<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231780</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.89443"
                        y3="-6.09075"
                        z3="-0.78208"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-7.26753"
                        y3="1.95474"
                        z3="-0.6874"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.18889"
                        y3="0.62046"
                        z3="2.24681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.71874"
                        y3="-0.1826"
                        z3="0.29385"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.96874"
                        y3="0.18553"
                        z3="-0.48501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.36897"
                        y3="0.87457"
                        z3="0.01656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.29069"
                        y3="-1.60732"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99867"
                        y3="0.96549"
                        z3="0.15077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1502"
                        y3="1.32316"
                        z3="-0.59924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11199"
                        y3="-0.19723"
                        z3="-1.79978"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.44143"
                        y3="0.85517"
                        z3="1.08602"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04237"
                        y3="-2.6524"
                        z3="0.56972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81177"
                        y3="-1.91775"
                        z3="-0.80523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.90977"
                        y3="1.3983"
                        z3="1.51316"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2669"
                        y3="0.90329"
                        z3="-1.9624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.27116"
                        y3="0.16141"
                        z3="-2.54385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.18058"
                        y3="2.10192"
                        z3="0.01994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.84181"
                        y3="1.14165"
                        z3="0.63371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.90934"
                        y3="2.14423"
                        z3="2.08375"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.6959"
                        y3="-3.98457"
                        z3="0.33997"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.16981"
                        y3="-3.24971"
                        z3="-1.04061"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.06239"
                        y3="2.50276"
                        z3="1.32634"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.4113"
                        y3="-4.26832"
                        z3="-0.46454"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.11752"
                        y3="2.13732"
                        z3="-0.3130"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.88911"
                        y3="0.4007"
                        z3="1.20067"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.43589"
                        y3="2.38603"
                        z3="-0.70504"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.21005"
                        y3="0.63541"
                        z3="0.80731"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.46525"
                        y3="1.62616"
                        z3="-0.14288"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.94364"
                        y3="-0.13135"
                        z3="1.40422"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.79002"
                        y3="0.73994"
                        z3="-0.99925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.09761"
                        y3="1.88607"
                        z3="0.00787"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.34282"
                        y3="-0.79089"
                        z3="-2.29483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.90797"
                        y3="-2.4232"
                        z3="1.19293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.40496"
                        y3="-1.12378"
                        z3="-1.25938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.02631"
                        y3="1.11751"
                        z3="2.09439"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.15789"
                        y3="1.18318"
                        z3="-2.52218"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.34829"
                        y3="-0.16709"
                        z3="-3.57966"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.05766"
                        y3="2.36691"
                        z3="-0.56891"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.83952"
                        y3="2.47205"
                        z3="3.12012"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.28448"
                        y3="-4.78813"
                        z3="0.78524"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.03217"
                        y3="-3.4794"
                        z3="-1.66781"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.84103"
                        y3="3.09522"
                        z3="1.80436"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.31035"
                        y3="2.73172"
                        z3="-0.74241"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.66774"
                        y3="-0.3578"
                        z3="1.95729"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.65146"
                        y3="3.16442"
                        z3="-1.43869"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.02312"
                        y3="0.0535"
                        z3="1.24526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C25H18Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.0748999999997</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/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/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-7897.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=000231780.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000231780</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">23 28 11 5 6 7 29 8 10 11 30 31 12 13 9 14 15 17 16 32 18 20 33 21 34 19 35 16 36 37 22 38 24 25 22 39 23 40 23 41 42 26 43 27 44 28 45 28 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.9119 1.9112 1.2109 1.5181 1.542 1.516 1.1341 1.4399 1.3768 1.5147 1.1078 1.114 1.407 1.4011 1.42 1.4322 1.4311 1.4323 1.4233 1.0905 1.4992 1.3955 1.091 1.3992 1.0902 1.3715 1.0942 1.3711 1.0888 1.0894 1.3716 1.0891 1.4013 1.4026 1.4254 1.0892 1.3977 1.0911 1.3946 1.0908 1.0889 1.3977 1.0905 1.3981 1.094 1.3975 1.0912 1.3963 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 6 6 7 4 4 8 4 4 4 11 11 30 4 4 12 5 5 9 8 8 15 5 5 16 3 3 6 7 7 20 7 7 21 8 8 19 9 9 16 10 10 15 9 9 22 11 11 24 14 14 22 12 12 23 13 13 23 17 17 19 1 1 20 18 18 26 18 18 27 24 24 28 25 25 28 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 29 7 29 29 8 10 10 11 30 31 30 31 31 12 13 13 9 14 14 15 17 17 16 32 32 6 18 18 20 33 33 21 34 34 19 35 35 16 36 36 15 37 37 22 38 38 24 25 25 22 39 39 23 40 40 23 41 41 19 42 42 20 21 21 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">108.803 111.1951 109.1518 114.236 106.5579 106.6827 119.5893 120.5424 119.8553 111.3278 110.4679 109.1767 112.133 108.2822 105.2119 117.9975 122.7751 119.2273 118.8987 122.6359 118.4654 119.6906 119.4712 120.8381 120.9227 120.762 118.3133 122.1177 121.4023 116.48 120.6607 119.8941 119.4447 120.6086 120.446 118.9454 120.9868 118.5466 120.4662 120.2286 118.751 121.0204 120.4033 118.6028 120.9938 120.5736 118.5472 120.8792 121.5591 118.3303 120.1011 120.3505 120.8506 118.7989 119.027 120.1285 120.8445 119.1207 119.967 120.9123 120.1523 121.0309 118.8167 119.2929 119.3523 121.3548 120.1 120.5091 119.3877 120.2025 119.6527 120.1436 119.0241 120.1236 120.8523 118.8995 120.0915 121.0079 119.1113 119.225 121.6636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">6 6 7 7 29 29 5 5 5 7 7 7 29 29 29 5 5 6 6 29 29 4 4 10 10 4 4 8 8 4 4 30 30 31 31 4 4 13 13 4 4 12 12 5 5 14 14 5 5 9 9 8 8 17 17 8 8 15 15 5 5 32 32 3 3 6 6 7 7 33 33 7 7 34 34 8 8 35 35 9 9 36 36 9 9 38 38 11 11 25 25 11 11 24 24 14 14 39 39 12 12 40 40 13 13 41 41 18 18 43 43 18 18 44 44 24 24 45 45 25 25 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 16 16 16 16 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">8 10 8 10 8 10 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 9 14 9 14 16 32 16 32 3 18 3 18 3 18 20 33 20 33 21 34 21 34 15 17 15 17 19 35 19 35 16 36 16 36 22 38 22 38 15 37 15 37 24 25 24 25 23 40 23 40 23 41 23 41 22 39 22 39 10 37 10 37 19 42 19 42 26 43 26 43 27 44 27 44 17 42 17 42 1 21 1 21 1 20 1 20 28 45 28 45 28 46 28 46 2 27 2 27 2 26 2 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">93.7228 -84.9665 -139.6124 41.6984 -22.1859 159.1249 -160.4785 74.2506 -40.9845 74.6231 -50.6477 -165.8828 -42.9112 -168.1821 76.5828 74.3256 -105.5669 -162.0544 18.0531 -44.5917 135.5159 -178.8123 1.1428 -0.1139 179.8412 179.0092 -1.5248 0.3234 179.7894 35.0643 -144.879 159.4012 -20.5421 -84.9602 95.0965 179.8518 -0.4159 -0.2518 179.4805 -179.747 0.206 0.3618 -179.6853 -0.1129 179.8296 179.9301 -0.1273 -179.7808 0.4675 0.1745 -179.5773 0.1325 -179.7911 -179.8092 0.2672 -0.0193 179.9401 179.9226 -0.1181 -0.3068 179.6013 -179.7856 0.1225 139.5792 -39.2947 -40.477 140.649 0.0067 -179.9582 -179.7267 0.3083 -0.2246 179.787 179.8218 -0.1666 -0.0736 -179.9884 179.6734 -0.2414 0.0732 -179.8326 179.9951 0.0892 0.1236 -179.9814 -179.8348 0.0602 -179.4911 -0.1528 -0.6368 178.7014 -179.9876 0.4012 1.1215 -178.4897 -0.078 -179.9753 179.8385 -0.0587 -179.9043 0.1346 0.0604 -179.9007 -179.9878 -0.0268 0.0005 179.9615 -0.2068 179.7115 -179.5524 0.3659 -0.7463 179.6259 178.863 -0.7648 -179.5205 0.5852 0.5618 -179.3325 179.9971 -0.1087 -0.3786 179.5156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20503 NPrTT= 103897 LenC2= 17629 LenP2D= 54312.</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= 318 RedAO= T EigKep= 3.61D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 27 out of a maximum of 263</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00081 0.00124 0.00351 0.00507 0.00759 0.01447 0.01576 0.01680 0.01692 0.01724 0.01820 0.01934 0.01962 0.01989 0.02012 0.02031 0.02060 0.02074 0.02082 0.02086 0.02098 0.02102 0.02108 0.02113 0.02122 0.02127 0.02129 0.02131 0.02135 0.02139 0.02146 0.02150 0.02168 0.02218 0.02261 0.02271 0.02433 0.02597 0.03514 0.04248 0.04939 0.05311 0.05498 0.06484 0.09647 0.12614 0.13325 0.15757 0.15911 0.15971 0.15986 0.15998 0.16000 0.16000 0.16002 0.16006 0.16015 0.16036 0.16055 0.16115 0.16142 0.17698 0.17971 0.19007 0.19976 0.21519 0.21971 0.22000 0.22006 0.22076 0.22234 0.22753 0.22967 0.23133 0.23787 0.24052 0.24464 0.24749 0.24965 0.24999 0.25003 0.25143 0.26883 0.27911 0.28851 0.29818 0.31011 0.31657 0.32021 0.32668 0.32923 0.33242 0.34322 0.34401 0.34467 0.34630 0.34682 0.34694 0.34722 0.34747 0.34885 0.34902 0.34919 0.34935 0.34949 0.34993 0.35270 0.36848 0.38065 0.38680 0.39483 0.40184 0.41148 0.41627 0.41663 0.41817 0.42212 0.42291 0.42708 0.44065 0.45437 0.45760 0.45958 0.46044 0.46203 0.46230 0.47683 0.48695 0.49300 0.49973 0.50237 0.88917</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.47702623D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00164434 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000040 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000040 0.000009 0.005927 0.001644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.111149e-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">23 28 11 5 6 7 29 8 10 11 30 31 12 13 9 14 15 17 16 32 18 20 33 21 34 19 35 16 36 37 22 38 24 25 22 39 23 40 23 41 42 26 43 27 44 28 45 28 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.9665 1.9585 1.2666 1.5405 1.5537 1.5329 1.1065 1.4505 1.4006 1.5336 1.1044 1.1098 