<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Br"
                        id="a1"
                        x3="0.81848"
                        y3="-0.06131"
                        z3="2.02608"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.34983"
                        y3="2.22861"
                        z3="-1.13766"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.04741"
                        y3="0.63455"
                        z3="-0.16605"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.66667"
                        y3="-0.15453"
                        z3="1.07618"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56345"
                        y3="0.4118"
                        z3="-0.08673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.76194"
                        y3="-0.90495"
                        z3="0.15039"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38622"
                        y3="-0.84637"
                        z3="-0.52725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.44407"
                        y3="0.31721"
                        z3="0.06413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95739"
                        y3="0.01326"
                        z3="0.53898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7936"
                        y3="1.55044"
                        z3="0.59985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7445"
                        y3="-2.01275"
                        z3="-0.27053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.33697"
                        y3="1.66301"
                        z3="0.11464"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.11756"
                        y3="-1.49795"
                        z3="0.21012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.86372"
                        y3="0.39756"
                        z3="-0.58931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.34075"
                        y3="-2.19469"
                        z3="-0.41207"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.78609"
                        y3="0.72118"
                        z3="-1.57416"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.75644"
                        y3="-2.13794"
                        z3="-0.99265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.53224"
                        y3="-0.97466"
                        z3="-0.44349"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.11257"
                        y3="0.32659"
                        z3="2.02355"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.82316"
                        y3="0.71122"
                        z3="-2.0989"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.67159"
                        y3="1.5030"
                        z3="0.0701"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.75196"
                        y3="-1.13175"
                        z3="0.08988"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.88335"
                        y3="1.32558"
                        z3="0.59935"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.54643"
                        y3="-0.00775"
                        z3="0.63225"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.60377"
                        y3="-1.02747"
                        z3="1.2546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5317"
                        y3="-0.61176"
                        z3="-1.61969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78249"
                        y3="1.40152"
                        z3="1.70002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31381"
                        y3="2.5156"
                        z3="0.44013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4923"
                        y3="-2.98202"
                        z3="0.18703"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.73966"
                        y3="-2.16765"
                        z3="-1.36261"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.21274"
                        y3="2.40794"
                        z3="0.74762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.89362"
                        y3="-1.61876"
                        z3="-0.56999"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.47702"
                        y3="-2.06232"
                        z3="1.08435"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.24313"
                        y3="-2.97554"
                        z3="-0.93828"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.38437"
                        y3="-2.52468"
                        z3="0.64688"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.90557"
                        y3="0.4884"
                        z3="-2.18309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.62348"
                        y3="0.13826"
                        z3="-1.9852"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0355"
                        y3="1.77436"
                        z3="-1.7379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.71953"
                        y3="-2.06494"
                        z3="-2.10062"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.27752"
                        y3="-3.09644"
                        z3="-0.78393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.02527"
                        y3="1.39641"
                        z3="2.23646"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10632"
                        y3="0.01639"
                        z3="2.3761"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.37024"
                        y3="-0.20022"
                        z3="2.63381"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.7594"
                        y3="0.40417"
                        z3="-2.58551"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.99963"
                        y3="0.19527"
                        z3="-2.60641"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.71527"
                        y3="1.78292"
                        z3="-2.30588"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.20215"
                        y3="2.4891"
                        z3="0.05681"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.02795"
                        y3="1.60278"
                        z3="-0.06843"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.23472"
                        y3="-2.10648"
                        z3="0.17616"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.45856"
                        y3="2.1360"
                        z3="1.04967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C20H26BrFO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1152031999997</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/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/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-15671.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=000262080.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">79 19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">78.9183361 18.9984033 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 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="50">3 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 12 9 48 24 6 9 10 16 7 11 25 8 15 26 12 14 13 19 12 27 28 13 29 30 31 32 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 49 24 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">2.0329 1.3742 1.4392 0.9733 1.2139 1.5596 1.5791 1.5364 1.5355 1.5347 1.5394 1.1222 1.5469 1.5361 1.1268 1.5568 1.5649 1.5548 1.5252 1.5394 1.1103 1.108 1.5432 1.1011 1.103 1.1215 1.107 1.1009 1.5334 1.5424 1.5197 1.5312 1.1079 1.11 1.0956 1.1 1.0946 1.5022 1.111 1.1108 1.3405 1.0943 1.0991 1.0959 1.0989 1.0963 1.0968 1.3341 1.0922 1.4794 1.0911 1.4895 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 3 3 3 5 5 13 5 5 5 12 12 27 6 6 6 13 13 29 2 2 2 8 8 10 9 9 9 11 11 32 8 8 8 18 18 20 7 7 7 17 17 34 5 5 5 36 36 37 15 15 15 18 18 39 14 14 17 9 9 9 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 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 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">48 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 7 12 14 12 14 14 5 13 19 13 19 19 12 27 28 27 28 28 13 29 30 29 30 30 8 10 31 10 31 31 11 32 33 32 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 49 49 24 50 50 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">111.4179 100.3891 107.4726 113.0726 116.8917 107.861 110.8676 111.1812 103.767 108.313 118.6136 108.1971 106.2866 109.941 110.9536 108.6812 112.1818 106.4591 108.4543 109.1322 102.8287 104.2095 113.1634 111.4635 115.1054 111.4399 103.7658 108.125 104.6214 115.0663 113.2699 112.797 110.3904 110.2362 108.2198 109.5802 105.3294 104.0446 111.9404 111.6516 111.5944 111.0471 106.6667 109.3251 107.9674 104.2141 114.9425 110.2791 109.5405 107.3654 109.1071 111.3417 111.5846 111.521 105.9474 108.0513 113.2836 109.7815 106.6506 112.2055 106.9017 112.1227 109.4871 110.5521 109.4684 109.6587 105.3237 112.2758 111.4435 111.8267 106.9507 107.7227 106.291 111.5663 110.4791 109.2995 109.32 110.9321 105.0509 115.6626 122.6449 121.6426 112.4644 110.2567 111.9844 106.5968 107.9128 107.347 110.743 112.1551 112.7053 107.6668 105.8585 107.3728 123.9336 115.0219 121.0157 123.0564 122.5971 114.3378 122.1509 122.9418 114.9035 122.5324 121.8132 115.6544</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="181">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="181">48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 49 49 21 21 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="181">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="181">9 9 9 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="181">5 13 19 7 11 25 7 11 25 7 11 25 3 13 19 3 13 19 3 13 19 12 27 28 12 27 28 12 27 28 36 37 38 36 37 38 36 37 38 8 15 26 8 15 26 8 15 26 13 29 30 13 29 30 13 29 30 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 2 10 31 2 10 31 2 10 31 18 20 21 18 20 21 18 20 21 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 2 8 31 2 8 31 2 8 31 9 32 33 9 32 33 9 32 33 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 49 24 49 24 50 24 50 4 23 4 23 4 22 4 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="181">-65.274 -177.3246 62.133 173.24 44.6509 -68.0073 -64.0902 167.3207 54.6625 58.5929 -69.9962 177.3456 -146.365 -34.8561 90.0865 97.8342 -150.6569 -25.7143 -27.8309 83.6781 -151.3793 55.9042 -65.2978 178.7499 167.7193 46.5173 -69.435 -68.1302 170.6678 54.7156 -39.5483 80.4112 -160.7752 -149.6202 -29.6608 89.1528 81.2255 -158.815 -40.0014 61.0472 -174.2724 -55.1098 -178.8129 -54.1326 65.0301 -57.775 66.9053 -173.932 -37.3216 -157.9697 82.5203 -161.1992 78.1527 -41.3573 76.796 -43.852 -163.3621 64.6729 -49.1587 179.2285 -59.2964 -173.128 55.2592 -177.7802 68.3882 -63.2246 -175.9748 62.324 -53.2742 -52.5719 -174.2731 70.1287 64.7263 -56.9749 -172.5731 163.9853 -74.4394 49.97 -78.4311 43.1442 167.5537 51.3592 172.9345 -62.6561 63.2559 -178.8177 -59.4031 -54.3149 63.6115 -176.9739 175.0693 -67.0043 52.4103 129.8752 8.7942 -107.7915 12.9489 -108.132 135.2823 -113.1236 125.7955 9.2098 -63.9871 54.8332 174.2873 61.3018 -179.878 -60.4238 -178.4004 -59.5801 59.874 75.037 -47.2731 -172.0702 -162.5352 75.1546 -49.6425 -48.1741 -170.4842 64.7186 14.7364 134.2446 -107.4855 135.6165 -104.8753 13.3946 -105.5141 13.9942 132.264 55.1412 -127.3907 -66.9597 110.5084 176.3064 -6.2255 -159.2794 -38.9748 82.347 -40.5413 79.7632 -158.9149 79.6675 -160.0279 -38.706 126.334 -55.6085 6.1689 -175.7736 -110.4142 67.6433 50.6454 -71.1819 173.7001 172.3573 50.53 -64.588 -72.5596 165.613 50.495 -53.9701 128.5341 68.5246 -108.9712 -176.0892 6.415 2.3143 -178.8213 179.6335 -1.5021 -2.122 178.6193 179.9318 0.6732 -177.7049 2.2539 3.3451 -176.6961 177.5792 -2.3799 -3.1067 176.9342</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="181">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19110 NPrTT= 95397 LenC2= 17225 LenP2D= 55092.