        z3="0.08067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37861"
                        y3="-1.95598"
                        z3="0.43257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.22564"
                        y3="-2.19233"
                        z3="0.2625"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.25824"
                        y3="-0.76535"
                        z3="-0.30327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.25966"
                        y3="0.11274"
                        z3="-1.62199"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1612"
                        y3="1.68007"
                        z3="0.29928"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.70324"
                        y3="-1.95859"
                        z3="0.04089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3669"
                        y3="0.87561"
                        z3="-1.99839"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.75832"
                        y3="-0.6571"
                        z3="-0.54476"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.58694"
                        y3="0.31717"
                        z3="0.21542"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.66413"
                        y3="1.82141"
                        z3="-0.02391"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.41712"
                        y3="0.50711"
                        z3="0.23291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.00923"
                        y3="1.57366"
                        z3="0.98316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.95327"
                        y3="-1.02178"
                        z3="1.43951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.29593"
                        y3="-1.10266"
                        z3="-1.36101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.14122"
                        y3="0.29587"
                        z3="1.24328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.17254"
                        y3="-0.18318"
                        z3="1.73564"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33817"
                        y3="1.34954"
                        z3="1.52906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.98879"
                        y3="2.25226"
                        z3="0.13173"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.01864"
                        y3="1.71471"
                        z3="-1.23859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.49193"
                        y3="2.46625"
                        z3="0.28007"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.57908"
                        y3="-3.24424"
                        z3="0.69493"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.83992"
                        y3="-2.70231"
                        z3="-0.97832"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0815"
                        y3="-2.18903"
                        z3="-0.38568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.75011"
                        y3="-2.46582"
                        z3="1.33919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.92043"
                        y3="-3.1404"
                        z3="-0.22459"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.03417"
                        y3="-2.34114"
                        z3="1.34936"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.85998"
                        y3="1.00196"
                        z3="-1.88791"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.31226"
                        y3="0.17299"
                        z3="-2.18304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.81289"
                        y3="-0.76966"
                        z3="-1.98505"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.06633"
                        y3="1.48325"
                        z3="1.38412"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.65501"
                        y3="2.64148"
                        z3="0.08852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.36305"
                        y3="-2.83065"
                        z3="0.16904"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.36656"
                        y3="0.84248"
                        z3="-2.46637"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.72809"
                        y3="0.15841"
                        z3="-2.54459"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.96583"
                        y3="1.89247"
                        z3="-2.16093"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.25083"
                        y3="-1.61664"
                        z3="-0.28719"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.96607"
                        y3="-0.48499"
                        z3="-1.62204"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.81959"
                        y3="2.11759"
                        z3="-1.07957"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.10873"
                        y3="2.61475"
                        z3="0.60512"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.47793"
                        y3="0.60513"
                        z3="-0.08645"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.15545"
                        y3="2.28033"
                        z3="1.03278"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.24815"
                        y3="1.2719"
                        z3="2.02714"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.6254"
                        y3="-0.6482"
                        z3="1.88816"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.44121"
                        y3="1.62347"
                        z3="-0.37559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/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-30386.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=000150891-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000150891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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">0.000272 0.000055 0.012390 0.003009</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">-1.534692e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2237.2874059105</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C21H32O3</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="5.348913"