1.4184 1.4164 1.4523 1.4381 1.4338 1.4345 1.4289 1.0948 1.5021 1.411 1.0963 1.4148 1.0954 1.3974 1.0949 1.3935 1.0965 1.0954 1.3955 1.0968 1.4207 1.4217 1.4296 1.0956 1.4102 1.0937 1.4076 1.0938 1.0954 1.4109 1.0945 1.4075 1.0949 1.4111 1.0935 1.413 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 6 6 7 4 4 8 4 4 4 11 11 30 4 4 12 5 5 9 8 8 15 5 5 16 3 3 6 7 7 20 7 7 21 8 8 19 9 9 16 10 10 15 9 9 22 11 11 24 14 14 22 12 12 23 13 13 23 17 17 19 1 1 20 18 18 26 18 18 27 24 24 28 25 25 28 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 29 7 29 29 8 10 10 11 30 31 30 31 31 12 13 13 9 14 14 15 17 17 16 32 32 6 18 18 20 33 33 21 34 34 19 35 35 16 36 36 15 37 37 22 38 38 24 25 25 22 39 39 23 40 40 23 41 41 19 42 42 20 21 21 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.4904 113.1344 108.5879 113.4689 106.0656 105.6745 119.9349 121.0626 118.9692 112.8136 110.8827 109.0411 111.0931 107.2485 105.4036 118.5043 123.5943 117.8841 119.0978 123.0679 117.8339 119.6901 119.5221 120.7876 121.7481 119.3574 118.8884 120.4916 120.2782 119.1998 121.7278 119.3336 118.938 121.4604 120.6722 117.8667 121.3438 119.9212 118.7297 120.2401 118.9658 120.7932 120.2529 119.3545 120.3923 121.0769 118.5341 120.3888 122.8908 118.2449 118.8598 120.5118 119.858 119.6296 118.7684 120.582 120.6486 118.9653 120.4468 120.588 119.7109 120.4629 119.8258 119.383 119.4231 121.1934 120.8111 120.7001 118.4838 121.0478 118.2372 120.715 118.9198 120.6124 120.4678 118.7799 120.7145 120.5056 119.1736 119.2473 121.5791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">6 6 7 7 29 29 5 5 5 7 7 7 29 29 29 5 5 6 6 29 29 4 4 10 10 4 4 8 8 4 4 30 30 31 31 4 4 13 13 4 4 12 12 5 5 14 14 5 5 9 9 8 8 17 17 8 8 15 15 5 5 32 32 3 3 6 6 7 7 33 33 7 7 34 34 8 8 35 35 9 9 36 36 9 9 38 38 11 11 25 25 11 11 24 24 14 14 39 39 12 12 40 40 13 13 41 41 18 18 43 43 18 18 44 44 24 24 45 45 25 25 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 16 16 16 16 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">8 10 8 10 8 10 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 9 14 9 14 16 32 16 32 3 18 3 18 3 18 20 33 20 33 21 34 21 34 15 17 15 17 19 35 19 35 16 36 16 36 22 38 22 38 15 37 15 37 24 25 24 25 23 40 23 40 23 41 23 41 22 39 22 39 10 37 10 37 19 42 19 42 26 43 26 43 27 44 27 44 17 42 17 42 1 21 1 21 1 20 1 20 28 45 28 45 28 46 28 46 2 27 2 27 2 26 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">77.6979 -100.1785 -154.668 27.4556 -37.6899 144.4337 -162.3267 72.3382 -43.283 70.2267 -55.1084 -170.7296 -45.3387 -170.6738 73.705 83.836 -94.6169 -150.6402 30.9069 -34.8435 146.7036 -177.4964 2.7223 0.4244 -179.3569 177.5015 -3.4062 -0.3951 178.6973 18.9311 -163.0655 144.152 -37.8445 -101.1485 76.855 -178.4564 1.8019 0.0856 -179.6561 178.5467 -1.7627 0.0849 179.7754 -0.1189 -179.9497 179.6739 -0.1569 179.8848 0.7341 0.1008 -179.0498 -0.2306 -179.8975 179.5981 -0.0688 0.0111 179.8628 -179.8179 0.0339 0.0458 179.849 -179.0507 0.7525 172.1705 -7.0486 -5.8373 174.9436 -0.0709 -179.7187 179.6719 0.024 -0.2652 179.7342 -179.9642 0.0353 0.1023 -179.6157 179.2628 -0.4551 0.2724 -179.5287 179.9332 0.132 0.1937 179.9514 -179.6553 0.1024 -179.2005 -0.0183 0.0139 179.1962 179.6633 -0.3687 0.4121 -179.6199 -0.2519 179.9888 179.4667 -0.2926 -179.8652 -0.1162 -0.2176 179.5314 -179.9705 0.2807 0.0301 -179.7188 -0.4093 179.6116 -179.6093 0.4116 -0.4268 179.5912 179.606 -0.376 -179.6522 0.3969 0.3269 -179.624 -179.9338 0.0171 0.0483</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.894434"
                                 y3="-6.09075"
                                 z3="-0.782081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.267526"
                                 y3="1.954736"
                                 z3="-0.687404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.188893"
                                 y3="0.620458"
                                 z3="2.246808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.718741"
                                 y3="-0.182597"
                                 z3="0.293852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.968741"
                                 y3="0.185534"
                                 z3="-0.485005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.36897"
                                 y3="0.87457"
                                 z3="0.016556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.290692"
                                 y3="-1.607317"
                                 z3="0.001816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.998671"
                                 y3="0.965486"
                                 z3="0.150773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.150198"
                                 y3="1.323159"
                                 z3="-0.599241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.111988"
                                 y3="-0.197227"
                                 z3="-1.799784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.441426"
                                 y3="0.855173"
                                 z3="1.086023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.04237"
                                 y3="-2.652398"
                                 z3="0.56972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.811766"
                                 y3="-1.917753"
                                 z3="-0.805231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.909768"
                                 y3="1.398302"
                                 z3="1.513161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.266898"
                                 y3="0.903289"
                                 z3="-1.962404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.271155"
                                 y3="0.161405"
                                 z3="-2.543849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.180579"
                                 y3="2.10192"
                                 z3="0.019935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.841806"
                                 y3="1.14165"
                                 z3="0.633711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.909343"
                                 y3="2.144226"
                                 z3="2.083749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.695901"
                                 y3="-3.984566"
                                 z3="0.339972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.169813"
                                 y3="-3.249709"
                                 z3="-1.040612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.062393"
                                 y3="2.502764"
                                 z3="1.326335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.411301"
                                 y3="-4.268324"
                                 z3="-0.464536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.117523"
                                 y3="2.137317"
                                 z3="-0.312999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.889108"
                                 y3="0.400695"
                                 z3="1.200673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.43589"
                                 y3="2.386026"
                                 z3="-0.705036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.210049"
                                 y3="0.635408"
                                 z3="0.807314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.465255"
                                 y3="1.626155"
                                 z3="-0.142883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.943643"
                                 y3="-0.131345"
                                 z3="1.404216">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.790018"
                                 y3="0.739939"
                                 z3="-0.999248">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.097614"
                                 y3="1.886069"
                                 z3="0.007867">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.342815"
                                 y3="-0.790892"
                                 z3="-2.29483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.907969"
                                 y3="-2.4232"
                                 z3="1.192932">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.40496"
                                 y3="-1.123784"
                                 z3="-1.259377">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.026314"
                                 y3="1.117508"
                                 z3="2.094393">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.157893"
                                 y3="1.183175"
                                 z3="-2.522179">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.348292"
                                 y3="-0.167091"
                                 z3="-3.579655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.057664"
                                 y3="2.366907"
                                 z3="-0.568908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.839523"
                                 y3="2.472049"
                                 z3="3.120117">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.284479"
                                 y3="-4.788126"
                                 z3="0.785244">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.032169"
                                 y3="-3.479402"
                                 z3="-1.667813">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.841026"
                                 y3="3.095219"
                                 z3="1.80436">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.310347"
                                 y3="2.731718"
                                 z3="-0.742411">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.667737"
                                 y3="-0.357802"
                                 z3="1.957286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.65146"
                                 y3="3.164419"
                                 z3="-1.438686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.023117"
                                 y3="0.053504"
                                 z3="1.245259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C25H18Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.0748999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="318">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="318">1.21255 0.78821 1.34146 0.97982 1.35128 0.51752 0.19642 0.53603 0.02483 0.01194 0.02307 1.21347 0.79015 0.98452 1.35555 1.32992 0.19832 0.52745 0.50905 0.01066 0.02238 0.02081 1.13245 0.85919 0.97460 0.84747 1.32698 0.96941 1.10694 0.41568 0.32826 0.19896 1.17422 0.81386 0.70971 0.72823 0.86797 0.85962 0.92961 0.06324 0.02700 0.19768 1.17435 0.81372 0.75248 0.39020 0.87264 0.81292 0.91498 -0.14791 0.11446 -0.13392 1.17423 0.81399 0.72018 0.70237 0.88555 0.90322 0.90492 0.12495 0.22171 0.18453 1.17436 0.81379 0.75349 0.41219 0.87067 0.90915 0.81889 -0.15392 -0.15508 0.03767 1.17430 0.81369 0.74991 0.48194 0.89250 0.82444 0.91172 -0.06165 0.14035 -0.04776 1.17432 0.81376 0.75532 0.43564 0.89334 0.81594 0.91394 -0.18488 0.10638 -0.12228 1.17432 0.81395 0.74965 0.55708 0.89820 0.82278 0.91902 0.18273 0.21897 0.08590 1.17454 0.81369 0.79162 0.33660 0.93814 0.67974 0.87995 0.07348 0.16749 0.04235 1.17435 0.81397 0.75298 0.54765 0.88247 0.92171 0.82659 0.21427 0.03704 0.23147 1.17433 0.81396 0.74970 0.55310 0.87913 0.93215 0.82783 0.15534 0.10337 0.21711 1.17433 0.81394 0.75144 0.54086 0.91323 0.81450 0.90747 0.16378 0.19651 0.10106 1.17434 0.81396 0.75194 0.55936 0.91160 0.81488 0.90569 0.20319 0.22792 0.11797 1.17436 0.81408 0.75269 0.52458 0.88944 0.80947 0.92888 0.01377 0.18136 0.16523 1.17435 0.81395 0.75310 0.54512 0.89633 0.80644 0.92615 0.16891 0.20034 0.15560 1.17432 0.81386 0.75600 0.42880 0.91466 0.85946 0.85163 -0.09407 -0.04170 -0.00009 1.17437 0.81406 0.75278 0.53420 0.88532 0.80981 0.92917 0.03071 0.18642 0.17067 1.17436 0.81403 0.75431 0.52157 0.86511 0.94490 0.82037 0.07624 0.07361 0.14443 1.17435 0.81402 0.75289 0.52215 0.88512 0.91481 0.83183 0.18141 -0.06057 0.19427 1.17438 0.81411 0.75406 0.52642 0.89346 0.81307 0.91772 0.12293 0.21391 0.01251 1.17446 0.81399 0.74663 0.67190 0.90048 0.79210 0.86876 0.12688 -0.04084 0.19178 1.17436 0.81399 0.75415 0.54519 0.93656 0.86108 0.83080 0.10817 0.16512 0.16826 1.17438 0.81395 0.75588 0.55279 0.91435 0.86286 0.84056 0.03524 0.21085 0.20697 1.17436 0.81403 0.75369 0.51694 0.90988 0.86746 0.85306 -0.07561 0.17880 0.19961 1.17436 0.81404 0.75496 0.51783 0.94290 0.85038 0.83646 0.07833 0.10767 0.10572 1.17448 0.81397 0.75044 0.65823 0.79976 0.88650 0.86797 -0.03403 0.14913 0.16047 0.50106 0.25932 0.51257 0.23906 0.50340 0.22189 0.51885 0.22542 0.51700 0.23143 0.51947 0.24297 0.51830 0.23582 0.51917 0.23708 0.51920 0.25020 0.51919 0.23791 0.51879 0.24635 0.51428 0.23503 0.51468 0.23415 0.51909 0.24757 0.51789 0.22613 0.51134 0.21693 0.51346 0.22931 0.51296 0.22808</matrix>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1189</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8535 2.4032 -4.7248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5039 -7.3258 1.8219 4.8535 2.4032 -4.7248</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">321.8625 177.5556 24.7648 99.0002 48.3710 20.1099 102.9424 41.2032 29.0478 16.2237</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.716529"