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 293 RedAO= T EigKep= 5.14D-04 NBF= 293</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293</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 12 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="340">4.00191 2.81966 2.80126 1.87420 2.41121 2.94955 3.00050 2.92447 2.93672 2.91470 2.92808 2.09761 2.94011 2.92215 2.09958 2.94981 3.00408 2.96150 2.91849 2.91209 2.08886 2.09366 2.95571 2.08603 2.09108 2.08435 2.08443 2.08656 2.90098 2.99381 2.87023 2.93035 2.08906 2.08970 2.08089 2.08348 2.08464 2.86557 2.09862 2.08754 2.58351 2.09313 2.08671 2.08793 2.08566 2.08345 2.07655 2.57190 2.07453 2.79290 2.07337 2.80350 2.07124 1.90055 1.74965 1.88560 1.96765 2.03631 1.88741 1.93205 1.97920 1.81276 1.87119 2.06954 1.85379 1.86700 1.94202 1.96315 1.88074 1.95861 1.83195 1.87967 1.88413 1.74099 1.83107 1.99043 1.96275 2.02650 1.97425 1.84735 1.88458 1.79802 1.99842 1.95556 1.98518 1.92552 1.95087 1.86165 1.86283 1.87185 1.80872 1.95797 1.93524 1.95466 1.93792 1.87068 1.88548 1.87992 1.81410 2.02939 1.91758 1.92410 1.87786 1.88752 1.92464 1.95611 1.94743 1.86981 1.88974 1.95526 1.95047 1.86071 1.97172 1.83466 1.96808 1.89996 1.90075 1.90735 1.91241 1.87285 1.95581 1.94715 1.92023 1.90416 1.87112 1.86144 1.96663 1.89368 1.92163 1.90301 1.91630 1.85923 2.02860 2.12302 2.13017 1.95290 1.90174 1.96198 1.88068 1.87938 1.88428 1.88469 1.95871 1.93824 1.88915 1.90404 1.88789 2.16099 2.02405 2.09457 2.15210 2.10801 2.02303 2.12274 2.12662 2.03380 2.12947 2.12331 2.03040 -1.33996 2.98720 0.89015 3.08493 0.81491 -1.15781 -1.05867 2.95449 0.98177 1.08198 -1.18804 3.12242 -2.67430 -0.68826 1.43965 1.57922 -2.71793 -0.59002 -0.61130 1.37473 -2.78055 0.92969 -1.16124 3.04080 2.88268 0.79175 -1.28940 -1.23258 2.95967 0.87853 -1.04663 1.09436 -3.12653 -2.96465 -0.82367 1.23863 1.06779 -3.07441 -1.01211 0.98755 -3.08100 -1.01186 3.12049 -0.94806 1.12108 -1.06306 1.15157 -3.06247 -0.61512 -2.72699 1.46526 -2.82971 1.34161 -0.74933 1.36062 -0.75124 -2.84217 1.15012 -0.76707 -3.12149 -1.06699 -2.98418 0.94458 -3.10352 1.26248 -1.09194 -3.08616 1.07730 -0.95944 -0.88042 -3.00015 1.24629 1.12725 -0.99248 -3.02922 2.84981 -1.31865 0.88161 -1.43009 0.68464 2.88490 0.89459 3.00932 -1.07361 1.10935 -3.12688 -1.07315 -0.93407 1.11288 -3.11658 3.01193 -1.22431 0.82942 2.40355 0.28723 -1.75206 0.32697 -1.78935 2.45455 -1.82961 2.33726 0.29797 -1.06622 1.01160 3.09956 1.14994 -3.05543 -0.96747 -3.09385 -1.01603 1.07193 1.33668 -0.78100 -2.97798 -2.81977 1.34574 -0.85125 -0.82301 -2.94069 1.14551 0.16974 2.24256 -1.94361 2.28383 -1.92653 0.17048 -1.90880 0.16402 2.26103 0.92698 -2.27031 -1.17981 1.90609 3.09686 -0.10043 -2.97931 -0.89856 1.21700 -0.91505 1.16571 -3.00192 1.18219 -3.02024 -0.90469 2.25010 -0.98254 0.11382 -3.11881 -1.90828 1.14227 0.84125 -1.26771 2.98700 2.95678 0.84782 -1.18065 -1.27886 2.89536 0.86689 -0.89985 2.29768 1.20376 -1.88189 -3.04858 0.14895 0.04509 -3.10712 3.12774 -0.02447 -0.06860 3.08154 -3.11565 0.03449 -3.13227 0.00972 0.01946 -3.12173 -3.14003 0.00117 -0.00655 3.13464</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000129 0.000022 0.008158 0.001789</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">-6.616404e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 12 9 48 24 6 9 10 16 7 11 25 8 15 26 12 14 13 19 12 27 28 13 29 30 31 32 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 49 24 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">2.1179 1.4922 1.4824 0.9919 1.276 1.5608 1.588 1.5475 1.5541 1.5424 1.5495 1.1099 1.5558 1.5463 1.1111 1.5612 1.5897 1.5672 1.5445 1.541 1.1054 1.1079 1.5642 1.1039 1.1066 1.1029 1.103 1.1042 1.5351 1.5843 1.5188 1.5506 1.1055 1.1058 1.1012 1.1025 1.1032 1.5165 1.1106 1.1047 1.3671 1.1077 1.1043 1.1049 1.1037 1.1025 1.0989 1.361 1.0978 1.478 1.0972 1.4836 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 3 3 3 5 5 13 5 5 5 12 12 27 6 6 6 13 13 29 2 2 2 8 8 10 9 9 9 11 11 32 8 8 8 18 18 20 7 7 7 17 17 34 5 5 5 36 36 37 15 15 15 18 18 39 14 14 17 9 9 9 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 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 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">48 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 7 12 14 12 14 14 5 13 19 13 19 19 12 27 28 27 28 28 13 29 30 29 30 30 8 10 31 10 31 31 11 32 33 32 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 49 49 24 50 50 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">108.8763 100.2542 108.0281 112.7436 116.6789 108.1344 110.6962 113.3996 103.8767 107.2092 118.5595 106.2126 106.9801 111.279 112.4921 107.7453 112.206 104.9583 107.7071 107.9459 99.7658 104.9142 114.0491 112.4452 116.1094 113.1145 105.8554 107.9784 103.0106 114.5 112.0468 113.7283 110.3339 111.7797 106.6462 106.7276 107.274 103.6481 112.1842 110.8675 111.9998 111.0249 107.1821 108.0079 107.7212 103.9467 116.2792 109.8679 110.2469 107.592 108.1282 110.2762 112.0678 111.6034 107.1343 108.2618 112.0203 111.7636 106.6161 112.9719 105.1224 112.765 108.8591 108.8984 109.2811 109.5702 107.3168 112.0648 111.5669 110.0162 109.1095 107.1902 106.6561 112.6985 108.4994 110.1018 109.0023 109.7946 106.5406 116.2222 121.6399 122.057 111.8907 108.9534 112.4155 107.7618 107.6824 107.9609 107.9786 112.2347 111.0425 108.2468 109.1052 108.1584 123.8147 115.9728 120.0063 123.3095 120.7689 115.9191 121.6266 121.8406 116.5311 122.012 121.6614 116.3266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="180">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="180">48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 13 13 13 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 49 49 21 21 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="180">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="180">9 9 9 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="180">5 13 19 7 11 25 7 11 25 7 11 25 3 13 19 3 13 19 3 13 19 12 27 28 12 27 28 12 27 28 36 37 38 36 37 38 36 37 38 8 15 26 8 15 26 8 15 26 13 29 30 13 29 30 13 29 30 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 2 10 31 2 10 31 2 10 31 18 20 21 18 20 21 18 20 21 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 2 8 31 2 8 31 2 8 31 9 32 33 9 32 33 9 32 33 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 49 24 49 24 50 24 50 4 23 4 23 4 22 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="180">-76.8295 171.1035 50.9443 176.7071 46.6555 -66.3882 -60.6968 169.2517 56.2079 61.948 -68.1035 178.8527 -153.2565 -39.4587 82.4572 90.4555 -155.7467 -33.8308 -35.0489 78.7489 -159.3352 53.3167 -66.4587 174.2606 165.2208 45.4454 -73.8353 -70.5714 169.6532 50.3725 -59.9709 62.7164 -179.1188 -169.8728 -47.1854 70.9793 61.1669 -176.1458 -57.981 56.5645 -176.5484 -57.9846 178.7771 -54.3358 64.2281 -60.9226 65.9645 -175.4716 -35.1656 -156.1844 84.0225 -162.0512 76.93 -42.8631 78.0431 -42.9757 -162.7687 65.9753 -43.8879 -178.7791 -61.0681 -170.9313 54.1775 -177.7541 72.3826 -62.5086 -176.839 61.7109 -54.9942 -50.449 -171.8991 71.3958 64.5747 -56.8754 -173.5805 163.2341 -75.6031 50.4698 -81.9833 39.1795 165.2524 51.1982 172.361 -61.5661 63.4855 -179.2386 -61.5624 -53.5808 63.6952 -178.6286 172.5127 -70.2113 47.4649 137.7835 16.55 -100.2856 18.8054 -102.4281 140.7363 -104.7519 134.0145 17.1789 -61.1076 57.9442 177.571 65.8659 -175.0823 -55.4555 -177.2952 -58.2434 61.3834 76.5592 -44.756 -170.6383 -161.597 77.0878 -48.7945 -47.1732 -168.4883 65.6294 9.6299 128.3645 -111.4727 130.7729 -110.4926 9.6703 -109.4502 9.2844 129.4472 53.1177 -130.0876 -67.5793 109.2153 177.4471 -5.7582 -170.6266 -51.3986 69.8001 -52.3688 66.8592 -171.9421 67.7996 -172.9724 -51.7737 128.9234 -56.3095 6.5316 -178.7013 -109.3355 65.4317 48.1642 -72.6411 171.1189 169.3746 48.5693 -67.6707 -73.3004 165.8943 49.6543 -51.5207 131.6992 68.9967 -107.7834 -174.6468 8.5732 2.567 -178.0286 179.1739 -1.4217 -3.9256 176.558 -178.4926 1.991 -179.4392 0.5878 1.1298 -178.8432 -179.9307 0.0424 -0.3899</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="180">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.818476"
                                 y3="-0.061308"
                                 z3="2.026081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.349832"
                                 y3="2.228607"
                                 z3="-1.137656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.047407"
                                 y3="0.634554"
                                 z3="-0.166049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.66667"
                                 y3="-0.154526"
                                 z3="1.076176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.563449"
                                 y3="0.411796"
                                 z3="-0.086728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.761943"
                                 y3="-0.904954"
                                 z3="0.150386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.386215"
                                 y3="-0.846366"
                                 z3="-0.52725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.444067"
                                 y3="0.317206"
                                 z3="0.064129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.95739"
                                 y3="0.013257"
                                 z3="0.53898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.793596"
                                 y3="1.550439"
                                 z3="0.599845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.744504"
                                 y3="-2.012754"
                                 z3="-0.270529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.336972"
                                 y3="1.66301"
                                 z3="0.114642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.117557"
                                 y3="-1.497949"
                                 z3="0.210118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.863715"
                                 y3="0.397557"
                                 z3="-0.589308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.340754"
                                 y3="-2.194687"
                                 z3="-0.412069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.786088"
                                 y3="0.721181"
                                 z3="-1.574164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.756438"
                                 y3="-2.137938"
                                 z3="-0.992648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.532242"
                                 y3="-0.974658"
                                 z3="-0.443491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.112568"
                                 y3="0.326585"
                                 z3="2.023552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.823164"
                                 y3="0.711224"
                                 z3="-2.098899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.671593"
                                 y3="1.502999"
                                 z3="0.070099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.751959"
                                 y3="-1.131753"
                                 z3="0.089878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.883345"
                                 y3="1.325576"
                                 z3="0.59935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.4891"
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                                 y3="-2.106482"
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                                 id="a50"
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                                 y3="2.136005"
                                 z3="1.049674">
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H26BrFO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1152031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4501078 0.1410129 0.1400369</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="293">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="293">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="293">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="293">1.21373 0.75658 1.34577 1.34102 0.96112 0.51553 0.51388 0.20957 0.04127 0.04385 0.01876 1.13090 0.86139 1.01675 0.92475 1.42187 1.35611 1.17328 0.48582 0.46455 0.33802 1.13229 0.85944 0.94163 0.91644 1.16638 1.02313 1.27643 0.41683 0.22786 0.48266 1.13244 0.85921 0.97363 0.83795 1.07104 1.34125 0.99145 0.22117 0.44451 0.33156 1.17434 0.81381 0.71829 0.52442 0.86046 0.85966 0.86579 -0.05918 -0.02026 -0.10561 1.17432 0.81388 0.71506 0.61164 0.86268 0.85668 0.90176 0.04702 0.02481 0.15255 1.17428 0.81386 0.71712 0.59028 0.87775 0.85883 0.89368 0.04010 0.04701 0.09430 1.17464 0.81358 0.71937 0.75656 0.88350 0.89161 0.69509 0.07772 0.16521 0.18275 1.17450 0.81377 0.74312 0.49902 0.78994 0.85862 0.85198 -0.01512 0.06791 -0.02850 1.17423 0.81404 0.71744 0.70022 0.85202 0.90973 0.92329 0.09678 0.17468 0.25393 1.17425 0.81416 0.72040 0.64900 0.85564 0.90167 0.91698 0.09201 0.18980 0.22995 1.17448 0.81378 0.75109 0.58960 0.94104 0.88093 0.69795 0.06656 0.11715 0.00878 1.17427 0.81411 0.72168 0.64213 0.89098 0.85511 0.92586 0.14724 0.09533 0.23614 1.17429 0.81369 0.71832 0.60482 0.85557 0.88209 0.87068 0.03968 -0.14721 -0.00048 1.17425 0.81413 0.71966 0.65215 0.86725 0.88104 0.92492 0.05924 0.15340 0.23310 1.17418 0.81421 0.72083 0.71862 0.93728 0.92679 0.86926 0.23738 0.25989 0.15080 1.17421 0.81411 0.71686 0.71245 0.88826 0.89667 0.91120 0.16473 0.16087 0.21681 1.17446 0.81374 0.75887 0.33541 0.90966 0.88342 0.76399 -0.13154 -0.27259 0.10924 1.17420 0.81420 0.72593 0.71409 0.93289 0.92168 0.88129 0.28109 0.23677 0.15168 1.17420 0.81418 0.72274 0.72690 0.93970 0.94658 0.83795 0.22834 0.26220 0.13072 1.17444 0.81384 0.75793 0.48013 0.91187 0.91209 0.76782 0.05200 0.13819 0.15377 1.17435 0.81387 0.74657 0.62818 0.91130 0.92276 0.80637 0.21749 0.25139 0.21845 1.17440 0.81392 0.75364 0.57766 0.91494 0.91079 0.79722 0.13831 0.13178 0.20406 1.17451 0.81386 0.79318 0.33010 0.85601 0.93089 0.73580 0.07115 -0.00810 0.14021 0.51014 0.23608 0.50607 0.26775 0.51019 0.22832 0.51212 0.26138 0.51835 0.25824 0.51737 0.25743 0.51321 0.24835 0.50925 0.24555 0.51734 0.25644 0.51546 0.24525 0.51047 0.24129 0.51913 0.26504 0.51141 0.22435 0.51577 0.26273 0.51060 0.26156 0.51166 0.24421 0.51731 0.26389 0.51045 0.23869 0.51466 0.25108 0.51155 0.24202 0.51618 0.25581 0.51202 0.22736 0.52025 0.22463 0.49923 0.17582 0.51381 0.21969 0.51300 0.23407</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4760 0.2052 -1.5286</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-193.7695 -141.8886 -154.1860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7499 -15.0905 4.8321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.4881 21.3928 9.0953 -1.7499 -15.0905 4.8321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.9035 13.4317 -53.6551 2.8797 36.1870 -47.4692 -6.1585 -2.2282 -7.3109 3.2012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9800.8602 -1573.5071 -1335.3310 -45.8843 -401.4004 -62.3061 -3.1375 -11.0157 -27.6359 -1400.7291 -1570.5745 -502.2903 21.1934 8.3984 7.4594</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.755062"
                                 y3="-0.029591"
                                 z3="2.125526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.307512"