                                 y3="-0.298116"
                                 z3="-1.7474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.298873"
                                 y3="0.186721"
                                 z3="0.796645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.18689"
                                 y3="-2.06328"
                                 z3="-0.345378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.015584"
                                 y3="0.03645"
                                 z3="0.098206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.061368"
                                 y3="1.197966"
                                 z3="-0.32798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.363642"
                                 y3="1.081904"
                                 z3="0.249334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.986399"
                                 y3="-0.292198"
                                 z3="-0.157769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.426432"
                                 y3="-0.50389"
                                 z3="0.447036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.336481"
                                 y3="0.522782"
                                 z3="-0.640592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.406726"
                                 y3="-1.28607"
                                 z3="-0.425104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.029036"
                                 y3="-1.484791"
                                 z3="0.130279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.882429"
                                 y3="2.481558"
                                 z3="-0.060655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.354862"
                                 y3="2.071267"
                                 z3="-0.403442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.253632"
                                 y3="2.237021"
                                 z3="-0.268508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.268748"
                                 y3="0.776199"
                                 z3="0.272909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.25132"
                                 y3="-0.026167"
                                 z3="1.630233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.129944"
                                 y3="-1.663894"
                                 z3="-0.342925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.729219"
                                 y3="1.979692"
                                 z3="-0.059963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.365954"
                                 y3="-0.861043"
                                 z3="1.965558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.768862"
                                 y3="0.643876"
                                 z3="0.501877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.595757"
                                 y3="-0.184607"
                                 z3="-0.189819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.633049"
                                 y3="-1.82982"
                                 z3="-0.032478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.40383"
                                 y3="-0.525562"
                                 z3="-0.287681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.043043"
                                 y3="-1.430038"
                                 z3="-0.961414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.951919"
                                 y3="1.106467"
                                 z3="-1.434934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.320272"
                                 y3="1.152002"
                                 z3="1.356017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.123835"
                                 y3="-0.243809"
                                 z3="-1.262901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.185896"
                                 y3="0.303246"
                                 z3="-1.718297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.373394"
                                 y3="-1.258206"
                                 z3="-1.535091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.026648"
                                 y3="-2.159189"
                                 z3="-0.137866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.037904"
                                 y3="-1.659522"
                                 z3="1.219869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.449299"
                                 y3="-2.409756"
                                 z3="-0.307095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.53812"
                                 y3="3.333713"
                                 z3="-0.67263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.794024"
                                 y3="2.785953"
                                 z3="0.999478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.047696"
                                 y3="2.31009"
                                 z3="0.421682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.725683"
                                 y3="2.591979"
                                 z3="-1.30414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.966658"
                                 y3="3.186719"
                                 z3="0.22644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.055931"
                                 y3="2.395101"
                                 z3="-1.352939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.862939"
                                 y3="-0.907759"