                                 y3="-6.456799"
                                 z3="-1.242861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.0842"
                                 y3="3.112108"
                                 z3="-0.050268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a3"
                                 x3="-1.346225"
                                 y3="-0.217748"
                                 z3="2.098918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.768527"
                                 y3="-0.48019"
                                 z3="0.237283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.052076"
                                 y3="-0.012312"
                                 z3="-0.47448">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.35758"
                                 y3="0.567409"
                                 z3="0.017131">
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.017993"
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                                 z3="-0.586877">
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                                 y3="0.419156"
                                 z3="1.016582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.961394"
                                 y3="-2.990894"
                                 z3="0.547355">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.574885"
                                 y3="-2.209831"
                                 z3="-1.163465">
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                           <atom elementType="C"
                                 id="a14"
                                 x3="2.592155"
                                 y3="1.605644"
                                 z3="1.406771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.380985"
                                 y3="0.920659"
                                 z3="-1.864128">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.577209"
                                 y3="-0.073502"
                                 z3="-2.418646">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.87845"
                                 y3="2.502178"
                                 z3="-0.001217">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.828369"
                                 y3="1.076981"
                                 z3="0.718272">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.414446"
                                 y3="2.595043"
                                 z3="1.952469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.65674"
                                 y3="-4.332229"
                                 z3="0.232843">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-0.899784"
                                 y3="-3.54628"
                                 z3="-1.495086">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.568448"
                                 y3="3.052306"
                                 z3="1.24325">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.275551"
                                 y3="-4.594041"
                                 z3="-0.792335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-3.026571"
                                 y3="1.936927"
                                 z3="-0.395094">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.91576"
                                 y3="0.836989"
                                 z3="1.602097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.278793"
                                 y3="2.54528"
                                 z3="-0.624483">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.173743"
                                 y3="1.428843"
                                 z3="1.382727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.339981"
                                 y3="2.279721"
                                 z3="0.266908">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.957611"
                                 y3="-0.502015"
                                 z3="1.327255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.726536"
                                 y3="0.536003"
                                 z3="-1.023317">
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                              </property>
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                                 y3="1.585397"
                                 z3="0.149806">
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                              </property>
                           </atom>
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                                 x3="1.811552"
                                 y3="-1.327598"
                                 z3="-2.170332">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.78411"
                                 z3="1.34752">
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                              </property>
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                                 id="a34"
                                 x3="-1.071701"
                                 y3="-1.408608"
                                 z3="-1.72128">
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                              </property>
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                                 z3="1.980479">
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                                 y3="1.28032"
                                 z3="-2.390991">
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                              </property>
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                                 id="a37"
                                 x3="3.828603"
                                 y3="-0.511337"
                                 z3="-3.390792">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="5.764183"
                                 y3="2.840689"
                                 z3="-0.55237">
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                              </property>
                           </atom>
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                                 id="a39"
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                                 y3="3.021606"
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                              </property>
                           </atom>
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                           </atom>
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                                 z3="-1.087239">
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                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
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                           <bond atomRefs2="a4 a7" order="S"/>
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                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C25H18Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.0748999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 11.555670 0.000000 7.105615 6.973614 0.000000 6.333725 8.640174 2.829618 0.000000 7.055990 9.665066 4.267673 1.540459 0.000000 7.145343 7.192179 2.434693 1.553721 2.526698 0.000000 4.802315 8.976245 3.281719 1.532909 2.564829 2.580872 0.000000 8.406351 10.181509 4.823396 2.589820 1.450538 3.268678 3.871373 0.000000 9.287349 11.269803 6.267260 3.916161 2.502469 4.546663 5.037753 1.452349 0.000000 6.717783 10.314546 5.372790 2.561466 1.400581 3.455809 2.938615 2.456349 2.835526 0.000000 7.281178 6.280686 1.266632 2.571747 3.886812 1.533631 3.200291 4.518744 5.889338 4.883482 0.000000 4.246504 10.116094 3.927186 2.537119 3.332519 3.831755 1.418416 4.463472 5.557120 3.647322 4.238276 0.000000 4.250071 8.481357 3.899552 2.599713 3.493525 3.025573 1.416358 4.899367 5.950687 3.475207 3.541343 2.428398 0.000000 9.108838 9.900719 4.394844 3.007329 2.539404 3.421983 4.442286 1.438096 2.475446 3.794208 4.289359 4.952387 5.585168 0.000000 8.988744 11.812832 7.057098 4.407739 2.867991 5.110570 5.212099 2.495557 1.433769 2.447474 6.577948 5.727923 5.903520 3.790502 0.000000 7.782361 11.376421 6.683516 3.886907 2.471751 4.671867 4.350499 2.855531 2.451544 1.428916 6.159281 4.914349 4.835211 4.292281 1.393521 0.000000 10.635259 11.978288 7.110213 5.083588 3.812483 5.582085 6.317615 2.494081 1.434526 4.270014 6.797367 6.768906 7.300186 2.830786 2.493815 3.764481 0.000000 8.066211 4.779591 2.404009 3.948898 5.140813 2.618408 4.448567 5.737423 7.017364 6.006428 1.502102 5.562295 4.407069 5.489589 7.659505 7.224631 7.870445 0.000000 10.450403 10.700461 5.531475 4.404522 3.813716 4.699469 5.831270 2.472190 2.844577 4.927865 5.465679 6.260551 6.979299 1.397447 4.278338 5.123892 2.443117 6.542208 0.000000 2.928714 10.743391 4.941969 3.853663 4.594447 5.008176 2.471397 5.794019 6.785961 4.619946 5.281140 1.410997 2.823322 6.354705 6.772010 5.804850 8.036587 6.452997 7.651741 0.000000 2.927170 9.201556 4.918872 3.896828 4.716359 4.416245 2.469685 6.142625 7.118780 4.486797 4.733619 2.818510 1.414789 6.867076 6.926489 5.740785 8.497263 5.476581 8.259180 2.454836 0.000000 11.159517 11.724375 6.812399 5.284875 4.321413 5.651888 6.652386 2.871348 2.464145 5.126180 6.629373 7.072155 7.741850 2.454650 3.772912 4.915558 1.395507 7.674009 1.429616 8.417466 8.996743 0.000000 1.966546 10.309855 5.353283 4.367377 5.148895 5.225183 2.835770 6.502547 7.465814 4.959744 5.470967 2.427938 2.431419 7.176064 7.296848 6.158240 8.806016 6.399946 8.534223 1.410213 1.407598 9.277638 0.000000 8.746979 4.238432 3.699498 4.543691 5.440450 3.028039 5.127592 5.998375 7.098123 6.124934 2.567569 6.409016 4.878192 5.909869 7.619892 7.193504 7.934986 1.420695 6.887007 7.298178 5.983207 7.849367 7.097849 0.000000 8.457435 4.236212 2.821668 5.053734 6.375622 3.904541 5.368683 6.954748 8.290712 7.283383 2.509719 6.289022 5.300273 6.556061 8.992091 8.552190 9.092942 1.421676 7.546220 7.035867 6.156436 8.776001 6.962795 2.447304 0.000000 9.701008 2.919131 4.863249 5.947398 6.829618 4.438417 6.445990 7.356366 8.400653 7.452572 3.856467 7.712456 6.051489 7.226259 8.897633 8.473122 9.178529 2.462239 8.113512 8.508502 7.020167 9.056444 8.186821 1.410947 2.829790 0.000000 9.431003 2.921763 4.227776 6.345630 7.598593 5.079601 6.636071 8.159688 9.436266 8.433891 3.816646 7.607353 6.393163 7.767948 10.104116 9.658501 10.203624 2.462943 8.685714 8.276878 7.162428 9.877519 8.062153 2.833575 1.407457 2.465007 0.000000 9.999125 1.958512 5.054077 6.703122 7.774675 5.274345 7.081806 8.315542 9.466682 8.489145 4.322299 8.219814 6.701357 8.041918 10.044180 9.605526 10.224368 2.821082 8.920792 8.926348 7.534073 9.986346 8.603433 2.430559 2.427470 1.411105 1.413040 0.000000 6.698335 8.923574 2.446207 1.106467 2.164235 2.142387 2.119094 2.728044 4.147325 3.380646 2.653441 