                                 y3="2.28606"
                                 z3="-1.224785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.138886"
                                 y3="0.804903"
                                 z3="-0.034329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.785443"
                                 y3="-0.095201"
                                 z3="1.100761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.604388"
                                 y3="0.434011"
                                 z3="-0.11159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.816516"
                                 y3="-0.89519"
                                 z3="0.108683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.399138"
                                 y3="-0.875075"
                                 z3="-0.499286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.438077"
                                 y3="0.311288"
                                 z3="0.059385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.001005"
                                 y3="0.045535"
                                 z3="0.536625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.815557"
                                 y3="1.577042"
                                 z3="0.570941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.805589"
                                 y3="-1.994538"
                                 z3="-0.354184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.341291"
                                 y3="1.662213"
                                 z3="0.130377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.202893"
                                 y3="-1.438889"
                                 z3="0.076362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.895227"
                                 y3="0.376634"
                                 z3="-0.572791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.330475"
                                 y3="-2.229541"
                                 z3="-0.343873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.840132"
                                 y3="0.75068"
                                 z3="-1.614676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.783941"
                                 y3="-2.193429"
                                 z3="-0.882825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.56357"
                                 y3="-0.992333"
                                 z3="-0.383456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.055702"
                                 y3="0.18852"
                                 z3="2.073514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.854187"
                                 y3="0.648851"
                                 z3="-2.133021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.710134"
                                 y3="1.519462"
                                 z3="0.007526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.819369"
                                 y3="-1.110529"
                                 z3="0.14389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.96383"
                                 y3="1.373543"
                                 z3="0.516759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.610638"
                                 y3="0.042515"
                                 z3="0.622259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.682409"
                                 y3="-1.019879"
                                 z3="1.203384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.499826"
                                 y3="-0.668227"
                                 z3="-1.586334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.810832"
                                 y3="1.438928"
                                 z3="1.66763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.267339"
                                 y3="2.56769"
                                 z3="0.366061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.588666"
                                 y3="-2.972492"
                                 z3="0.109637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.754622"
                                 y3="-2.134299"
                                 z3="-1.450696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.206357"
                                 y3="2.377938"
                                 z3="0.766232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.925768"
                                 y3="-1.444595"
                                 z3="-0.756766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.643723"
                                 y3="-2.036325"
                                 z3="0.893638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.240104"
                                 y3="-3.006876"
                                 z3="-0.884497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.338818"
                                 y3="-2.511252"
                                 z3="0.725442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.894219"
                                 y3="0.854229"
                                 z3="-2.168925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.459708"
                                 y3="-0.021879"
                                 z3="-2.099284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.385054"
                                 y3="1.704221"
                                 z3="-1.718731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.747712"
                                 y3="-2.165146"
                                 z3="-1.992432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.313584"
                                 y3="-3.123367"
                                 z3="-0.609064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.960813"
                                 y3="1.244659"
                                 z3="2.393657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.029665"
                                 y3="-0.186609"
                                 z3="2.434193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.260174"
                                 y3="-0.388109"
                                 z3="2.578869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.875209"
                                 y3="0.512951"
                                 z3="-2.529523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.183206"
                                 y3="-0.048901"
                                 z3="-2.660753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.519016"
                                 y3="1.673461"
                                 z3="-2.346104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.266577"
                                 y3="2.519762"
                                 z3="-0.081176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.136634"
                                 y3="1.72088"
                                 z3="0.346264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.296215"
                                 y3="-2.093717"
                                 z3="0.243193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.544918"
                                 y3="2.230212"
                                 z3="0.877099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H26BrFO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1152031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.248891 6.639493 4.886171 4.534913 5.534042 6.825057 7.014017 2.426405 3.080845 4.734072 5.632249 6.433678 0.000000 4.413437 6.042446 8.443988 4.913970 6.090063 4.747384 3.525015 3.970038 7.157414 6.366794 5.248347 5.522401 6.765482 3.525102 2.191340 6.525357 1.104650 2.157475 7.663721 4.094278 4.700351 2.624090 4.920670 4.100661 4.865962 3.859798 6.558100 7.370472 4.956949 5.231951 6.049480 7.432920 7.200270 2.571139 2.460750 5.996669 6.720928 7.550592 1.775417 0.000000 4.892349 5.246355 2.734293 9.922515 2.961976 3.794479 5.054495 5.066581 2.210901 2.834589 4.401996 4.289256 3.553856 6.621668 6.162734 4.191262 7.453722 7.435325 1.107667 7.393242 7.090181 8.434430 8.144895 8.834747 3.425786 5.610516 2.277558 2.954557 4.988377 5.258451 4.614991 4.253045 3.671687 6.531885 5.947826 5.023982 4.694864 4.177850 7.965664 8.213650 0.000000 5.795083 6.465364 2.662447 10.897383 3.570455 4.029194 5.524587 5.981958 2.170898 4.112501 3.998771 5.541349 2.794839 7.570557 6.373564 4.697436 7.839334 8.139136 1.104270 8.303304 8.288780 9.187194 9.327034 9.811780 3.662424 6.075857 3.686580 4.415176 4.373006 4.905271 6.064233 3.431551 2.437973 6.473601 6.094621 5.665956 4.800450 4.850439 8.333214 8.474035 1.786790 0.000000 4.056621 5.507919 3.432439 9.170266 2.888686 2.905701 4.230567 4.529241 2.215319 3.159195 3.374916 4.326524 2.873220 6.090645 4.982575 4.365672 6.378526 6.561741 1.104875 7.030923 6.774600 7.521366 7.716342 8.121788 2.186420 5.004688 2.503800 3.823479 3.636903 4.420651 4.790982 3.875155 2.733281 5.289014 4.571179 5.094191 4.696707 4.781506 7.009534 6.979350 1.786373 1.786793 0.000000 5.143817 3.869880 8.398628 4.692363 5.989876 5.563747 4.095098 3.561281 7.543346 5.722626 6.579595 4.329174 7.791010 2.192658 4.332898 5.792977 3.350668 2.639812 8.326508 1.103706 2.734398 3.267149 3.347470 3.628603 6.087368 3.698060 6.358656 6.249173 6.997671 6.314016 4.632812 8.235891 8.645876 4.980007 5.116041 4.795200 6.371995 6.423971 2.954982 4.150469 8.456021 9.360283 8.034333 0.000000 4.805429 3.120302 6.898981 5.944049 4.591002 4.169450 2.803269 2.843256 6.091649 4.698949 5.001625 3.611428 6.199510 2.246696 3.293976 4.233303 2.849721 2.825164 7.065113 1.102531 3.451230 3.992798 4.455536 4.746980 4.907760 2.090583 5.469260 5.283409 5.518103 4.617317 4.311381 6.549251 7.108914 3.732361 4.271122 3.244701 4.676818 4.982955 2.289938 3.865168 7.326752 8.035994 6.878396 1.787673 0.000000 4.845563 2.229090 7.101152 5.762936 4.850953 4.873369 3.685795 2.968218 6.436684 4.431459 6.010339 3.097391 6.949482 2.228886 4.544775 4.515383 4.142970 3.471244 7.267431 1.098895 2.642357 4.386604 3.776645 4.585770 5.486535 3.183783 5.220436 4.742570 6.669976 5.793511 3.450507 7.333724 7.889093 5.209256 5.323446 3.514642 5.265243 4.944133 3.861643 5.163158 7.257942 8.318432 7.165618 1.794348 1.782779 0.000000 3.695052 2.826375 7.601567 4.540641 5.298828 5.326311 4.336562 2.870631 6.766540 4.240023 6.795609 2.753384 7.586156 2.229929 5.135502 5.617807 4.805179 3.537568 7.074503 2.807213 1.097821 3.954849 2.133544 3.482269 5.456523 4.481267 4.566375 4.556173 7.333119 6.981999 2.232200 8.240289 8.334293 6.121479 5.447750 4.944180 6.582024 5.940339 5.086303 5.667961 6.821368 8.178427 6.787969 3.223683 3.798150 2.530805 0.000000 6.398593 5.109602 0.991902 11.097710 2.877139 4.233609 5.467888 5.757313 2.032896 3.331774 4.441703 4.800558 3.305882 7.217945 6.780220 3.171828 8.045298 8.196776 2.549497 7.494510 7.856658 9.395096 9.108685 9.894563 4.492002 5.562621 3.589772 2.991710 5.345640 4.874982 5.399597 3.358775 3.828729 6.916824 6.930749 4.194104 3.439476 2.707860 8.244083 8.937847 2.408560 2.830089 3.599091 8.597608 7.219047 7.179747 7.458448 0.000000 4.510384 6.521634 9.874217 2.635770 7.357554 6.230573 4.907414 4.550062 8.573586 7.136922 7.127575 5.968769 8.525929 3.540227 4.011258 7.903779 2.754884 2.146578 8.849475 4.373965 3.953006 1.097224 3.493882 2.192268 6.149719 5.327401 7.197543 8.051339 6.942022 7.251566 6.082451 9.298723 8.963753 4.762745 4.008477 7.268437 8.362658 8.790642 3.390869 2.391098 9.162301 9.767783 8.090952 4.062257 4.722817 5.348730 5.050627 10.175481 0.000000 4.585661 5.288394 9.830477 2.645084 7.437500 7.129267 5.998411 4.606198 8.827318 6.401250 8.567060 4.975466 9.519857 3.543839 6.256333 7.933280 5.503537 3.987422 8.920235 4.336076 2.151221 3.496365 1.096079 2.203470 7.032009 6.318139 6.453420 6.839730 8.862569 8.817645 4.342490 10.289199 10.130880 7.309360 6.340012 7.254934 8.832033 8.360590 5.947919 5.987348 8.695902 9.996909 8.406610 4.164371 5.386266 4.455905 2.488567 9.709462 4.377219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4327334 0.1373525 0.1356510</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= 284 284 285 285 285 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19110 NPrTT= 95397 LenC2= 17155 LenP2D= 54786.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 293 RedAO= T EigKep= 5.69D-04 NBF= 293</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293</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= 283 283 283 284 285 MxSgAt= 50 MxSgA2= 50.