                                 z3="1.895782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.300576"
                                 y3="-0.10402"
                                 z3="2.183407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.788254"
                                 y3="0.862342"
                                 z3="2.002744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.029568"
                                 y3="-1.459285"
                                 z3="-1.425831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.610908"
                                 y3="-2.618769"
                                 z3="-0.133699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.401143"
                                 y3="2.842419"
                                 z3="-0.188311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.369642"
                                 y3="-0.845773"
                                 z3="2.425784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.742392"
                                 y3="-0.137498"
                                 z3="2.520927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.950813"
                                 y3="-1.872666"
                                 z3="2.125414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.273828"
                                 y3="1.597364"
                                 z3="0.245945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.982422"
                                 y3="0.462317"
                                 z3="1.576471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.792266"
                                 y3="-2.134515"
                                 z3="1.020192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.060632"
                                 y3="-2.626069"
                                 z3="-0.669562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.465504"
                                 y3="-0.641465"
                                 z3="0.022695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.200484"
                                 y3="-2.149225"
                                 z3="-1.021865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.285532"
                                 y3="-1.118572"
                                 z3="-2.001717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.616615"
                                 y3="0.636186"
                                 z3="-1.937847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.464923"
                                 y3="-1.466199"
                                 z3="0.408331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,14,12,13,22,11,17,10,20,24,15,23,6,5,7,9,21,8,4,3,1,2/CRV:3.3,13.3,19.3,24.1/rA:56OO1OCCCCCCCCCCCC3CCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s7s10;s5;s9s12;s6;s8;s4;s8;s14s15;s8;s15;s2s9;s17;s1s20s22;s3s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;s24;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5907017 0.1113039 0.1025586</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= 21736 NPrTT= 108480 LenC2= 18817 LenP2D= 58919.</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= 304 RedAO= T EigKep= 7.05D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 284 285 287 287 287 MxSgAt= 56 MxSgA2= 56.</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">-1043.15501243227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.34783797668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192825544415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.58609463390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238256657218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.50938400822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.076710625675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.57054398620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.061159977975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69785703839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127313052195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69806338505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206346662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69838537822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321993162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69839550507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010126851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917235514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000776850069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917276973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917240267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000367063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917442129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002018625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917451772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917452359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917452442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917452458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.69917452457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1043.69917452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038292207681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.904488619143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.585209831027e+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">Keep J ints in memory in canonical form, NReq=1089134818.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      300678 IEndB=      300678 NGot=  2818572288 MDV=  1743623631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1743623631 LenY=  1743530774</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  46360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 2818571420 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="9">Keep J ints in memory in canonical form, NReq=1088850381.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.50D+02 7.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 4.14D+01 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 7.70D-02 2.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.73D-05 3.