2.608213 3.386571 2.668386 4.891668 4.591045 5.114977 4.147015 4.002337 3.994847 4.547865 5.067386 4.770538 4.978818 5.061444 6.365156 6.428436 6.965777 0.000000 6.996255 6.928422 3.271163 2.203854 2.884884 1.104376 2.815068 3.813900 4.893694 3.394683 2.188777 4.213682 2.753588 4.250078 5.190539 4.565157 6.027138 2.782713 5.499334 5.214506 4.113103 6.285377 5.155007 2.765396 4.141804 4.100584 5.134575 5.097951 3.072298 0.000000 8.199122 7.312114 3.006490 2.184198 2.625838 1.109772 3.517278 2.870847 4.059242 3.679525 2.143117 4.680371 4.066516 2.823501 4.809838 4.657449 4.903329 2.991185 3.936338 5.947821 5.474356 4.861881 6.260060 3.157824 4.302024 4.514462 5.383132 5.449618 2.557790 1.761341 0.000000 5.793109 10.165631 5.424926 2.757283 2.159570 3.616791 2.564026 3.451261 3.930037 1.094815 4.924340 3.297748 2.736275 4.691366 3.427886 2.179899 5.364522 5.971172 5.912179 4.017045 3.567892 6.199724 4.113943 6.100494 7.191576 7.381134 8.307620 8.372413 3.693767 3.351200 4.113717 0.000000 5.094127 10.656448 4.039682 2.715608 3.337625 4.142609 2.176534 4.168942 5.252798 3.875660 4.534950 1.096284 3.424461 4.483572 5.596985 5.012427 6.323232 5.970305 5.683636 2.165567 3.914751 6.512146 3.418419 6.891483 6.671471 8.235196 8.046556 8.724325 2.394295 4.737460 4.810836 3.809669 0.000000 5.083234 7.705797 4.010914 2.843302 3.641721 2.727029 2.188364 4.990047 5.994504 3.597832 3.321127 3.432755 1.095419 5.682804 5.931077 4.886838 7.325104 3.900699 7.046358 3.918375 2.156469 7.778141 3.412298 4.095472 4.916932 5.207844 5.874755 5.981210 3.772742 2.094709 3.708739 2.919136 4.346338 0.000000 8.718932 9.224145 3.411942 2.647086 2.788497 2.945150 4.056038 2.199459 3.474930 4.175946 3.479881 4.558038 5.221305 1.094865 4.687038 4.959064 3.925268 4.726765 2.149995 5.963091 6.491455 3.438559 6.786068 5.352196 5.667617 6.665905 6.924184 7.337627 2.036355 3.944388 2.490647 4.896603 4.101924 5.355243 0.000000 9.851577 12.709463 8.137277 5.504172 3.964483 6.165122 6.276725 3.483905 2.186489 3.448248 7.640544 6.742816 6.919803 4.659916 1.096501 2.169956 2.712837 8.679756 4.903846 7.726153 7.886685 4.104118 8.237007 8.561231 10.028527 9.795613 11.108274 10.986120 5.968512 6.198133 5.803534 4.339392 6.587288 6.923282 5.631437 0.000000 7.785907 11.974043 7.549964 4.746363 3.451079 5.504703 4.956789 3.950742 3.449015 2.185498 6.986105 5.466085 5.218867 5.387673 2.164819 1.095430 4.655391 7.982633 6.194478 6.147411 5.929774 5.892476 6.345434 7.871570 9.312469 9.095342 10.372706 10.258250 5.522920 5.239384 5.577158 2.494854 5.676827 5.254078 6.037633 2.509066 0.000000 11.354281 12.861054 8.181764 6.050486 4.682459 6.555007 7.208159 3.480187 2.182624 4.894257 7.826784 7.634366 8.128037 3.927510 2.705635 4.093697 1.096760 8.863247 3.443229 8.840435 9.278499 2.167675 9.581815 8.838489 10.117205 10.047578 11.197149 11.148469 6.148967 6.903825 5.878894 5.967890 7.205190 8.133400 5.022007 2.461039 4.799916 0.000000 11.065344 10.686750 5.625937 5.033184 4.699323 5.198267 6.457545 3.462138 3.940119 5.906639 5.694655 6.837603 7.630844 2.162769 5.373867 6.195411 3.431536 6.689921 1.095574 8.229473 8.908971 2.189238 9.154241 7.123329 7.540227 8.275076 8.641746 8.955600 4.463404 6.088712 4.416219 6.843082 6.201428 7.703592 2.469190 5.980954 7.273256 4.344546 0.000000 3.032703 11.682757 5.677818 4.718087 5.370876 5.959803 3.460660 6.446832 7.380241 5.407097 6.171546 2.181127 3.916997 6.943458 7.378159 6.481372 8.558996 7.381928 8.162594 1.093686 3.445804 8.908585 2.181129 8.302379 7.875776 9.512991 9.134268 9.868117 4.686600 6.249945 6.851346 4.877775 2.497948 5.012027 6.559928 8.281924 6.797494 9.334894 8.698174 0.000000 3.030078 9.057293 5.643793 4.780595 5.554265 5.063600 3.458626 6.994718 7.915233 5.203223 5.327946 3.912319 2.183214 7.759716 7.626465 6.377686 9.313131 5.820072 9.151493 3.445926 1.093814 9.860312 2.178232 6.164446 6.441985 7.040353 7.278766 7.536726 5.508148 4.567411 6.112520 4.212160 5.008553 2.481212 7.395732 8.544080 6.443655 10.058825 9.812992 4.349659 0.000000 12.223156 12.431388 7.711467 6.350909 5.416808 6.659466 7.728502 3.966676 3.458967 6.195332 7.561519 8.111715 8.829712 3.441547 4.658979 5.889549 2.167329 8.546089 2.191219 9.454323 10.087025 1.095398 10.348772 8.697753 9.599271 9.844218 10.656851 10.751690 6.076215 7.303495 5.814562 7.275865 7.500209 8.854642 4.332475 4.804455 6.815933 2.505667 2.516075 9.903842 10.953595 0.000000 8.739164 5.077957 4.063532 4.188038 4.816719 2.674464 4.894512 5.349203 6.316620 5.386663 2.813483 6.258425 4.658606 5.435832 6.746793 6.339005 7.176360 2.191841 6.405627 7.211074 5.861383 7.220945 7.024132 1.094532 3.447520 2.159117 3.927939 3.415770 4.784493 2.193048 2.647286 5.425267 6.739591 3.791443 5.062935 7.642247 6.987797 8.018313 6.775357 8.246098 6.061773 8.087494 0.000000 8.181142 5.102075 2.462688 5.078503 6.504807 4.198708 5.289234 7.077215 8.479523 7.486088 2.674706 5.991314 5.377064 6.585692 9.239308 8.806500 9.268857 2.166276 7.578271 6.687269 6.134838 8.884849 6.739452 3.430972 1.094860 3.924434 2.180324 3.428969 4.889465 4.626556 4.676108 7.391809 6.285934 5.212952 5.600918 10.303461 9.599190 10.328921 7.503161 7.420784 6.522889 9.701993 4.343808 0.000000 10.358259 3.019446 5.834888 6.599795 7.305304 5.077556 7.132492 7.793310 8.700437 7.806269 4.745545 8.461690 6.657492 7.756297 9.108195 8.702059 9.447695 3.454912 8.580583 9.255984 7.622541 9.398665 8.867091 2.181215 3.923206 1.093457 3.453437 2.179821 7.116759 4.588261 5.045451 7.745258 9.013349 5.714556 7.317743 9.931177 9.254919 10.238904 8.792725 10.292775 7.557024 10.155104 2.489857 5.017866 0.000000 9.904194 3.023818 4.883282 7.224773 8.541643 6.046339 7.432418 9.097431 10.408572 9.405066 4.688423 8.290376 7.196866 8.633250 11.110850 10.661695 11.152687 3.455834 9.520893 8.874955 7.849439 10.762811 8.659822 3.927000 2.179146 3.453398 1.093452 2.181964 7.216701 6.156781 6.375842 9.253744 8.706330 6.758283 7.731429 12.128287 11.381978 12.165650 9.397962 9.665652 7.941963 11.515587 5.021319 2.525176 4.353115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1012151 0.0616213 0.0412914</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= 304 305 305 305 305 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20503 NPrTT= 103897 LenC2= 17517 LenP2D= 53702.</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= 318 RedAO= T EigKep= 3.82D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 308 308 308 308 308 MxSgAt= 46 MxSgA2= 46.</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">-1063.63340893067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.72071143956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087302508897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.93525841232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214546972761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.17987789988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.755380512442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78978042051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.609902520632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.02193065511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232150234590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03062133920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008690684095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03168526735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001063928154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03188957996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204312606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190311410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013534134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190418381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001069710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190437615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190438460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190438590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190438603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.03190438604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1064.03190439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.042070642016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.996511930548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.623035649775e+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=      325830 IEndB=      325830 NGot=   939524096 MDV=   939316349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316349 LenY=   939214784</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">5.24435079e-01 9.18650192e-01 -6.21916093e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005019669 -0.018914180 -0.003207620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017292646 0.003147088 -0.005269358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016558678 -0.017916353 0.073185474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005018995 0.003938208 0.015446747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436681 0.001743474 0.016090165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007377797 0.005177938 -0.009158586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378134 0.008612243 0.005260214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010427885 -0.003166383 0.005781920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014618341 0.004875994 -0.009439440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002512536 -0.003325515 -0.015255583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021898945 0.017468810 -0.065057365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002493296 0.001485963 0.001609087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002459186 0.003933272 -0.001583824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015803770 -0.010018326 -0.004469781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011835018 0.008970731 0.007270711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011190020 -0.008671928 -0.010213407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559105 -0.005261137 -0.015301205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009231471 -0.003450812 0.005830284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010924065 0.009402353 0.009390455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007689533 -0.006453289 0.005202404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008603545 -0.001190793 -0.006879328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624462 0.006573538 0.015747034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191229 0.001593468 -0.000334160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004566618 0.002847699 -0.006228444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846168 -0.005449500 0.008088661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689367 0.009195800 -0.007239021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005067449 -0.008414519 0.007144466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142269 0.000759146 -0.000739307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502887 -0.001986434 -0.017094322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029972 0.002010855 0.003265923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166769 -0.002788498 0.001920187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642626 -0.002619294 0.000152673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002375789 0.001191179 0.002115025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002751035 0.000466165 -0.001188051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752161 0.002880355 0.002545274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004243987 0.001231730 -0.002640848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302212 -0.000734703 -0.004160093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067233 0.001216918 -0.002674903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207294 0.000737479 0.004129895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430284 -0.002150412 0.000502777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625372 -0.001588194 -0.001133670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792700 0.002456692 0.001161075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002358318 0.001538521 -0.001810811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816863 -0.000169901 