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.54016989979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.08130037152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.458869528278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.32456847069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243268099174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.73732773310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.412759262413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.97301386505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235686131947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.01753972356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044525858508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02191110302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004371379462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02280560956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000894506544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02290006243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094452869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02292114812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021085687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293072307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009574945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293091845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293095064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293095601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293095705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293095708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.02293095703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1040.02293096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.027039715345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.963793231003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.624933565283e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      279713 IEndB=      279713 NGot=   402653184 MDV=   402476254</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476254 LenY=   402389964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.76100360e+00 8.07418503e-02 -6.01410604e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">35 9 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261685 -0.002005391 0.017237263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687055 0.025092560 -0.065282514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025322122 -0.000230828 -0.012468537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079387740 -0.010780991 0.032216229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001992146 -0.007343983 0.009046886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003004070 0.002276834 -0.001233845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005286834 -0.006477545 0.002058193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661452 0.000354180 -0.005798271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002726044 -0.001331626 0.001641339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005462405 0.000095451 0.013426280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004457475 -0.007493228 -0.002108676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717721 -0.005481488 0.056788826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040489 -0.005769766 -0.001402499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013163118 0.000963252 0.008646944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004831807 -0.008247914 -0.001999911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003372907 -0.007850482 -0.009910688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005786786 -0.011702388 -0.004669801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016172749 0.000039932 -0.008102828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152121 -0.004500658 0.006669444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890829 0.006266245 -0.016052155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020302485 0.001187110 -0.010077858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020761437 0.002155283 0.009880142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022474660 -0.003271959 0.008347978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072465187 0.011703063 -0.029293502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267175 0.002950614 -0.007667657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002108419 -0.003805361 0.011148099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911390 -0.001108789 -0.003378573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004641848 0.002892692 -0.002236605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162586 -0.002240096 0.000396524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791314 0.001155066 -0.002789710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230091 -0.010456881 0.001261306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503716 0.002579050 0.001926983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363897 0.000181689 0.003401972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158911 0.002168029 -0.001117422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128591 0.003671999 -0.001495492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003688375 0.003890239 -0.002693977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155627 -0.001391499 0.000395656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010488 0.005742068 -0.000453703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955844 0.001315967 0.000222227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786735 0.003968317 0.000449832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832125 0.008216041 0.000442708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003370544 -0.002659427 -0.000985689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004901807 -0.002368490 0.004076488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789265 -0.003122508 0.001087978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001840014 -0.001508406 -0.002985491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003360263 0.003226566 0.002118521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365345 0.004111472 -0.000834290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506024 0.015685616 0.002921598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035202 -0.004812859 -0.001616537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137090 0.004073225 0.000846818</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079387740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013583882</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04819344019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821628228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022842089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821433155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001950726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821660780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002276247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821666886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821668599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821668840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821668863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04821668859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1040.04821669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025864069457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.903184060613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.595333739613e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      279713 IEndB=      279713 NGot=   402653184 MDV=   402476254</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476254 LenY=   402389964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="293">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="293">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="293">-24.260269 -18.760997 -18.738518 -10.002996 -9.998756 -9.976671 -9.965448 -9.960215 -9.939514 -9.932117 -9.930217 -9.921601 -9.917689 -9.916539 -9.914374 -9.913072 -9.911847 -9.908456 -9.908416 -9.902135 -9.897538 -9.896437 -9.880612 -1.076594 -0.930063 -0.928376 -0.823855 -0.790561 -0.757592 -0.743830 -0.716999 -0.711706 -0.699651 -0.675695 -0.669852 -0.655879 -0.632302 -0.611023 -0.590435 -0.585297 -0.570414 -0.554067 -0.534360 -0.510956 -0.501864 -0.486150 -0.470458 -0.456689 -0.453316 -0.440846 -0.436524 -0.427765 -0.418542 -0.417894 -0.411538 -0.402541 -0.394235 -0.388304 -0.384959 -0.378221 -0.376590 -0.371126 -0.366409 -0.357624 -0.352639 -0.347570 -0.343788 -0.341687 -0.339790 -0.329889 -0.325376 -0.322914 -0.320465 -0.316142 -0.315442 -0.305012 -0.300611 -0.292454 -0.290727 -0.288279 -0.280034 -0.270499 -0.265276 -0.258690 -0.250820 -0.239935 -0.230518 -0.220023 -0.189680 -0.099791 -0.089005 -0.044774 0.011835 0.021582 0.027520 0.036421 0.046551 0.057328 0.066692 0.074056 0.075699 0.084396 0.087128 0.095013 0.097639 0.107089 0.108613 0.109643 0.113036 0.118908 0.122404 0.127459 0.130497 0.134124 0.134987 0.135815 0.138416 0.142595 0.148452 0.151621 0.158204 0.162895 0.163592 0.168366 0.176319 0.181380 0.183441 0.186238 0.190563 0.195368 0.198873 0.201595 0.205821 0.214983 0.217016 0.222792 0.226775 0.227441 0.235140 0.237856 0.248188 0.252986 0.260242 0.263873 0.272861 0.282960 0.291192 0.295482 0.301501 0.304979 0.313826 0.316635 0.324968 0.327077 0.334060 0.340240 0.341969 0.343669 0.352559 0.359595 0.364179 0.367962 0.371683 0.380695 0.381798 0.387628 0.392923 0.399022 0.406336 0.412069 0.418311 0.423508 0.430433 0.433298 0.438759 0.446953 0.460168 0.462014 0.468769 0.474888 0.480748 0.482380 0.486940 0.492747 0.496421 0.503807 0.511783 0.520669 0.529752 0.535498 0.552438 0.562227 0.568100 0.577374 0.585680 0.591216 0.605998 0.621934 0.628824 0.634401 0.644088 0.654091 0.668098 0.677171 0.697861 0.719666 0.729297 0.757273 0.776617 0.781972 0.804189 0.822263 0.842376 0.847878 0.859828 0.872000 0.888467 0.896227 0.904593 0.916121 0.922930 0.949786 0.960439 0.966146 0.971099 0.981467 0.982973 0.987946 1.001182 1.016721 1.021173 1.034166 1.037641 1.052888 1.072192 1.078026 1.091036 1.095030 1.109381 1.116252 1.122156 1.126731 1.144454 1.164961 1.165642 1.186854 1.189913 1.197507 1.219832 1.229762 1.238186 1.247521 1.268584 1.272382 1.279332 1.298289 1.336760 1.345895 1.373258 1.391899 1.439686 1.457898 1.465166 1.518362 1.533710 1.618845 1.720286 1.797304 2.011514 7.579255 22.342252 22.455136 22.519011 22.537139 22.563699 22.566585 22.599888 22.603104 22.620485 22.631428 22.657877 22.665449 22.672555 22.689778 22.695144 22.718287 22.736297 22.747173 22.763286 22.770311 41.568676 41.573093 52.997172</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="293">37.168366 29.117421 29.117467 15.959006 15.960072 15.956195 15.960980 15.957533 15.954774 15.956151 15.954083 15.958092 15.956042 15.955036 15.953563 15.956687 15.955998 15.955630 15.952730 15.957389 15.955221 15.956635 15.955484 3.659123 2.486158 2.608333 1.291094 1.399413 1.268583 1.405527 1.258512 1.247304 1.557451 1.504660 1.464275 1.493012 1.361032 1.537542 1.482692 1.385298 1.378708 1.517419 1.521311 1.415010 1.401196 1.544444 1.176511 1.593281 1.228227 1.276986 1.224822 1.177888 1.196347 1.254516 1.369850 1.218537 1.310740 1.399727 1.246546 1.348390 1.298623 1.193804 1.230699 1.199547 1.178710 1.488537 1.296930 1.509281 1.577082 1.404579 1.478406 1.438754 1.677995 1.717618 1.575391 1.926683 1.272204 1.671082 1.364519 1.823946 1.234073 1.654206 1.496170 1.262091 1.010177 1.155952 1.490859 2.197866 2.365230 1.812137 1.542994 1.401854 1.426939 1.069248 0.920003 1.092624 0.935347 1.461146 1.255067 1.259641 1.170779 1.248188 1.202431 1.360692 1.271694 1.322785 1.229847 1.220608 1.560449 1.248614 1.280483 1.229124 1.364144 1.281591 1.281879 1.227991 1.454412 1.314737 1.159217 1.361139 1.490968 1.250844 1.317659 1.441798 1.323866 1.318927 1.381914 1.474733 1.447196 1.486059 1.374105 1.442699 1.230588 1.450531 1.507481 1.324245 1.475565 1.507169 1.390676 1.540203 1.507296 1.647031 1.735772 1.614322 1.678834 1.734234 1.616218 1.462249 1.532775 1.587919 1.521487 1.718394 1.708140 1.905129 1.959767 1.602577 1.523738 1.759047 2.050756 1.947964 1.836060 2.011326 1.816193 2.066437 1.944670 2.109253 2.203702 1.923576 1.952500 2.113566 2.060965 1.719760 1.960213 2.118156 2.316684 2.246824 2.208651 1.751141 2.194753 2.042445 2.211073 1.762954 2.149545 2.025895 1.996322 2.033776 1.897209 2.236566 1.969452 2.027491 2.518723 1.976336 1.954551 2.191918 2.160067 2.262294 2.179400 2.264119 2.170887 1.840951 1.968355 2.144673 1.987371 2.127087 2.147935 2.241550 2.159433 2.418200 2.589993 2.292838 2.276015 2.401153 2.487094 2.819531 2.704420 2.770084 2.818873 2.753232 2.881277 2.850669 2.875321 2.926915 3.001376 3.008387 3.042219 3.039095 2.740643 3.029687 2.948990 3.023961 2.907862 2.913833 2.997757 2.905616 2.940224 3.048957 2.969117 2.717487 2.705533 2.762935 2.752610 2.887259 2.763000 2.859797 2.798285 2.837071 2.813071 2.817407 2.877137 2.848844 2.952187 2.767937 2.876143 2.897390 2.923765 2.833682 2.998701 2.947721 3.038556 3.123980 3.184365 3.041033 3.049380 3.459888 3.176978 3.362725 5.184433 5.170267 6.179247 3.534034 57.413797 57.419349 57.411526 57.393471 57.407975 57.405747 57.400438 57.405991 57.397038 57.397802 57.383539 57.386135 57.387707 57.397669 57.400522 57.395005 57.398480 57.395522 57.401308 57.399985 105.844261 105.842269 135.436373</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.025864069457D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12698.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  8 00:16:05 2018</scalar>
               </property>
               <property>