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.28D-09 3.70D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.04D-13 5.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.20D-16 1.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 755 with 171 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 225.44 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">279.881 -1.741 217.473 1.094 -2.933 178.963</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">384.212 -12.405 385.311 -7.854 -4.095 351.081</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">PT6570.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 20:40:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.77299 -18.75275 -18.75156 -9.99628 -9.95327 -9.94898 -9.92276 -9.91880 -9.91452 -9.90120 -9.90108 -9.90106 -9.89993 -9.89928 -9.89839 -9.89800 -9.89555 -9.89381 -9.89206 -9.89175 -9.89073 -9.88595 -9.88425 -9.88306 -0.97158 -0.92037 -0.91925 -0.79486 -0.77189 -0.73068 -0.71640 -0.69342 -0.69270 -0.67274 -0.65677 -0.64333 -0.62396 -0.61461 -0.60873 -0.56992 -0.55309 -0.54567 -0.53382 -0.50702 -0.50054 -0.48564 -0.47699 -0.45978 -0.45434 -0.43763 -0.42974 -0.42791 -0.42346 -0.41992 -0.40619 -0.40387 -0.39429 -0.39214 -0.38758 -0.37814 -0.37551 -0.37091 -0.36018 -0.35740 -0.35159 -0.34425 -0.33926 -0.33722 -0.33548 -0.32861 -0.32515 -0.32166 -0.31729 -0.30986 -0.30779 -0.30116 -0.29565 -0.29074 -0.28475 -0.28089 -0.27916 -0.27609 -0.27369 -0.26668 -0.26521 -0.24612 -0.24188 -0.22094 -0.21504 -0.21370 -0.20173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.07798 -0.01147 0.04291 0.05507 0.06231 0.07187 0.07441 0.07941 0.08426 0.08936 0.09521 0.09856 0.10714 0.10930 0.10972 0.11507 0.11878 0.12361 0.12624 0.12731 0.12932 0.13497 0.13710 0.13978 0.14604 0.14778 0.15102 0.15300 0.15684 0.16120 0.16436 0.16656 0.16960 0.17559 0.17653 0.18263 0.18620 0.18957 0.19443 0.19619 0.20112 0.20308 0.20995 0.21331 0.21741 0.22861 0.23001 0.23183 0.23464 0.23763 0.24127 0.24604 0.24959 0.25148 0.25734 0.26721 0.27588 0.28183 0.28383 0.28551 0.29726 0.30200 0.31327 0.31381 0.32084 0.32676 0.33158 0.33790 0.34536 0.34688 0.35465 0.35610 0.36538 0.36848 0.37611 0.38110 0.38481 0.38720 0.39217 0.39773 0.40576 0.41054 0.41423 0.41850 0.42731 0.43183 0.44044 0.45003 0.45170 0.45555 0.46823 0.47027 0.47579 0.48699 0.48863 0.49296 0.50474 0.51098 0.51674 0.52366 0.53137 0.53976 0.55372 0.55849 0.56388 0.57600 0.58168 0.58215 0.59481 0.60372 0.61907 0.62360 0.63819 0.64246 0.65638 0.68049 0.69361 0.70005 0.71447 0.72844 0.74240 0.75399 0.77545 0.78927 0.80568 0.81264 0.83265 0.84929 0.85864 0.86790 0.88004 0.89257 0.89782 0.91136 0.91709 0.92089 0.94173 0.95299 0.96466 0.97195 0.97734 0.98197 0.99012 0.99581 1.00975 1.01705 1.02093 1.02681 1.02757 1.03583 1.05537 1.08242 1.08639 1.10063 1.10345 1.10769 1.11837 1.12632 1.13507 1.13759 1.14477 1.16753 1.17510 1.18430 1.19080 1.19673 1.20673 1.22548 1.23831 1.24637 1.26589 1.27736 1.29849 1.31568 1.32637 1.33356 1.37060 1.37853 1.40470 1.44310 1.45874 1.46423 1.50670 1.55952 1.62327 1.64663 1.65992 1.71457 1.75392 22.39388 22.46833 22.52974 22.54675 22.58536 22.60334 22.60963 22.61407 22.63243 22.64475 22.65480 22.66998 22.67761 22.69583 22.70793 22.71570 22.72466 22.74083 22.75893 22.78052 22.79995 41.49893 41.52093 41.54099</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.449029 -0.243038 -0.446249 0.378774 -0.106927 -0.194790 -0.084637 0.261583 -0.234104 -0.530732 -0.545057 -0.550072 -0.475097 -0.495753 0.525981 -0.826990 -0.497467 -0.487914 -0.832643 -0.709010 0.087125 -0.448516 -0.060868 -0.383932 0.204295 0.245305 0.198891 0.238771 0.199580 0.206982 0.230232 0.218403 0.212246 0.237022 0.260391 0.213146 0.219716 0.212683 0.226169 0.230788 0.247305 0.236254 0.205683 0.203996 0.218129 0.225686 0.225742 0.225242 0.215740 0.199192 0.228248 0.200706 0.239520 0.223916 0.334441 0.364939</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O 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="24">-0.114588 -0.243038 -0.081310 0.378774 0.097368 0.050516 0.114254 0.261583 0.004667 -0.124169 -0.096423 -0.100804 -0.001560 -0.063353 0.525981 -0.122728 -0.055529 -0.283918 -0.163086 -0.268027 0.087125 -0.021076 0.139838 0.079505</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.61868352e+00 9.33424215e-01 -6.08691661e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79881446e+02 -1.74120377e+00 2.17473046e+02 1.09431152e+00 -2.93321166e+00 1.78962694e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5003 -0.0001 0.0003 0.0006 8.9963 13.9069 34.5786 42.7544 51.3818</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">34.4763 42.7156 51.3594 64.3938 79.1548 97.9604 122.0268 135.3015 172.4927 184.6016 188.3923 206.0197 215.8848 218.1377 227.7298 236.5167 248.2355 262.1154 270.2375 284.9756 300.0609 315.6204 329.8464 338.6823 362.5015 375.2576 398.8164 403.6373 413.0040 423.8020 440.2144 448.7679 469.4245 498.0822 510.6748 544.7295 560.3773 580.0356 605.7007 625.2332 674.0588 680.2102 697.8584 718.9815 737.5256 794.1545 813.4678 822.8552 825.4057 828.9251 838.8344 876.0463 889.9315 901.5092 902.6664 920.5488 936.0125 939.5984 943.8533 962.6775 976.0052 987.1758 996.0454 1002.0618 1004.3690 1016.4283 1022.4552 1033.6396 1041.9398 1059.0434 1067.1392 1080.5348 1091.3189 1095.3629 1117.8939 1119.7624 1126.3114 1132.3850 1138.6972 1141.4855 1150.7377 1170.0996 1178.6756 1181.3149 1190.9457 1196.0208 1212.3284 1216.2017 1225.4286 1227.9608 1239.8233 1248.4338 1252.6726 1261.8940 1270.9978 1278.6070 1292.9998 1294.0652 1299.7538 1306.5567 1322.3992 1327.8775 1332.3903 1335.4577 1343.7280 1345.2059 1347.4014 1352.8852 1357.5430 1363.0193 1372.8022 1383.0971 1387.9102 1392.8594 1403.1637 1445.7796 1451.2811 1454.5227 1456.9842 1459.3387 1464.0819 1468.6171 1471.4914 1476.3299 1480.3099 1490.7791 1491.8757 1496.8396 1602.7501 1685.5954 2906.9838 2926.3038 2927.7246 2938.5307 2941.9179 2953.0186 2958.2074 2968.8442 2974.3621 2982.2317 2986.1495 2992.2554 2993.5533 2994.0415 2995.9902 2997.6277 2999.3398 3005.9454 3014.8492 3016.5528 3044.6194 3051.9153 3052.9766 3056.4636 3073.6899 3075.9617 3076.9564 3078.3409 3081.2632 3098.3938 3404.7951 3563.6890</array>
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   </module>
</module>