0.000328658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001310284 0.001259686 -0.000867102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778299 -0.000445135 -0.000222882</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073185474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010919969</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">-1064.05002491857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010226309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077344512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010118101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001082076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010261700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001435988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010269284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010271910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010271996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010272006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05010272011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1064.05010272</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">1.040834257288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.925189550031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.588170470660e+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=      325830 IEndB=      325830 NGot=   939524096 MDV=   939316349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316349 LenY=   939214784</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="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-18.767775 -10.003661 -9.985660 -9.964269 -9.942645 -9.941433 -9.941211 -9.939397 -9.934954 -9.927293 -9.927172 -9.923854 -9.923777 -9.923619 -9.922747 -9.922511 -9.922142 -9.919995 -9.917070 -9.913278 -9.912640 -9.912167 -9.911575 -9.910827 -9.909987 -9.907362 -0.963216 -0.820410 -0.807547 -0.799409 -0.769768 -0.765327 -0.748320 -0.734840 -0.711615 -0.706321 -0.695035 -0.691631 -0.677177 -0.669434 -0.656828 -0.611160 -0.582898 -0.574544 -0.567657 -0.563638 -0.557585 -0.543899 -0.524158 -0.510790 -0.475863 -0.470993 -0.462402 -0.457029 -0.445184 -0.444379 -0.432545 -0.428536 -0.418082 -0.416305 -0.412993 -0.406630 -0.401329 -0.390668 -0.388745 -0.382619 -0.378453 -0.371444 -0.369816 -0.360872 -0.358312 -0.353102 -0.344837 -0.340786 -0.338875 -0.331824 -0.330352 -0.326451 -0.314354 -0.311463 -0.297231 -0.295449 -0.293365 -0.290143 -0.272497 -0.268861 -0.258920 -0.256962 -0.253931 -0.240725 -0.237848 -0.227630 -0.219943 -0.215894 -0.197825 -0.112233 -0.076938 -0.068510 -0.059925 -0.054322 -0.050710 -0.046366 -0.045022 -0.027196 -0.014236 0.035686 0.040133 0.044044 0.045413 0.049477 0.051724 0.057250 0.070393 0.075390 0.081951 0.084109 0.088113 0.098623 0.102344 0.108609 0.114949 0.119939 0.124179 0.127299 0.132412 0.137696 0.141805 0.143265 0.146297 0.150554 0.153126 0.157569 0.166045 0.170915 0.172826 0.183384 0.185667 0.194082 0.200804 0.203933 0.204726 0.211659 0.221393 0.222551 0.232457 0.234888 0.243303 0.247706 0.251503 0.259068 0.266514 0.269467 0.275966 0.280854 0.285331 0.290457 0.295806 0.301524 0.305081 0.305826 0.307415 0.309797 0.316119 0.323515 0.328610 0.332404 0.335401 0.337775 0.338851 0.342054 0.345479 0.347453 0.352646 0.356476 0.358735 0.363965 0.365870 0.372066 0.374634 0.376795 0.380339 0.385242 0.387261 0.389131 0.392207 0.395595 0.398068 0.399487 0.400693 0.406660 0.410434 0.411177 0.416727 0.420642 0.422252 0.426068 0.434543 0.435707 0.440101 0.445345 0.449091 0.458269 0.459321 0.461453 0.467770 0.469230 0.480014 0.484298 0.499989 0.502195 0.512072 0.524856 0.527946 0.537897 0.544089 0.558873 0.560060 0.577930 0.580079 0.587019 0.591248 0.594845 0.603718 0.610229 0.611501 0.620070 0.630020 0.636053 0.646908 0.652326 0.669230 0.683682 0.693184 0.709961 0.722686 0.732514 0.738447 0.750250 0.765270 0.769398 0.786463 0.798727 0.802272 0.839744 0.845636 0.855706 0.880507 0.895217 0.897339 0.911542 0.919382 0.930474 0.933730 0.952779 0.954465 0.958333 0.965725 0.974236 0.979996 0.989684 0.999806 1.005817 1.027109 1.033637 1.043381 1.060873 1.096382 1.124688 1.136679 1.142513 1.158691 1.176449 1.181713 1.191800 1.200581 1.213982 1.247258 1.256088 1.278434 1.320848 1.327455 1.355664 1.373308 1.384501 1.433709 1.462115 1.473572 1.492017 1.516062 1.710634 7.478384 7.539267 22.259537 22.318785 22.366761 22.471464 22.472854 22.536454 22.540661 22.557620 22.565872 22.569465 22.580363 22.618054 22.639403 22.646554 22.660709 22.672780 22.679015 22.696047 22.699623 22.727568 22.739815 22.751176 22.768337 22.776894 22.799292 41.542708</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">29.116847 15.955659 15.957338 15.957331 15.954104 15.954406 15.953555 15.954602 15.954262 15.955226 15.955352 15.954197 15.954639 15.953161 15.954287 15.954697 15.953381 15.954228 15.954232 15.955210 15.954937 15.954922 15.954069 15.954932 15.954391 15.953787 2.612309 1.378770 1.415153 1.420824 1.038400 1.196780 1.329841 1.226016 1.555177 1.555034 1.512604 1.606856 1.610015 1.533156 1.634757 1.561233 1.520510 1.497268 1.481689 1.467028 1.503635 1.423656 1.356248 1.301950 1.180334 1.240302 1.176351 1.352043 1.338003 1.220236 1.278763 1.336801 1.274280 1.246648 1.278972 1.192149 1.297565 1.271492 1.282548 1.643190 1.363644 1.303670 1.203801 1.346433 1.195181 1.089924 1.158098 1.264036 1.211092 1.403477 1.433926 1.413057 1.396408 1.372315 1.459526 1.224204 1.220345 1.115513 0.944342 0.761733 1.145662 1.158739 0.756716 1.144072 1.161605 1.171727 1.892154 1.483206 1.290182 1.739209 1.388399 1.394586 1.441758 1.371563 1.464902 1.421495 1.450370 1.725468 1.453843 0.314863 1.436841 0.368812 0.313343 0.402371 0.347424 0.435212 1.113838 1.246426 1.623730 1.413243 1.253544 1.209331 1.209281 1.195066 1.454590 1.223651 1.339563 1.216777 1.395097 1.282762 1.235385 1.309114 1.329952 1.357455 1.298146 1.334380 1.160862 1.281353 1.330843 1.374407 1.102758 1.292371 1.433960 1.391848 1.065586 1.379570 1.214442 1.147896 1.458702 1.307088 1.500211 1.233699 1.390868 1.416904 1.383742 1.435743 1.486530 1.418749 1.313269 1.539409 1.529531 1.504879 1.438811 1.766297 1.404533 1.524947 1.504513 1.505867 1.815811 1.594630 1.551032 1.614449 1.469324 1.582239 1.544189 1.603945 1.495385 1.665236 1.704578 1.723491 1.785829 1.661649 1.623054 1.852793 1.685750 1.621874 1.806446 1.590480 1.922222 1.971264 1.906173 1.815450 1.925802 1.743876 1.767108 1.859972 2.021777 1.836948 1.984510 2.037818 1.809035 1.976619 1.735839 1.652691 1.867879 1.826826 1.517168 1.637407 1.839772 2.216529 2.093236 1.735631 2.006256 1.719765 2.114442 2.013418 1.813469 1.872936 1.874599 2.144662 2.112991 2.166863 2.120403 2.289299 3.140212 2.341128 2.212398 2.707623 3.195417 2.229925 2.094346 3.240055 2.420132 2.185078 2.270032 2.721995 1.948277 2.649012 2.183960 2.219953 2.303261 2.163526 2.347189 2.127340 2.114284 2.292075 2.242691 2.276407 2.437450 2.562937 2.571130 2.747220 2.816206 2.923989 2.819441 2.852563 2.871555 2.998279 2.942057 3.002800 2.944440 2.973237 2.871916 3.004617 2.950314 2.946929 2.939271 3.005277 3.040239 2.977013 2.729934 2.780569 2.713127 2.759055 2.825700 2.710697 2.626825 2.762356 2.785559 2.729482 3.077328 2.868850 2.785991 2.806722 2.772038 2.932640 2.859020 2.888318 2.916115 2.935775 2.911984 2.975841 3.027503 5.094479 3.361198 3.375595 57.407159 57.406574 57.405415 57.406837 57.406826 57.403376 57.405087 57.404943 57.403444 57.400168 57.407573 57.409201 57.403132 57.399785 57.390411 57.398082 57.398139 57.396196 57.406481 57.388817 57.402810 57.381193 57.390832 57.384713 57.380324 105.843103</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.040834257288D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26169.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T02:52:30.000+01:00</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Br Br O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.016882 0.037712 -0.159931 -0.371142 0.436078 -0.635653 0.518809 0.120567 0.398510 -0.422596 0.102391 -0.402516 -0.406012 -0.377121 -0.480872 -0.253855 -0.440289 0.337128 -0.287516 -0.188924 -0.210285 -0.242564 -0.246140 -0.357681 -0.367837 -0.192211 -0.182643 -0.226938 0.239625 0.248364 0.274708 0.255738 0.251572 0.237554 0.245878 0.243756 0.230601 0.242892 0.234863 0.250695 0.251164 0.233345 0.255981 0.271728 0.257227 0.258957</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="90">-9.94143 -9.94121 -9.93940 -9.93495 -9.92729 -9.92717 -9.92385 -9.92378 -9.92362 -9.92275 -9.92251 -9.92214 -9.92000 -9.91707 -9.91328 -9.91264 -9.91217 -9.91157 -9.91083 -9.90999 -9.90736 -0.96322 -0.82041 -0.80755 -0.79941 -0.76977 -0.76533 -0.74832 -0.73484 -0.71162 -0.70632 -0.69503 -0.69163 -0.67718 -0.66943 -0.65683 -0.61116 -0.58290 -0.57454 -0.56766 -0.56364 -0.55759 -0.54390 -0.52416 -0.51079 -0.47586 -0.47099 -0.46240 -0.45703 -0.44518 -0.44438 -0.43254 -0.42854 -0.41808 -0.41630 -0.41299 -0.40663 -0.40133 -0.39067 -0.38874 -0.38262 -0.37845 -0.37144 -0.36982 -0.36087 -0.35831 -0.35310 -0.34484 -0.34079 -0.33888 -0.33182 -0.33035 -0.32645 -0.31435 -0.31146 -0.29723 -0.29545 -0.29336 -0.29014 -0.27250 -0.26886 -0.25892 -0.25696 -0.25393 -0.24072 -0.23785 -0.22763 -0.21994 -0.21589 -0.19782</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.17642978e-01 1.29670197e+00 -5.13952232e-01</array>
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                         size="3"
                         units="nonsi:debye">0.417643 1.296702 -0.5139522</array>
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               </module>
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                  <atom elementType="H"
                        id="a46"
                        x3="-6.00819785"
                        y3="1.2352194"
                        z3="2.06230999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.0748999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231780</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H18Br2O)]</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">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.71653"
                        y3="-6.4568"
                        z3="-1.24286"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-7.0842"
                        y3="3.11211"
                        z3="-0.05027"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.34623"
                        y3="-0.21775"
                        z3="2.09892"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.76853"
                        y3="-0.48019"
                        z3="0.23728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.05208"
                        y3="-0.01231"
                        z3="-0.47448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.35758"
                        y3="0.56741"
                        z3="0.01713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35669"
                        y3="-1.90765"
                        z3="-0.14027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.87807"
                        y3="1.01799"
                        z3="0.12574"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.05451"
                        y3="1.48434"
                        z3="-0.58688"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.41836"
                        y3="-0.53463"
                        z3="-1.72134"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.51133"
                        y3="0.41916"
                        z3="1.01658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.96139"
                        y3="-2.99089"
                        z3="0.54736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.57489"
                        y3="-2.20983"
                        z3="-1.16346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.59215"
                        y3="1.60564"
                        z3="1.40677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.38098"
                        y3="0.92066"
                        z3="-1.86413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.57721"
                        y3="-0.0735"
                        z3="-2.41865"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.87845"
                        y3="2.50218"
                        z3="-0.00122"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.82837"
                        y3="1.07698"