                  <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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Br F O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.038924 -0.173438 -0.443094 -0.204214 0.368272 -0.160405 -0.107210 -0.360017 0.244771 -0.616364 -0.543859 -0.041365 -0.502844 0.188537 -0.479146 -0.809233 -0.656160 0.655343 -0.833816 -0.783505 -0.162076 -0.690743 -0.416716 0.162373 0.253774 0.226182 0.261483 0.226502 0.223413 0.225206 0.238441 0.245206 0.226217 0.239292 0.248245 0.215831 0.264237 0.221501 0.227840 0.244131 0.218792 0.250865 0.234265 0.246423 0.228018 0.260621 0.255120 0.324943 0.266502 0.252933</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.97667 -9.96545 -9.96022 -9.93951 -9.93212 -9.93022 -9.92160 -9.91769 -9.91654 -9.91437 -9.91307 -9.91185 -9.90846 -9.90842 -9.90214 -9.89754 -9.89644 -9.88061 -1.07659 -0.93006 -0.92838 -0.82386 -0.79056 -0.75759 -0.74383 -0.71700 -0.71171 -0.69965 -0.67569 -0.66985 -0.65588 -0.63230 -0.61102 -0.59044 -0.58530 -0.57041 -0.55407 -0.53436 -0.51096 -0.50186 -0.48615 -0.47046 -0.45669 -0.45332 -0.44085 -0.43652 -0.42777 -0.41854 -0.41789 -0.41154 -0.40254 -0.39423 -0.38830 -0.38496 -0.37822 -0.37659 -0.37113 -0.36641 -0.35762 -0.35264 -0.34757 -0.34379 -0.34169 -0.33979 -0.32989 -0.32538 -0.32291 -0.32047 -0.31614 -0.31544 -0.30501 -0.30061 -0.29245 -0.29073 -0.28828 -0.28003 -0.27050 -0.26528 -0.25869 -0.25082 -0.23993 -0.23052 -0.22002 -0.18968</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.09979 -0.08900 -0.04477 0.01183 0.02158 0.02752 0.03642 0.04655 0.05733 0.06669 0.07406 0.07570 0.08440 0.08713 0.09501 0.09764 0.10709 0.10861 0.10964 0.11304 0.11891 0.12240 0.12746 0.13050 0.13412 0.13499 0.13582 0.13842 0.14259 0.14845 0.15162 0.15820 0.16289 0.16359 0.16837 0.17632 0.18138 0.18344 0.18624 0.19056 0.19537 0.19887 0.20160 0.20582 0.21498 0.21702 0.22279 0.22677 0.22744 0.23514 0.23786 0.24819 0.25299 0.26024 0.26387 0.27286 0.28296 0.29119 0.29548 0.30150 0.30498 0.31383 0.31663 0.32497 0.32708 0.33406 0.34024 0.34197 0.34367 0.35256 0.35960 0.36418 0.36796 0.37168 0.38069 0.38180 0.38763 0.39292 0.39902 0.40634 0.41207 0.41831 0.42351 0.43043 0.43330 0.43876 0.44695 0.46017 0.46201 0.46877 0.47489 0.48075 0.48238 0.48694 0.49275 0.49642 0.50381 0.51178 0.52067 0.52975 0.53550 0.55244 0.56223 0.56810 0.57737 0.58568 0.59122 0.60600 0.62193 0.62882 0.63440 0.64409 0.65409 0.66810 0.67717 0.69786 0.71967 0.72930 0.75727 0.77662 0.78197 0.80419 0.82226 0.84238 0.84788 0.85983 0.87200 0.88847 0.89623 0.90459 0.91612 0.92293 0.94979 0.96044 0.96615 0.97110 0.98147 0.98297 0.98795 1.00118 1.01672 1.02117 1.03417 1.03764 1.05289 1.07219 1.07803 1.09104 1.09503 1.10938 1.11625 1.12216 1.12673 1.14445 1.16496 1.16564 1.18685 1.18991 1.19751 1.21983 1.22976 1.23819 1.24752 1.26858 1.27238 1.27933 1.29829 1.33676 1.34590 1.37326 1.39190 1.43969 1.45790 1.46517 1.51836 1.53371 1.61885 1.72029 1.79730 2.01151 7.57925 22.34225 22.45514 22.51901 22.53714 22.56370 22.56658 22.59989 22.60310 22.62048 22.63143 22.65788 22.66545 22.67255 22.68978 22.69514 22.71829 22.73630 22.74717 22.76329 22.77031 41.56868 41.57309 52.99717</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="293">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="293">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="293">-24.26027 -18.76100 -18.73852 -10.00300 -9.99876 -9.97667 -9.96545 -9.96022 -9.93951 -9.93212 -9.93022 -9.92160 -9.91769 -9.91654 -9.91437 -9.91307 -9.91185 -9.90846 -9.90842 -9.90214 -9.89754 -9.89644 -9.88061 -1.07659 -0.93006 -0.92838 -0.82386 -0.79056 -0.75759 -0.74383 -0.71700 -0.71171 -0.69965 -0.67569 -0.66985 -0.65588 -0.63230 -0.61102 -0.59044 -0.58530 -0.57041 -0.55407 -0.53436 -0.51096 -0.50186 -0.48615 -0.47046 -0.45669 -0.45332 -0.44085 -0.43652 -0.42777 -0.41854 -0.41789 -0.41154 -0.40254 -0.39423 -0.38830 -0.38496 -0.37822 -0.37659 -0.37113 -0.36641 -0.35762 -0.35264 -0.34757 -0.34379 -0.34169 -0.33979 -0.32989 -0.32538 -0.32291 -0.32047 -0.31614 -0.31544 -0.30501 -0.30061 -0.29245 -0.29073 -0.28828 -0.28003 -0.27050 -0.26528 -0.25869 -0.25082 -0.23993 -0.23052 -0.22002 -0.18968 -0.09979 -0.08900 -0.04477 0.01183 0.02158 0.02752 0.03642 0.04655 0.05733 0.06669 0.07406 0.07570 0.08440 0.08713 0.09501 0.09764 0.10709 0.10861 0.10964 0.11304 0.11891 0.12240 0.12746 0.13050 0.13412 0.13499 0.13582 0.13842 0.14259 0.14845 0.15162 0.15820 0.16289 0.16359 0.16837 0.17632 0.18138 0.18344 0.18624 0.19056 0.19537 0.19887 0.20160 0.20582 0.21498 0.21702 0.22279 0.22677 0.22744 0.23514 0.23786 0.24819 0.25299 0.26024 0.26387 0.27286 0.28296 0.29119 0.29548 0.30150 0.30498 0.31383 0.31663 0.32497 0.32708 0.33406 0.34024 0.34197 0.34367 0.35256 0.35960 0.36418 0.36796 0.37168 0.38069 0.38180 0.38763 0.39292 0.39902 0.40634 0.41207 0.41831 0.42351 0.43043 0.43330 0.43876 0.44695 0.46017 0.46201 0.46877 0.47489 0.48075 0.48238 0.48694 0.49275 0.49642 0.50381 0.51178 0.52067 0.52975 0.53550 0.55244 0.56223 0.56810 0.57737 0.58568 0.59122 0.60600 0.62193 0.62882 0.63440 0.64409 0.65409 0.66810 0.67717 0.69786 0.71967 0.72930 0.75727 0.77662 0.78197 0.80419 0.82226 0.84238 0.84788 0.85983 0.87200 0.88847 0.89623 0.90459 0.91612 0.92293 0.94979 0.96044 0.96615 0.97110 0.98147 0.98297 0.98795 1.00118 1.01672 1.02117 1.03417 1.03764 1.05289 1.07219 1.07803 1.09104 1.09503 1.10938 1.11625 1.12216 1.12673 1.14445 1.16496 1.16564 1.18685 1.18991 1.19751 1.21983 1.22976 1.23819 1.24752 1.26858 1.27238 1.27933 1.29829 1.33676 1.34590 1.37326 1.39190 1.43969 1.45790 1.46517 1.51836 1.53371 1.61885 1.72029 1.79730 2.01151 7.57925 22.34225 22.45514 22.51901 22.53714 22.56370 22.56658 22.59989 22.60310 22.62048 22.63143 22.65788 22.66545 22.67255 22.68978 22.69514 22.71829 22.73630 22.74717 22.76329 22.77031 41.56868 41.57309 52.99717</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="293">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="293">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="293">1.21504 0.75665 1.34627 1.33962 0.95239 0.53522 0.53265 0.22856 0.03922 0.04320 0.01770 1.13099 0.86135 1.01998 0.93587 1.41424 1.34480 1.14961 0.50138 0.48444 0.38460 1.13237 0.85937 0.94617 0.92871 1.14805 1.02313 1.25997 0.42399 0.24973 0.48040 1.13256 0.85913 0.97736 0.86744 1.03437 1.34600 0.97451 0.24636 0.46474 0.34480 1.17438 0.81384 0.71666 0.55105 0.85322 0.85295 0.86216 -0.05675 -0.03161 -0.09542 1.17431 0.81389 0.71519 0.61660 0.85647 0.85650 0.90862 0.03919 0.02560 0.13607 1.17430 0.81387 0.71798 0.60672 0.87323 0.85390 0.90006 0.02610 0.03929 0.12499 1.17475 0.81355 0.72790 0.74461 0.87750 0.88726 0.65803 0.06414 0.11335 0.22142 1.17456 0.81378 0.73947 0.52679 0.77745 0.83490 0.85709 -0.00462 0.06742 -0.01090 1.17424 0.81404 0.71816 0.70348 0.84344 0.91522 0.92364 0.08870 0.17797 0.23772 1.17428 0.81418 0.71991 0.65365 0.84668 0.89844 0.91458 0.09365 0.19428 0.23032 1.17463 0.81370 0.75248 0.64096 0.93837 0.86693 0.66408 0.06546 0.11383 0.03616 1.17429 0.81414 0.72133 0.64777 0.88377 0.85077 0.92431 0.14522 0.10079 0.22609 1.17435 0.81372 0.71712 0.64171 0.84578 0.88181 0.85682 0.05862 -0.10838 0.01031 1.17427 0.81413 0.72013 0.65598 0.85849 0.87676 0.92895 0.05853 0.14481 0.22796 1.17421 0.81423 0.72105 0.72176 0.93185 0.92491 0.86053 0.22008 0.25305 0.15432 1.17423 0.81412 0.71779 0.70830 0.88030 0.89319 0.91189 0.16339 0.16315 0.22109 1.17449 0.81378 0.75871 0.36852 0.90323 0.88033 0.75182 -0.13913 -0.25753 0.10940 1.17423 0.81423 0.72384 0.72156 0.93048 0.91627 0.87000 0.27763 0.24025 0.14763 1.17426 0.81420 0.72358 0.73342 0.93902 0.94812 0.81191 0.22607 0.24951 0.12747 1.17446 0.81389 0.75760 0.50500 0.90650 0.91483 0.75342 0.03338 0.12864 0.16633 1.17438 0.81391 0.74695 0.63506 0.90301 0.92266 0.79563 0.19843 0.23445 0.22155 1.17442 0.81396 0.75409 0.58476 0.90899 0.91530 0.78118 0.12700 0.12572 0.21089 1.17458 0.81391 0.79106 0.35361 0.83938 0.92648 0.72275 0.06237 -0.02275 0.15195 0.51508 0.24300 0.51134 0.24446 0.51074 0.22749 0.51035 0.25519 0.51680 0.26040 0.51547 0.26210 0.51688 0.22419 0.51082 0.24079 0.51564 0.26654 0.51580 0.24903 0.51169 0.24345 0.51353 0.25760 0.51375 0.25268 0.51050 0.26794 0.51021 0.26605 0.51316 0.24129 0.51186 0.27681 0.50850 0.24352 0.51085 0.25249 0.50891 0.24780 0.51371 0.26433 0.50858 0.22377 0.51638 0.23012 0.49102 0.18307 0.51057 0.22870 0.51010 0.23617</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Br F O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.006534 -0.227268 -0.451896 -0.247262 0.359506 -0.142461 -0.130424 -0.282509 0.224054 -0.596611 -0.539977 -0.066611 -0.488470 0.108135 -0.459999 -0.775988 -0.647447 0.636366 -0.816129 -0.747550 -0.154042 -0.646016 -0.396322 0.186653 0.241917 0.244198 0.261769 0.234461 0.222809 0.222429 0.258934 0.248395 0.217818 0.235176 0.244865 0.228871 0.233566 0.221553 0.223737 0.245545 0.211334 0.247981 0.236662 0.243289 0.221961 0.267650 0.253505 0.325908 0.260731 0.253736</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">-1.90632456e+00 -9.46347255e-02 -5.48648161e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8454 -0.2405 -1.3945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0478</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.0272 -141.7512 -155.2244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7699 -18.3664 6.3738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.3596 22.9164 9.4433 -0.7699 -18.3664 6.3738</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.4238 8.1195 -58.9594 5.1609 28.4917 -46.9451 -11.4049 -4.7093 -5.2756 -3.4798</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10245.2567 -1596.5858 -1387.1613 -26.5069 -503.7296 -66.9711 11.8879 -23.3742 -16.8037 -1427.7881 -1626.9311 -516.6910 44.3113 -6.6038 4.4159</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1040.0482167</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.683E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.161E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-24.05859,17.0377604,7.0208296,-0.57239,-13.6549801,4.7387708</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26Br1F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9063246 -0.0946347 -0.5486482</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.75506153"
                        y3="-0.02959123"
                        z3="2.12552562">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036586 0.000046563 -0.000052403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010302 0.000024467 0.000084608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019787 0.000099755 0.000050093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017142 -0.000009157 0.000007912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000136221 -0.000041541 -0.000021803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000576 -0.000066608 -0.000020057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028587 0.000054455 -0.000068949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043565 0.000131423 0.000041881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000116683 -0.000009511 0.000037570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000129643 0.000019143 -0.000041776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027016 0.000042446 -0.000015645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000095029 -0.000134030 -0.000067799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005926 0.000095970 -0.000017914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000049477 -0.000030140 -0.000009683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000047206 -0.000003882 0.000018932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000061596 0.000081582 -0.000012669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000107505 0.000098780 -0.000018315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000046517 -0.000034605 -0.000007096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000028843 0.000001411 -0.000079173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000383 0.000020987 0.000035902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000032438 0.000004673 0.000018906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005275 -0.000053275 -0.000010785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003265 -0.000009542 0.000011300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000036035 -0.000006850 0.000006441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007037 -0.000003987 0.000064124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000716 -0.000028528 0.000063077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000043202 0.000022901 0.000012792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006402 0.000014144 0.000029753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008977 0.000005056 -0.000001488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005549 -0.000013201 -0.000002296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013757 0.000013007 0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014100 -0.000012560 0.000005313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000023288 -0.000006335 -0.000006414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011418 -0.000012954 0.000008345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017768 -0.000015867 -0.000016004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000023418 -0.000040815 0.000020454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001742 -0.000013243 -0.000015499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000011862 -0.000031903 0.000012378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000012193 -0.000056782 0.000009206</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000035048 -0.000014000 -0.000005196</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000012036 -0.000025241 -0.000000814</array>
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                        z3="-0.11159018"/>
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                        id="a44"
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                        id="a50"
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                        y3="2.23021165"
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1152031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26BrFO2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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">
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                        z3="-1.22479"/>
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                        x3="-5.13889"
                        y3="0.8049"
                        z3="-0.03433"/>
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                        y3="-0.0952"
                        z3="1.10076"/>
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                        x3="-2.60439"
                        y3="0.43401"
                        z3="-0.11159"/>
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                        z3="-0.49929"/>