                        z3="0.71827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.41445"
                        y3="2.59504"
                        z3="1.95247"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.65674"
                        y3="-4.33223"
                        z3="0.23284"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.89978"
                        y3="-3.54628"
                        z3="-1.49509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.56845"
                        y3="3.05231"
                        z3="1.24325"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.27555"
                        y3="-4.59404"
                        z3="-0.79234"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.02657"
                        y3="1.93693"
                        z3="-0.39509"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.91576"
                        y3="0.83699"
                        z3="1.6021"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.27879"
                        y3="2.54528"
                        z3="-0.62448"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.17374"
                        y3="1.42884"
                        z3="1.38273"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.33998"
                        y3="2.27972"
                        z3="0.26691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.95761"
                        y3="-0.50202"
                        z3="1.32726"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72654"
                        y3="0.5360"
                        z3="-1.02332"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.06396"
                        y3="1.5854"
                        z3="0.14981"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.81155"
                        y3="-1.3276"
                        z3="-2.17033"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.68168"
                        y3="-2.78411"
                        z3="1.34752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.0717"
                        y3="-1.40861"
                        z3="-1.72128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.72273"
                        y3="1.26848"
                        z3="1.98048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.27282"
                        y3="1.28032"
                        z3="-2.39099"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8286"
                        y3="-0.51134"
                        z3="-3.39079"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.76418"
                        y3="2.84069"
                        z3="-0.55237"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.17722"
                        y3="3.02161"
                        z3="2.93331"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.13079"
                        y3="-5.15313"
                        z3="0.77832"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.62492"
                        y3="-3.76065"
                        z3="-2.28544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.20512"
                        y3="3.82853"
                        z3="1.68146"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.20666"
                        y3="2.15298"
                        z3="-1.08724"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.74995"
                        y3="0.17766"
                        z3="2.4603"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.42597"
                        y3="3.2116"
                        z3="-1.47889"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.0082"
                        y3="1.23522"
                        z3="2.06231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C25H18Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.0748999999997</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/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/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-9334.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=000231780-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231780</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000161 0.000048 0.076931 0.025440</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.664957e-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">2232.1347191503</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">734</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-0.716529"
                                 y3="-6.456799"
                                 z3="-1.242861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.0842"
                                 y3="3.112108"
                                 z3="-0.050268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.346225"
                                 y3="-0.217748"
                                 z3="2.098918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.768527"
                                 y3="-0.48019"
                                 z3="0.237283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.052076"
                                 y3="-0.012312"
                                 z3="-0.47448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.35758"
                                 y3="0.567409"
                                 z3="0.017131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.356691"
                                 y3="-1.907654"
                                 z3="-0.140272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.87807"
                                 y3="1.017993"
                                 z3="0.12574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.054512"
                                 y3="1.48434"
                                 z3="-0.586877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.418364"
                                 y3="-0.534628"
                                 z3="-1.721335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.511332"
                                 y3="0.419156"
                                 z3="1.016582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.961394"
                                 y3="-2.990894"
                                 z3="0.547355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.574885"
                                 y3="-2.209831"
                                 z3="-1.163465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.592155"
                                 y3="1.605644"
                                 z3="1.406771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.380985"
                                 y3="0.920659"
                                 z3="-1.864128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.577209"
                                 y3="-0.073502"
                                 z3="-2.418646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.87845"
                                 y3="2.502178"
                                 z3="-0.001217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.828369"
                                 y3="1.076981"
                                 z3="0.718272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.414446"
                                 y3="2.595043"
                                 z3="1.952469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.65674"
                                 y3="-4.332229"
                                 z3="0.232843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.899784"
                                 y3="-3.54628"
                                 z3="-1.495086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.568448"
                                 y3="3.052306"
                                 z3="1.24325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.275551"
                                 y3="-4.594041"
                                 z3="-0.792335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.026571"
                                 y3="1.936927"
                                 z3="-0.395094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.91576"
                                 y3="0.836989"
                                 z3="1.602097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.278793"
                                 y3="2.54528"
                                 z3="-0.624483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.173743"
                                 y3="1.428843"
                                 z3="1.382727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.339981"
                                 y3="2.279721"
                                 z3="0.266908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.957611"
                                 y3="-0.502015"
                                 z3="1.327255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.726536"
                                 y3="0.536003"
                                 z3="-1.023317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.063957"
                                 y3="1.585397"
                                 z3="0.149806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.811552"
                                 y3="-1.327598"
                                 z3="-2.170332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.681682"
                                 y3="-2.78411"
                                 z3="1.34752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.071701"
                                 y3="-1.408608"
                                 z3="-1.72128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.722726"
                                 y3="1.268476"
                                 z3="1.980479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.272823"
                                 y3="1.28032"
                                 z3="-2.390991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.828603"
                                 y3="-0.511337"
                                 z3="-3.390792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.764183"
                                 y3="2.840689"
                                 z3="-0.55237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.177219"
                                 y3="3.021606"
                                 z3="2.93331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.13079"
                                 y3="-5.153133"
                                 z3="0.778316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.624916"
                                 y3="-3.760647"
                                 z3="-2.28544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.205116"
                                 y3="3.828531"
                                 z3="1.681456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.206658"
                                 y3="2.152979"
                                 z3="-1.087239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.749949"
                                 y3="0.17766"
                                 z3="2.4603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.425966"
                                 y3="3.211597"
                                 z3="-1.478888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.008198"
                                 y3="1.235219"
                                 z3="2.06231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C25H18Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.0748999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 11.555669 0.000000 7.105615 6.973614 0.000000 6.333725 8.640174 2.829618 0.000000 7.055990 9.665066 4.267673 1.540459 0.000000 7.145343 7.192180 2.434692 1.553721 2.526697 0.000000 4.802314 8.976245 3.281719 1.532909 2.564829 2.580871 0.000000 8.406350 10.181509 4.823397 2.589820 1.450537 3.268678 3.871372 0.000000 9.287348 11.269804 6.267261 3.916161 2.502469 4.546663 5.037753 1.452349 0.000000 6.717782 10.314547 5.372790 2.561466 1.400581 3.455809 2.938615 2.456348 2.835526 0.000000 7.281178 6.280686 1.266633 2.571748 3.886812 1.533631 3.200292 4.518745 5.889339 4.883483 0.000000 4.246504 10.116095 3.927186 2.537120 3.332519 3.831755 1.418417 4.463472 5.557120 3.647322 4.238277 0.000000 4.250071 8.481357 3.899552 2.599713 3.493525 3.025573 1.416358 4.899367 5.950686 3.475207 3.541343 2.428398 0.000000 9.108838 9.900719 4.394845 3.007329 2.539404 3.421983 4.442286 1.438096 2.475446 3.794208 4.289360 4.952387 5.585168 0.000000 8.988743 11.812832 7.057098 4.407739 2.867991 5.110569 5.212099 2.495556 1.433768 2.447474 6.577948 5.727923 5.903520 3.790501 0.000000 7.782361 11.376422 6.683517 3.886907 2.471752 4.671867 4.350499 2.855531 2.451544 1.428916 6.159282 4.914349 4.835211 4.292281 1.393521 0.000000 10.635259 11.978289 7.110214 5.083588 3.812483 5.582085 6.317615 2.494082 1.434526 4.270014 6.797368 6.768907 7.300186 2.830786 2.493815 3.764481 0.000000 8.066211 4.779591 2.404009 3.948898 5.140813 2.618408 4.448567 5.737423 7.017365 6.006428 1.502102 5.562295 4.407069 5.489590 7.659505 7.224631 7.870445 0.000000 10.450403 10.700462 5.531476 4.404521 3.813717 4.699469 5.831270 2.472190 2.844578 4.927865 5.465680 6.260551 6.979299 1.397447 4.278338 5.123892 2.443117 6.542209 0.000000 2.928714 10.743391 4.941969 3.853663 4.594448 5.008176 2.471398 5.794019 6.785961 4.619946 5.281140 1.410997 2.823322 6.354705 6.772010 5.804850 8.036587 6.452998 7.651742 0.000000 2.927169 9.201556 4.918872 3.896828 4.716359 4.416245 2.469685 6.142625 7.118780 4.486796 4.733619 2.818511 1.414789 6.867076 6.926490 5.740785 8.497263 5.476581 8.259181 2.454836 0.000000 11.159516 11.724375 6.812399 5.284874 4.321413 5.651888 6.652386 2.871347 2.464145 5.126180 6.629373 7.072155 7.741850 2.454649 3.772911 4.915558 1.395507 7.674009 1.429616 8.417466 8.996743 0.000000 1.966546 10.309854 5.353282 4.367377 5.148895 5.225182 2.835770 6.502547 7.465814 4.959743 5.470967 2.427938 2.431418 7.176064 7.296848 6.158240 8.806016 6.399946 8.534223 1.410213 1.407597 9.277637 0.000000 8.746979 4.238432 3.699498 4.543691 5.440449 3.028039 5.127592 5.998374 7.098123 6.124934 2.567568 6.409017 4.878192 5.909869 7.619892 7.193504 7.934986 1.420695 6.887007 7.298178 5.983207 7.849367 7.097849 0.000000 8.457435 4.236212 2.821668 5.053734 6.375622 3.904540 5.368683 6.954748 8.290712 7.283382 2.509718 6.289022 5.300273 6.556061 8.992091 8.552190 9.092942 1.421676 7.546220 7.035867 6.156436 8.776001 6.962795 2.447303 0.000000 9.701007 2.919131 4.863249 5.947398 6.829618 4.438418 6.445990 7.356367 8.400654 7.452572 3.856467 7.712457 6.051489 7.226260 8.897633 8.473123 9.178530 2.462239 8.113512 8.508503 7.020168 9.056444 8.186820 1.410947 2.829790 0.000000 9.431003 2.921763 4.227775 6.345630 7.598592 5.079601 6.636071 8.159688 9.436266 8.433890 3.816646 7.607354 6.393163 7.767948 10.104115 9.658501 10.203624 2.462943 8.685713 8.276878 7.162429 9.877518 8.062153 2.833575 1.407457 2.465007 0.000000 9.999125 1.958512 5.054077 6.703123 7.774675 5.274346 7.081806 8.315543 9.466683 8.489145 4.322299 8.219815 6.701357 8.041918 10.044180 9.605526 10.224368 2.821083 8.920792 8.926349 7.534073 9.986346 8.603433 2.430560 2.427470 1.411106 1.413039 0.000000 6.698335 8.923574 2.446208 1.106466 2.164235 2.142387 2.119094 2.728044 4.147325 3.380645 2.653442 2.608213 3.386571 2.668386 4.891668 4.591045 5.114977 4.147015 4.002337 3.994847 4.547865 5.067386 4.770537 4.978818 5.061444 6.365156 6.428436 6.965777 0.000000 6.996255 6.928422 3.271163 2.203854 2.884884 1.104376 2.815068 3.813900 4.893694 3.394683 2.188777 4.213683 2.753587 4.250079 5.190539 4.565157 6.027139 2.782713 5.499335 5.214506 4.113103 6.285377 5.155006 2.765396 4.141804 4.100584 5.134575 5.097951 3.072299 0.000000 8.199122 7.312115 3.006490 2.184198 2.625838 1.109773 3.517278 2.870846 4.059242 3.679525 2.143118 4.680372 4.066516 2.823501 4.809838 4.657449 4.903329 2.991185 3.936338 5.947822 5.474356 4.861880 6.260060 3.157824 4.302024 4.514463 5.383131 5.449619 2.557791 1.761342 0.000000 5.793108 10.165632 5.424926 2.757283 2.159570 3.616791 2.564026 3.451261 3.930037 1.094815 4.924340 3.297748 2.736274 4.691366 3.427887 2.179899 5.364523 5.971172 5.912180 4.017045 3.567892 6.199724 4.113943 6.100494 7.191576 7.381134 8.307619 8.372414 3.693767 3.351200 4.113717 0.000000 5.094127 10.656448 4.039682 2.715608 3.337625 4.142608 2.176534 4.168942 5.252797 3.875660 4.534950 1.096284 3.424462 4.483571 5.596984 5.012427 6.323232 5.970305 5.683636 2.165568 3.914751 6.512146 3.418419 6.891483 6.671471 8.235196 8.046556 8.724326 2.394295 4.737461 4.810836 3.809669 0.000000 5.083234 7.705796 4.010913 2.843302 3.641722 2.727029 2.188364 4.990047 5.994504 3.597832 3.321127 3.432755 1.095419 5.682804 5.931077 4.886839 7.325105 3.900699 7.046358 3.918375 2.156470 7.778141 3.412298 4.095472 4.916931 5.207843 5.874754 5.981210 3.772742 2.094708 3.708739 2.919137 4.346338 0.000000 8.718931 9.224145 3.411942 2.647085 2.788497 2.945149 4.056037 2.199459 3.474930 4.175946 3.479881 4.558037 5.221304 1.094865 4.687038 4.959064 3.925269 4.726764 2.149996 5.963091 6.491455 3.438559 6.786068 5.352195 5.667617 6.665905 6.924183 7.337627 2.036355 3.944387 2.490646 4.896603 4.101923 5.355242 0.000000 9.851576 12.709463 8.137278 5.504171 3.964483 6.165122 6.276724 3.483905 2.186489 3.448248 7.640544 6.742816 6.919802 4.659916 1.096502 2.169955 2.712837 8.679757 4.903846 7.726153 7.886684 4.104118 8.237006 8.561231 10.028527 9.795613 11.108274 10.986120 5.968511 6.198133 5.803534 4.339392 6.587287 6.923282 5.631437 0.000000 7.785907 11.974044 7.549964 4.746363 3.451080 5.504703 4.956789 3.950742 3.449014 2.185498 6.986105 5.466086 5.218867 5.387673 2.164819 1.095430 4.655392 7.982633 6.194478 6.147411 5.929774 5.892475 6.345434 7.871570 9.312469 9.095342 10.372705 10.258251 5.522920 5.239385 5.577158 2.494855 5.676827 5.254079 6.037632 2.509065 0.000000 11.354281 12.861054 8.181764 6.050485 4.682459 6.555007 7.208159 3.480187 2.182624 4.894257 7.826784 7.634366 8.128036 3.927510 2.705635 4.093696 1.096760 8.863247 3.443229 8.840435 9.278499 2.167675 9.581815 8.838488 10.117205 10.047578 11.197149 11.148469 6.148967 6.903825 5.878893 5.967890 7.205190 8.133399 5.022007 2.461039 4.799915 0.000000 11.065344 10.686751 5.625937 5.033183 4.699323 5.198268 6.457545 3.462139 3.940120 5.906639 5.694656 6.837603 7.630844 2.162769 5.373867 6.195411 3.431536 6.689921 1.095574 8.229473 8.908971 2.189238 9.154241 7.123329 7.540227 8.275077 8.641746 8.955601 4.463404 6.088713 4.416219 6.843083 6.201427 7.703592 2.469190 5.980954 7.273256 4.344546 0.000000 3.032703 11.682757 5.677818 4.718087 5.370876 5.959803 3.460660 6.446832 7.380241 5.407096 6.171546 2.181127 3.916997 6.943458 7.378159 6.481372 8.558996 7.381928 8.162595 1.093685 3.445804 8.908585 2.181129 8.302379 7.875776 9.512991 9.134268 9.868117 4.686600 6.249945 6.851346 4.877774 2.497948 5.012027 6.559927 8.281924 6.797494 9.334894 8.698174 0.000000 3.030078 9.057292 5.643793 4.780596 5.554265 5.063600 3.458626 6.994717 7.915233 5.203223 5.327946 3.912320 2.183214 7.759716 7.626466 6.377687 9.313132 5.820071 9.151494 3.445926 1.093814 9.860311 2.178232 6.164446 6.441985 7.040352 7.278766 7.536726 5.508148 4.567411 6.112520 4.212160 5.008554 2.481212 7.395732 8.544079 6.443655 10.058825 9.812992 4.349659 0.000000 12.223155 12.431388 7.711467 6.350908 5.416807 6.659466 7.728502 3.966676 3.458967 6.195331 7.561519 8.111715 8.829711 3.441547 4.658978 5.889548 2.167328 8.546089 2.191219 9.454322 10.087024 1.095398 10.348772 8.697752 9.599271 9.844217 10.656850 10.751690 6.076215 7.303495 5.814561 7.275865 7.500208 8.854641 4.332475 4.804455 6.815933 2.505667 2.516075 9.903842 10.953594 0.000000 8.739164 5.077958 4.063531 4.188038 4.816718 2.674463 4.894512 5.349203 6.316620 5.386663 2.813482 6.258425 4.658605 5.435832 6.746793 6.339005 7.176360 2.191841 6.405627 7.211074 5.861383 7.220944 7.024131 1.094532 3.447519 2.159117 3.927938 3.415771 4.784493 2.193048 2.647286 5.425267 6.739591 3.791443 5.062934 7.642247 6.987797 8.018313 6.775357 8.246098 6.061772 8.087493 0.000000 8.181142 5.102075 2.462688 5.078503 6.504807 4.198708 5.289234 7.077215 8.479523 7.486088 2.674705 5.991314 5.377064 6.585692 9.239308 8.806500 9.268857 2.166275 7.578271 6.687269 6.134839 8.884848 6.739451 3.430972 1.094861 3.924435 2.180324 3.428969 4.889465 4.626556 4.676108 7.391810 6.285935 5.212952 5.600918 10.303460 9.599190 10.328921 7.503161 7.420784 6.522889 9.701992 4.343808 0.000000 10.358258 3.019447 5.834887 6.599795 7.305303 5.077555 7.132491 7.793309 8.700437 7.806269 4.745544 8.461690 6.657492 7.756296 9.108194 8.702059 9.447695 3.454912 8.580583 9.255984 7.622540 9.398664 8.867090 2.181215 3.923206 1.093456 3.453436 2.179821 7.116759 4.588260 5.045451 7.745258 9.013348 5.714555 7.317742 9.931177 9.254919 10.238904 8.792725 10.292775 7.557023 10.155103 2.489857 5.017866 0.000000 9.904194 3.023819 4.883282 7.224774 8.541642 6.046339 7.432418 9.097431 10.408573 9.405066 4.688423 8.290376 7.196866 8.633251 11.110850 10.661695 11.152687 3.455834 9.520893 8.874955 7.849439 10.762811 8.659822 3.927000 2.179147 3.453398 1.093453 2.181964 7.216702 6.156781 6.375842 9.253744 8.706330 6.758282 7.731429 12.128288 11.381978 12.165650 9.397963 9.665652 7.941962 11.515586 5.021319 2.525176 4.353115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H18Br2O</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="3.476393"
                                 y3="-5.115405"
                                 z3="-0.05475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.079497"
                                 y3="-0.441011"
                                 z3="-0.561446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.697614"
                                 y3="0.183197"
                                 z3="2.179583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.407678"
                                 y3="0.85277"
                                 z3="0.411491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.31097"
                                 y3="1.83718"
                                 z3="-0.355331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.07403"
                                 y3="1.08514"
                                 z3="0.005792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.856075"
                                 y3="-0.606801"
                                 z3="0.275837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.399659"
                                 y3="3.220752"
                                 z3="0.071191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.213691"
                                 y3="4.14596"
                                 z3="-0.697352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.020962"
                                 y3="1.430957"
                                 z3="-1.492223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.066382"
                                 y3="0.475536"
                                 z3="1.003613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.871104"
                                 y3="-1.086459"
                                 z3="1.142756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.334457"
                                 y3="-1.500199"
                                 z3="-0.691543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.719243"
                                 y3="3.729292"
                                 z3="1.231598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.915152"
                                 y3="3.67974"
                                 z3="-1.857646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.821423"
                                 y3="2.344418"
                                 z3="-2.244987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.308718"
                                 y3="5.516081"
                                 z3="-0.283098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.494202"
                                 y3="0.270406"
                                 z3="0.584615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.831964"
                                 y3="5.069449"
                                 z3="1.611246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.357728"
                                 y3="-2.408032"
                                 z3="1.055845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.803156"
                                 y3="-2.830975"