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                        z3="0.05939"/>
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                        y3="0.04554"
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                        id="a10"
                        x3="-1.81556"
                        y3="1.57704"
                        z3="0.57094"/>
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                        id="a11"
                        x3="-2.80559"
                        y3="-1.99454"
                        z3="-0.35418"/>
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                        id="a12"
                        x3="-0.34129"
                        y3="1.66221"
                        z3="0.13038"/>
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                        x3="-4.20289"
                        y3="-1.43889"
                        z3="0.07636"/>
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                        id="a14"
                        x3="1.89523"
                        y3="0.37663"
                        z3="-0.57279"/>
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                        id="a15"
                        x3="0.33048"
                        y3="-2.22954"
                        z3="-0.34387"/>
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                        x3="-2.84013"
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                        z3="-1.61468"/>
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                        id="a17"
                        x3="1.78394"
                        y3="-2.19343"
                        z3="-0.88283"/>
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                        id="a18"
                        x3="2.56357"
                        y3="-0.99233"
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                        x3="-4.0557"
                        y3="0.18852"
                        z3="2.07351"/>
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                        x3="1.85419"
                        y3="0.64885"
                        z3="-2.13302"/>
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                        x3="2.71013"
                        y3="1.51946"
                        z3="0.00753"/>
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                        id="a22"
                        x3="3.81937"
                        y3="-1.11053"
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                        id="a23"
                        x3="3.96383"
                        y3="1.37354"
                        z3="0.51676"/>
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                        id="a24"
                        x3="4.61064"
                        y3="0.04252"
                        z3="0.62226"/>
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                        id="a25"
                        x3="-1.68241"
                        y3="-1.01988"
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                        y3="-0.66823"
                        z3="-1.58633"/>
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                        x3="-1.81083"
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                        z3="1.66763"/>
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                        x3="-2.58867"
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                        z3="-0.8845"/>
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                        id="a37"
                        x3="-3.45971"
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                        id="a38"
                        x3="-3.38505"
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                        z3="-1.71873"/>
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                        id="a39"
                        x3="1.74771"
                        y3="-2.16515"
                        z3="-1.99243"/>
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                        x3="2.31358"
                        y3="-3.12337"
                        z3="-0.60906"/>
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                        x3="-3.96081"
                        y3="1.24466"
                        z3="2.39366"/>
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                        id="a42"
                        x3="-5.02966"
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                        x3="-3.26017"
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                        id="a44"
                        x3="2.87521"
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                        x3="1.18321"
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                        id="a46"
                        x3="1.51902"
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                        z3="0.34626"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.29622"
                        y3="-2.09372"
                        z3="0.24319"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.54492"
                        y3="2.23021"
                        z3="0.8771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C20H26BrFO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1152031999997</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/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/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-16605.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=000262080-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">79 19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">78.9183361 18.9984033 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 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="50">3 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000664 0.000147 0.107329 0.019819</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.469948e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2241.9380423480</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">293</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">675</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">293</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.755062"
                                 y3="-0.029591"
                                 z3="2.125526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.307512"
                                 y3="2.28606"
                                 z3="-1.224785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.138886"
                                 y3="0.804903"
                                 z3="-0.034329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.785443"
                                 y3="-0.095201"
                                 z3="1.100761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.604388"
                                 y3="0.434011"
                                 z3="-0.11159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.816516"
                                 y3="-0.89519"
                                 z3="0.108683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.399138"
                                 y3="-0.875075"
                                 z3="-0.499286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.438077"
                                 y3="0.311288"
                                 z3="0.059385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.001005"
                                 y3="0.045535"
                                 z3="0.536625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.815557"
                                 y3="1.577042"
                                 z3="0.570941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.805589"
                                 y3="-1.994538"
                                 z3="-0.354184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.341291"
                                 y3="1.662213"
                                 z3="0.130377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.202893"
                                 y3="-1.438889"
                                 z3="0.076362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.895227"
                                 y3="0.376634"
                                 z3="-0.572791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.330475"
                                 y3="-2.229541"
                                 z3="-0.343873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.840132"
                                 y3="0.75068"
                                 z3="-1.614676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.783941"
                                 y3="-2.193429"
                                 z3="-0.882825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.56357"
                                 y3="-0.992333"
                                 z3="-0.383456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.055702"
                                 y3="0.18852"
                                 z3="2.073514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.854187"
                                 y3="0.648851"
                                 z3="-2.133021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.710134"
                                 y3="1.519462"
                                 z3="0.007526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.819369"
                                 y3="-1.110529"
                                 z3="0.14389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.96383"
                                 y3="1.373543"
                                 z3="0.516759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.610638"
                                 y3="0.042515"
                                 z3="0.622259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.682409"
                                 y3="-1.019879"
                                 z3="1.203384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.499826"
                                 y3="-0.668227"
                                 z3="-1.586334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.810832"
                                 y3="1.438928"
                                 z3="1.66763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.267339"
                                 y3="2.56769"
                                 z3="0.366061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.588666"
                                 y3="-2.972492"
                                 z3="0.109637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.754622"
                                 y3="-2.134299"
                                 z3="-1.450696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.206357"
                                 y3="2.377938"
                                 z3="0.766232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.925768"
                                 y3="-1.444595"
                                 z3="-0.756766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.643723"
                                 y3="-2.036325"
                                 z3="0.893638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.240104"
                                 y3="-3.006876"
                                 z3="-0.884497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.338818"
                                 y3="-2.511252"
                                 z3="0.725442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.894219"
                                 y3="0.854229"
                                 z3="-2.168925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.459708"
                                 y3="-0.021879"
                                 z3="-2.099284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.385054"
                                 y3="1.704221"
                                 z3="-1.718731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.747712"
                                 y3="-2.165146"
                                 z3="-1.992432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.313584"
                                 y3="-3.123367"
                                 z3="-0.609064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.960813"
                                 y3="1.244659"
                                 z3="2.393657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.029665"
                                 y3="-0.186609"
                                 z3="2.434193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.260174"
                                 y3="-0.388109"
                                 z3="2.578869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.875209"
                                 y3="0.512951"
                                 z3="-2.529523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.183206"
                                 y3="-0.048901"
                                 z3="-2.660753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.519016"
                                 y3="1.673461"
                                 z3="-2.346104">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.266577"
                                 y3="2.519762"
                                 z3="-0.081176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.136634"
                                 y3="1.72088"
                                 z3="0.346264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.296215"
                                 y3="-2.093717"
                                 z3="0.243193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.544918"
                                 y3="2.230212"
                                 z3="0.877099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H26BrFO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1152031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.248891 6.639492 4.886172 4.534914 5.534041 6.825057 7.014017 2.426405 3.080846 4.734072 5.632249 6.433677 0.000000 4.413437 6.042446 8.443988 4.913969 6.090063 4.747384 3.525015 3.970038 7.157414 6.366794 5.248347 5.522401 6.765482 3.525102 2.191340 6.525357 1.104650 2.157475 7.663721 4.094279 4.700351 2.624089 4.920670 4.100661 4.865962 3.859799 6.558100 7.370472 4.956950 5.231951 6.049479 7.432921 7.200270 2.571139 2.460750 5.996669 6.720929 7.550592 1.775417 0.000000 4.892350 5.246356 2.734293 9.922515 2.961976 3.794479 5.054495 5.066581 2.210901 2.834589 4.401996 4.289257 3.553855 6.621668 6.162734 4.191262 7.453723 7.435325 1.107666 7.393242 7.090181 8.434429 8.144896 8.834748 3.425786 5.610516 2.277559 2.954558 4.988376 5.258451 4.614991 4.253045 3.671686 6.531885 5.947826 5.023983 4.694864 4.177850 7.965664 8.213650 0.000000 5.795084 6.465365 2.662447 10.897383 3.570455 4.029195 5.524587 5.981958 2.170898 4.112501 3.998771 5.541350 2.794839 7.570556 6.373564 4.697436 7.839334 8.139137 1.104271 8.303304 8.288780 9.187193 9.327035 9.811781 3.662424 6.075857 3.686580 4.415176 4.373006 4.905271 6.064233 3.431551 2.437973 6.473601 6.094621 5.665956 4.800449 4.850439 8.333214 8.474035 1.786789 0.000000 4.056621 5.507919 3.432439 9.170266 2.888686 2.905701 4.230567 4.529240 2.215319 3.159195 3.374917 4.326524 2.873221 6.090645 4.982575 4.365672 6.378527 6.561741 1.104875 7.030923 6.774600 7.521366 7.716343 8.121788 2.186421 5.004688 2.503800 3.823479 3.636903 4.420651 4.790982 3.875155 2.733281 5.289014 4.571178 5.094191 4.696707 4.781507 7.009535 6.979350 1.786373 1.786794 0.000000 5.143817 3.869880 8.398628 4.692363 5.989876 5.563747 4.095098 3.561281 7.543345 5.722626 6.579595 4.329174 7.791010 2.192658 4.332897 5.792977 3.350668 2.639811 8.326508 1.103707 2.734398 3.267149 3.347469 3.628602 6.087368 3.698060 6.358656 6.249173 6.997672 6.314016 4.632812 8.235891 8.645876 4.980007 5.116041 4.795200 6.371995 6.423971 2.954982 4.150469 8.456021 9.360283 8.034333 0.000000 4.805429 3.120302 6.898980 5.944049 4.591003 4.169450 2.803269 2.843256 6.091649 4.698948 5.001625 3.611428 6.199510 2.246695 3.293975 4.233303 2.849721 2.825164 7.065112 1.102531 3.451229 3.992797 4.455536 4.746980 4.907759 2.090583 5.469259 5.283409 5.518103 4.617317 4.311381 6.549251 7.108913 3.732360 4.271122 3.244701 4.676818 4.982955 2.289937 3.865168 7.326752 8.035994 6.878396 1.787673 0.000000 4.845564 2.229089 7.101152 5.762937 4.850953 4.873369 3.685795 2.968219 6.436684 4.431459 6.010339 3.097390 6.949482 2.228886 4.544775 4.515383 4.142971 3.471244 7.267431 1.098895 2.642357 4.386604 3.776645 4.585770 5.486535 3.183783 5.220436 4.742570 6.669977 5.793511 3.450507 7.333724 7.889093 5.209256 5.323447 3.514642 5.265244 4.944132 3.861643 5.163158 7.257943 8.318433 7.165618 1.794348 1.782780 0.000000 3.695052 2.826374 7.601567 4.540641 5.298828 5.326311 4.336562 2.870632 6.766540 4.240023 6.795609 2.753383 7.586157 2.229929 5.135502 5.617807 4.805179 3.537568 7.074503 2.807212 1.097821 3.954849 2.133544 3.482269 5.456523 4.481268 4.566376 4.556173 7.333120 6.981999 2.232201 8.240290 8.334293 6.121479 5.447751 4.944180 6.582024 5.940339 5.086304 5.667961 6.821369 8.178427 6.787969 3.223682 3.798150 2.530805 0.000000 6.398594 5.109603 0.991902 11.097711 2.877140 4.233610 5.467889 5.757313 2.032897 3.331775 4.441703 4.800559 3.305883 7.217945 6.780221 3.171828 8.045299 8.196777 2.549497 7.494510 7.856658 9.395096 9.108686 9.894564 4.492002 5.562621 3.589772 2.991711 5.345641 4.874982 5.399597 3.358775 3.828729 6.916824 6.930750 4.194105 3.439476 2.707862 8.244084 8.937848 2.408560 2.830089 3.599092 8.597608 7.219048 7.179747 7.458448 0.000000 4.510383 6.521634 9.874216 2.635771 7.357554 6.230573 4.907413 4.550062 8.573585 7.136921 7.127574 5.968769 8.525929 3.540227 4.011258 7.903779 2.754883 2.146577 8.849474 4.373965 3.953006 1.097225 3.493882 2.192268 6.149719 5.327401 7.197543 8.051339 6.942022 7.251566 6.082451 9.298723 8.963753 4.762744 4.008477 7.268437 8.362658 8.790641 3.390868 2.391097 9.162301 9.767783 8.090951 4.062257 4.722817 5.348731 5.050627 10.175481 0.000000 4.585661 5.288394 9.830476 2.645085 7.437501 7.129267 5.998411 4.606199 8.827318 6.401250 8.567060 4.975465 9.519857 3.543839 6.256333 7.933279 5.503538 3.987422 8.920234 4.336076 2.151222 3.496365 1.096079 2.203470 7.032009 6.318140 6.453420 6.839729 8.862570 8.817645 4.342491 10.289199 10.130880 7.309360 6.340012 7.254935 8.832033 8.360589 5.947919 5.987348 8.695903 9.996910 8.406610 4.164371 5.386266 4.455905 2.488567 9.709462 4.377220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26BrFO2</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="Br"
                                 id="a1"
                                 x3="0.81443"
                                 y3="-0.512028"
                                 z3="1.77556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.331936"
                                 y3="2.568938"
                                 z3="-0.85301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.131294"
                                 y3="0.799863"
                                 z3="0.035651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.818399"
                                 y3="-0.279781"
                                 z3="0.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.599045"
                                 y3="0.478869"
                                 z3="-0.192137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.804642"
                                 y3="-0.857082"
                                 z3="-0.334258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.402529"
                                 y3="-0.673452"
                                 z3="-0.950172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.446811"
                                 y3="0.33873"
                                 z3="-0.128826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.979035"
                                 y3="-0.071146"
                                 z3="0.368884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.795009"
                                 y3="1.417415"
                                 z3="0.739142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.803551"
                                 y3="-1.810444"
                                 z3="-1.037365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.332012"
                                 y3="1.621989"
                                 z3="0.30028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.190526"
                                 y3="-1.392017"
                                 z3="-0.447625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.888047"
                                 y3="0.572531"
                                 z3="-0.757618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.332078"
                                 y3="-2.017835"
                                 z3="-1.160061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.871695"
                                 y3="1.164188"
                                 z3="-1.560026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.771934"
                                 y3="-1.835951"
                                 z3="-1.706017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.562244"
                                 y3="-0.794912"
                                 z3="-0.936946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.996398"
                                 y3="-0.322461"
                                 z3="1.892697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.808697"
                                 y3="1.230723"
                                 z3="-2.196573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.715659"
                                 y3="1.536956"
                                 z3="0.074152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.830649"
                                 y3="-1.033778"
                                 z3="-0.486184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.98155"
                                 y3="1.275844"
                                 z3="0.500422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.632134"
                                 y3="-0.03382"
                                 z3="0.250132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.643756"
                                 y3="-1.253987"
                                 z3="0.689697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.529905"
                                 y3="-0.198766"
                                 z3="-1.946689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.763405"
                                 y3="1.006088"
                                 z3="1.764635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.252692"
                                 y3="2.424378"
                                 z3="0.802535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.574358"
                                 y3="-2.872397"
                                 z3="-0.841646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.779184"
                                 y3="-1.66757"
                                 z3="-2.13439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.230223"
                                 y3="2.157259"
                                 z3="1.083779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.93349"
                                 y3="-1.191734"
                                 z3="-1.237924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.610673"
                                 y3="-2.180117"
                                 z3="0.201664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.250695"
                                 y3="-2.636989"
                                 z3="-1.866537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.366783"
                                 y3="-2.561114"
                                 z3="-0.197507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.939684"
                                 y3="1.411534"
                                 z3="-2.091856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.502089"
                                 y3="0.535116"
                                 z3="-2.209978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.419992"
                                 y3="2.10905"
                                 z3="-1.406357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.708635"
                                 y3="-1.527826"
                                 z3="-2.771096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.30907"
                                 y3="-2.80107"
                                 z3="-1.68923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.894842"
                                 y3="0.618818"
                                 z3="2.46768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.960885"
                                 y3="-0.783701"
                                 z3="2.169171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.188182"
                                 y3="-1.002542"
                                 z3="2.216773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.819891"
                                 y3="1.20702"
                                 z3="-2.638266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.125782"
                                 y3="0.684568"
                                 z3="-2.868077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.467355"
                                 y3="2.273456"
                                 z3="-2.135227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.269022"
                                 y3="2.523891"
                                 z3="0.252153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.120726"
                                 y3="1.589577"
                                 z3="0.635742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.310806"
                                 y3="-2.006605"
                                 z3="-0.650374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.57035"
                                 y3="2.017478"
                                 z3="1.052404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H26BrFO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1152031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4327334 0.1373525 0.1356510</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= 19110 NPrTT= 95397 LenC2= 17155 LenP2D= 54786.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 293 RedAO= T EigKep= 5.69D-04 NBF= 293</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293</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= 283 283 283 283 284 MxSgAt= 50 MxSgA2= 50.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.58371706881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.01876202339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.564955045420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.36954468571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350782662321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.74960768158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.380062995872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.98627506767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236667386084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04186165163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055586583968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04652648304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004664831405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04802556913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001499086085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04820921442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183645298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04824994117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040726743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827021714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020275970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827077779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000560655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827084794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827086770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827087149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827087170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.04827087178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-1040.04827087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025863785082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.903183568086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.595333469784e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      280201 IEndB=      280201 NGot=   402653184 MDV=   402475766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475766 LenY=   402389476</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652387 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.16D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.30D+02 3.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.13D+00 5.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 9.66D-04 2.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.88D-08 2.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 9.55D-12 2.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 4.04D-15 4.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 691 with 153 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 229.71 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">290.935 -4.913 198.150 16.994 1.772 200.056</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.838 -36.954 356.296 83.237 -24.479 394.780</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">PT13496.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  8 01:12:52 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-24.26026 -18.76100 -18.73851 -10.00300 -9.99875 -9.97667 -9.96545 -9.96021 -9.93952 -9.93214 -9.93022 -9.92162 -9.91769 -9.91655 -9.91437 -9.91309 -9.91186 -9.90845 -9.90842 -9.90214 -9.89755 -9.89644 -9.88061 -1.07659 -0.93006 -0.92837 -0.82386 -0.79056 -0.75759 -0.74384 -0.71701 -0.71171 -0.69965 -0.67570 -0.66985 -0.65588 -0.63230 -0.61102 -0.59044 -0.58530 -0.57042 -0.55407 -0.53437 -0.51096 -0.50187 -0.48615 -0.47046 -0.45669 -0.45332 -0.44085 -0.43653 -0.42776 -0.41854 -0.41790 -0.41154 -0.40254 -0.39424 -0.38830 -0.38496 -0.37822 -0.37659 -0.37112 -0.36640 -0.35763 -0.35264 -0.34757 -0.34379 -0.34169 -0.33979 -0.32989 -0.32537 -0.32291 -0.32046 -0.31614 -0.31544 -0.30502 -0.30062 -0.29246 -0.29073 -0.28828 -0.28004 -0.27051 -0.26528 -0.25870 -0.25083 -0.23993 -0.23051 -0.22002 -0.18967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.09979 -0.08901 -0.04477 0.01183 0.02158 0.02755 0.03640 0.04657 0.05733 0.06669 0.07405 0.07569 0.08440 0.08713 0.09501 0.09763 0.10708 0.10861 0.10964 0.11301 0.11891 0.12241 0.12746 0.13049 0.13413 0.13499 0.13581 0.13842 0.14259 0.14845 0.15160 0.15821 0.16289 0.16358 0.16837 0.17632 0.18137 0.18345 0.18622 0.19057 0.19536 0.19886 0.20158 0.20582 0.21497 0.21702 0.22278 0.22677 0.22743 0.23512 0.23785 0.24818 0.25298 0.26024 0.26386 0.27286 0.28295 0.29119 0.29549 0.30150 0.30498 0.31383 0.31663 0.32495 0.32708 0.33405 0.34022 0.34196 0.34368 0.35255 0.35960 0.36419 0.36796 0.37168 0.38070 0.38180 0.38763 0.39291 0.39903 0.40631 0.41205 0.41833 0.42351 0.43045 0.43329 0.43874 0.44695 0.46017 0.46200 0.46878 0.47485 0.48073 0.48238 0.48696 0.49273 0.49639 0.50379 0.51172 0.52070 0.52976 0.53547 0.55245 0.56223 0.56807 0.57736 0.58568 0.59123 0.60599 0.62191 0.62883 0.63441 0.64408 0.65410 0.66810 0.67718 0.69785 0.71968 0.72928 0.75728 0.77661 0.78196 0.80417 0.82227 0.84237 0.84788 0.85982 0.87201 0.88844 0.89622 0.90459 0.91614 0.92294 0.94978 0.96045 0.96615 0.97109 0.98148 0.98300 0.98794 1.00118 1.01671 1.02117 1.03417 1.03764 1.05288 1.07220 1.07802 1.09104 1.09502 1.10938 1.11625 1.12213 1.12672 1.14445 1.16496 1.16565 1.18685 1.18991 1.19750 1.21982 1.22976 1.23818 1.24752 1.26858 1.27237 1.27933 1.29827 1.33675 1.34589 1.37327 1.39190 1.43969 1.45789 1.46518 1.51836 1.53370 1.61884 1.72028 1.79730 2.01152 7.57925 22.34225 22.45513 22.51901 22.53714 22.56370 22.56658 22.59989 22.60310 22.62048 22.63143 22.65787 22.66544 22.67255 22.68977 22.69514 22.71828 22.73628 22.74716 22.76329 22.77031 41.56868 41.57310 52.99718</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Br F O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.006623 -0.227304 -0.451905 -0.247256 0.359920 -0.142193 -0.131734 -0.281666 0.223763 -0.597064 -0.540017 -0.066563 -0.488479 0.108354 -0.459903 -0.776050 -0.647246 0.635563 -0.816033 -0.747588 -0.153587 -0.645898 -0.396350 0.186640 0.241882 0.244495 0.261843 0.234524 0.222820 0.222449 0.258876 0.248401 0.217814 0.235209 0.244942 0.228881 0.233545 0.221518 0.223683 0.245504 0.211362 0.247981 0.236659 0.243303 0.221976 0.267673 0.253540 0.325912 0.260681 0.253750</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">Br F O O 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">-0.006623 -0.227304 -0.125993 -0.247256 0.359920 0.099688 0.112761 -0.281666 0.223763 -0.100697 -0.094748 0.192314 -0.022264 0.108354 0.020247 -0.092106 -0.178060 0.635563 -0.120032 -0.014635 0.099952 -0.385217 -0.142600 0.186640</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">-1.91960372e+00 3.37995315e-02 -5.09985980e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90934786e+02 -4.91321420e+00 1.98150050e+02 1.69940166e+01 1.77175520e+00 2.00055994e+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">-8.5516 -0.0005 -0.0004 0.0002 2.7756 11.8099 38.5702 54.3858 70.5355</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">38.5608 54.3634 70.5043 82.0662 106.5629 124.1407 134.2997 162.9382 168.6069 186.0683 194.4636 200.2170 212.8121 218.8762 242.3201 252.6485 254.9423 266.7542 283.3949 296.0317 304.6871 313.5399 315.3137 327.4184 342.1467 364.4150 380.7750 394.9955 412.5109 426.2824 436.5007 467.3866 479.6454 486.6620 504.7621 520.3849 547.6210 557.3716 578.6259 617.4156 632.0769 663.8841 688.1480 693.8933 734.8544 756.6882 793.1929 796.6686 811.5587 823.6185 835.5040 854.1961 872.3647 900.4370 903.1810 913.7060 918.7893 932.9746 949.9744 952.2302 969.5242 974.2757 996.3650 998.4355 1002.7722 1018.8294 1032.0860 1041.7397 1067.6575 1073.3893 1090.7865 1097.7848 1105.3860 1118.3234 1128.2740 1138.8518 1152.6696 1160.8625 1169.3129 1184.3200 1199.8879 1200.3845 1218.4759 1232.6006 1245.7576 1248.4723 1272.7639 1278.9733 1282.8930 1283.9359 1290.8481 1299.9173 1310.3683 1318.7628 1323.2307 1328.2230 1347.6328 1352.5115 1358.6198 1360.3540 1381.2492 1392.7582 1395.4490 1406.5459 1444.9666 1455.6756 1462.8569 1468.7784 1469.1540 1470.8561 1476.0512 1477.0273 1484.2642 1486.8574 1494.0558 1558.0659 1617.7665 1666.1734 2952.8314 2959.2166 2970.8070 2974.0091 2989.8058 2995.5044 2999.9509 3004.8656 3007.9597 3018.9182 3046.4892 3052.0276 3055.5411 3061.0849 3061.4684 3062.5120 3082.6670 3085.3542 3094.8437 3095.4709 3109.9730 3111.8212 3129.4046 3137.7943 3152.8750 3540.7878</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">8.0232 5.9510 4.7284 3.6638 2.2686 4.6004 4.9036 5.0902 4.5294 3.8219 2.5201 2.4738 2.7701 1.8538 2.4118 3.0300 2.0741 1.3721 1.9787 2.4801 2.0597 2.8984 2.3071 3.4377 2.3630 3.8913 2.6010 2.7012 3.0207 3.1976 3.3439 3.9205 3.1213 3.3191 4.1751 4.0006 2.5588 3.3699 3.9018 4.2877 4.1537 4.2665 2.9678 3.5667 3.8313 4.3296 3.1209 1.8112 2.0735 1.8108 1.9922 2.5455 2.8523 1.8657 2.3451 1.8392 2.0793 2.0213 1.7934 2.1075 2.1305 2.2772 1.7119 2.7010 2.2573 1.8018 2.0976 1.8640 1.8635 2.0472 2.1326 1.8311 2.4028 2.2735 2.2598 2.0715 2.1045 2.0060 2.0051 1.9159 1.5149 1.7599 1.5028 1.4422 1.6772 1.4826 1.2827 1.4115 1.4478 1.7402 2.0825 1.4927 1.3303 1.6881 1.4594 1.4547 1.9451 1.4350 1.4666 1.5134 1.7809 1.2351 1.2458 1.1858 1.0828 1.0827 1.0655 1.0837 1.0611 1.0559 1.0614 1.0601 1.0608 1.0553 1.0787 8.6587 8.6192 7.4105 1.0784 1.0664 1.0540 1.0654 1.0616 1.0609 1.0604 1.0362 1.0371 1.0641 1.0935 1.0980 1.0998 1.0983 1.0989 1.0894 1.0992 1.1030 1.0977 1.0999 1.0998 1.0866 1.0919 1.0982 1.0980 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0070 0.0104 0.0138 0.0145 0.0152 0.0418 0.0521 0.0796 0.0759 0.0780 0.0562 0.0584 0.0739 0.0523 0.0834 0.1140 0.0794 0.0575 0.0936 0.1281 0.1127 0.1679 0.1351 0.2171 0.1630 0.3045 0.2222 0.2483 0.3029 0.3424 0.3754 0.5046 0.4231 0.4632 0.6267 0.6383 0.4521 0.6168 0.7697 0.9630 0.9777 1.1079 0.8280 1.0118 1.2190 1.4606 1.1569 0.6773 0.8046 0.7237 0.8194 1.0943 1.2789 0.8912 1.1271 0.9047 1.0342 1.0366 0.9536 1.1259 1.1799 1.2736 1.0013 1.5864 1.3374 1.1020 1.3165 1.1919 1.2515 1.3897 1.4950 1.3002 1.7298 1.6752 1.6949 1.5830 1.6475 1.5927 1.6153 1.5833 1.2851 1.4941 1.3146 1.2910 1.5336 1.3616 1.2243 1.3604 1.4039 1.6902 2.0445 1.4861 1.3458 1.7298 1.5055 1.5120 2.0813 1.5466 1.5950 1.6501 2.0018 1.4116 1.4293 1.3821 1.3320 1.3517 1.3435 1.3774 1.3494 1.3458 1.3625 1.3626 1.3769 1.3745 1.4187 12.3845 13.2907 12.1210 5.5398 5.5021 5.4809 5.5520 5.5913 5.6090 5.6225 5.5125 5.5284 5.7139 5.9797 6.0260 6.0500 6.0634 6.0684 6.0199 6.1544 6.1865 6.1947 6.2097 6.2674 6.1993 6.3004 6.3708 6.4308 7.8722</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">2.8536 1.5500 1.3468 0.5664 1.6765 0.4748 3.7986 3.6905 0.9097 0.1407 0.6053 4.7831 0.7804 1.5182 0.7386 11.3308 3.2446 90.4878 16.5661 16.8463 2.5611 2.3378 1.5846 5.4776 0.9174 9.8612 2.4120 0.9469 4.9901 2.4410 2.4052 6.3744 13.9768 11.0798 5.2300 0.5852 6.0599 2.7804 3.5258 1.0890 7.1419 4.5820 12.2536 6.3336 30.7407 3.8810 7.8074 16.9987 3.9734 21.2455 5.6947 3.3679 2.2446 32.4369 32.1042 18.1486 3.7363 18.1910 7.1275 8.9215 6.4417 11.7491 1.1542 7.6511 4.2831 4.5063 19.8304 1.0225 42.8536 14.3071 36.9154 16.5036 12.5851 28.5305 8.0764 28.6789 0.2490 4.2362 15.5300 10.2427 11.5777 0.6992 0.7329 14.3247 20.0671 3.2100 5.8779 35.7835 10.6868 3.5422 10.8509 13.8120 3.5870 10.7241 2.4995 2.3846 1.6536 2.1332 3.6620 0.2077 13.1287 30.8255 1.1733 26.6990 9.9804 17.6500 10.7529 10.9510 9.6763 11.2350 8.6503 3.6908 5.6203 6.0898 7.8114 194.8674 16.3749 123.8058 1.0172 18.8023 7.2121 19.3963 21.5271 30.9492 30.3551 19.7731 21.3612 30.4117 25.4575 9.9951 28.5126 7.4534 17.8865 31.4979 31.2162 35.6833 20.5321 29.6062 25.9885 7.0643 8.6682 5.1820 11.8531 4.4583</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">35 9 8 8 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</array>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1039.609652</scalar>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1039.682501</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.267</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.712</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.734</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.704</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.202</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.481</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.443</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.413</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.838</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.322</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.745</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.711</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.280</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.692</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.084084</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0491</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.9717 -145.6759 -149.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4998 -15.7053 8.5588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.5025 18.7933 14.7091 3.4998 -15.7053 8.5588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-185.4167 -10.3144 58.0416 5.4182 28.3634 15.6182 -4.5846 -3.5343 34.1539 -1.5770</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10293.4876 -1601.7281 -1424.7134 57.3278 -320.6196 -74.0620 -4.5515 63.6967 -48.9935 -1457.3506 -1566.6906 -504.4162 73.4005 -2.1818 -11.0536</array>
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                  <atom elementType="H"
                        id="a49"
                        x3="4.296215"
                        y3="-2.093717"
                        z3="0.243193"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.544918"
                        y3="2.230212"
                        z3="0.877099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1152031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26BrFO2/c1-17-8-6-13(23)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(22)20(15,17)21/h6,8,10,14-16,24H,4-5,7,9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,19,17,15,23,11,21,13,22,10,18,24,6,7,12,14,5,9,8,1,2,4,3/CRV:6.3,8.3,10.3,12.3,13.3,23.1/rA:50BrFOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s3s5;s5;s6;s2s8s10;s9s11;s8;s7;s5;s15;s14s17;s9;s14;s14;s18;s21;s4s22s23;s6;s7;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