                                 z3="-0.796356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.631587"
                                 y3="5.975462"
                                 z3="0.847345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.814291"
                                 y3="-3.268556"
                                 z3="0.079691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.006063"
                                 y3="0.725929"
                                 z3="-0.659922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.370472"
                                 y3="-0.395354"
                                 z3="1.484658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.359963"
                                 y3="0.524088"
                                 z3="-1.001955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.721469"
                                 y3="-0.612644"
                                 z3="1.155222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.201368"
                                 y3="-0.147736"
                                 z3="-0.089864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.469535"
                                 y3="1.085356"
                                 z3="1.491466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.263999"
                                 y3="0.718001"
                                 z3="-1.018302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.272551"
                                 y3="2.176402"
                                 z3="-0.03072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.975744"
                                 y3="0.383469"
                                 z3="-1.807414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.287762"
                                 y3="-0.416767"
                                 z3="1.904168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.546898"
                                 y3="-1.178872"
                                 z3="-1.38179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.108978"
                                 y3="3.058163"
                                 z3="1.844698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.527666"
                                 y3="4.388038"
                                 z3="-2.428133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.36244"
                                 y3="1.983822"
                                 z3="-3.126598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.929741"
                                 y3="6.200202"
                                 z3="-0.874022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.307984"
                                 y3="5.429514"
                                 z3="2.503479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.137798"
                                 y3="-2.75968"
                                 z3="1.737007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.385465"
                                 y3="-3.508242"
                                 z3="-1.54687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.711898"
                                 y3="7.023684"
                                 z3="1.155043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.361388"
                                 y3="1.253568"
                                 z3="-1.369846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.966825"
                                 y3="-0.736509"
                                 z3="2.443512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.752009"
                                 y3="0.881626"
                                 z3="-1.958048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.389028"
                                 y3="-1.131215"
                                 z3="1.848826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C25H18Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.0748999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18Br2O/c26-20-12-8-18(9-13-20)24(16-25(28)19-10-14-21(27)15-11-19)23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,16,17,15,14,10,12,13,24,25,20,21,26,27,6,9,7,18,23,28,8,5,4,11,1,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,28.1/rA:46BrBrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s5;s3s6;s7;s7;s8;s9;s10s15;s9;s11;s14;s12;s13;s17s19;s1s20s21;s18;s18;s24;s25;s2s26s27;s4;s6;s6;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1012151 0.0616213 0.0412914</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= 20503 NPrTT= 103897 LenC2= 17517 LenP2D= 53702.</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= 318 RedAO= T EigKep= 3.82D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 307 308 308 308 308 MxSgAt= 46 MxSgA2= 46.</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">-1063.67188666428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.24567807963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.426208584646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.59092912513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345251045493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78570393244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194774807314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.02131505791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235611125473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.04114317823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019828120313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.04837986611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007236687888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05003152574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001651659623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05014142107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109895338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05015967137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018250299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016137401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001702634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016180296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016184942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016185778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016185817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016185827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.05016185828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1064.05016186</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">1.040833950271e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.925189299264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.588170467984e+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=      326350 IEndB=      326350 NGot=   939524096 MDV=   939315829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315829 LenY=   939214264</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523314 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= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.08D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.74D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 9.19D-01 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.03D-03 4.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.66D-07 8.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.52D-11 2.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 5.33D-15 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 692 with 141 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 316.34 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">348.285 14.517 360.890 -0.945 15.063 239.842</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.909 19.024 629.353 4.686 43.712 550.549</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">PT10092.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T03:34:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.76778 -10.00366 -9.98566 -9.96427 -9.94265 -9.94144 -9.94122 -9.93940 -9.93496 -9.92728 -9.92717 -9.92386 -9.92377 -9.92363 -9.92274 -9.92251 -9.92215 -9.91999 -9.91707 -9.91328 -9.91264 -9.91217 -9.91157 -9.91083 -9.90999 -9.90736 -0.96322 -0.82041 -0.80755 -0.79942 -0.76977 -0.76533 -0.74833 -0.73484 -0.71162 -0.70632 -0.69503 -0.69163 -0.67717 -0.66943 -0.65682 -0.61116 -0.58290 -0.57455 -0.56766 -0.56364 -0.55759 -0.54390 -0.52416 -0.51079 -0.47587 -0.47100 -0.46241 -0.45703 -0.44519 -0.44438 -0.43254 -0.42854 -0.41808 -0.41630 -0.41299 -0.40663 -0.40133 -0.39066 -0.38874 -0.38262 -0.37845 -0.37144 -0.36982 -0.36087 -0.35831 -0.35310 -0.34484 -0.34078 -0.33888 -0.33182 -0.33035 -0.32645 -0.31435 -0.31146 -0.29723 -0.29545 -0.29336 -0.29014 -0.27250 -0.26886 -0.25892 -0.25696 -0.25393 -0.24072 -0.23785 -0.22763 -0.21994 -0.21589 -0.19782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.11223 -0.07694 -0.06851 -0.05992 -0.05432 -0.05071 -0.04637 -0.04502 -0.02719 -0.01424 0.03570 0.04013 0.04404 0.04542 0.04950 0.05169 0.05727 0.07039 0.07539 0.08196 0.08410 0.08811 0.09862 0.10233 0.10860 0.11495 0.11993 0.12418 0.12729 0.13241 0.13770 0.14181 0.14326 0.14629 0.15055 0.15312 0.15757 0.16605 0.17092 0.17282 0.18339 0.18568 0.19408 0.20081 0.20392 0.20474 0.21166 0.22139 0.22255 0.23244 0.23488 0.24329 0.24770 0.25147 0.25908 0.26652 0.26948 0.27596 0.28088 0.28535 0.29046 0.29581 0.30153 0.30509 0.30581 0.30742 0.30982 0.31612 0.32352 0.32861 0.33241 0.33539 0.33779 0.33887 0.34205 0.34548 0.34744 0.35265 0.35647 0.35872 0.36396 0.36586 0.37204 0.37463 0.37678 0.38031 0.38523 0.38725 0.38912 0.39221 0.39557 0.39803 0.39948 0.40068 0.40668 0.41044 0.41118 0.41672 0.42065 0.42225 0.42607 0.43453 0.43569 0.44008 0.44533 0.44910 0.45826 0.45935 0.46146 0.46777 0.46923 0.48001 0.48431 0.49999 0.50219 0.51207 0.52485 0.52794 0.53788 0.54407 0.55888 0.56006 0.57793 0.58008 0.58699 0.59125 0.59485 0.60373 0.61022 0.61150 0.62006 0.63002 0.63605 0.64691 0.65228 0.66924 0.68370 0.69320 0.70996 0.72270 0.73252 0.73844 0.75023 0.76526 0.76936 0.78645 0.79873 0.80227 0.83976 0.84563 0.85569 0.88051 0.89525 0.89733 0.91153 0.91939 0.93047 0.93373 0.95277 0.95446 0.95833 0.96573 0.97423 0.98000 0.98968 0.99980 1.00582 1.02711 1.03360 1.04343 1.06086 1.09639 1.12468 1.13670 1.14250 1.15869 1.17646 1.18172 1.19180 1.20061 1.21400 1.24724 1.25610 1.27845 1.32083 1.32745 1.35568 1.37331 1.38450 1.43371 1.46212 1.47357 1.49200 1.51607 1.71064 7.47837 7.53927 22.25953 22.31878 22.36676 22.47146 22.47285 22.53646 22.54066 22.55762 22.56587 22.56946 22.58036 22.61806 22.63941 22.64656 22.66071 22.67278 22.67901 22.69605 22.69962 22.72757 22.73981 22.75117 22.76833 22.77690 22.79929 41.54270</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Br Br O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.002961 0.033335 -0.213575 -0.351808 0.370466 -0.635170 0.511038 0.147674 0.398899 -0.398972 0.153430 -0.407744 -0.400832 -0.393213 -0.475387 -0.259636 -0.438287 0.300178 -0.277233 -0.193494 -0.204834 -0.244325 -0.224499 -0.335820 -0.341797 -0.197599 -0.188143 -0.211427 0.250078 0.240539 0.285143 0.254916 0.243797 0.230507 0.252665 0.240437 0.228226 0.239414 0.230107 0.249768 0.248757 0.230589 0.251024 0.285838 0.255754 0.258252</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br Br O C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.002961 0.033335 -0.213575 -0.101730 0.370466 -0.109488 0.511038 0.147674 0.398899 -0.144056 0.153430 -0.163946 -0.170325 -0.140548 -0.234949 -0.031409 -0.198873 0.300178 -0.047126 0.056274 0.043923 -0.013736 -0.224499 -0.084797 -0.055959 0.058155 0.070108 -0.211427</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">-2.85307313e-01 1.23228540e+00 -7.20976770e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.48285182e+02 1.45173316e+01 3.60890436e+02 -9.45263823e-01 1.50633881e+01 2.39841941e+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">-10.2074 -1.9270 -0.0002 0.0004 0.0005 2.6208 4.0135 8.0155 24.4474</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-10.1014 7.6184 24.4100 28.9397 32.7112 38.9836 52.6982 76.0494 94.6375 111.0660 132.5259 148.8569 165.8010 178.8370 196.6887 223.4722 231.9405 256.4458 274.4004 288.6685 306.2933 327.7645 371.6498 404.3507 404.5729 409.2509 422.8226 454.8081 471.2128 473.8262 486.0829 504.5977 511.0791 521.1229 561.4674 581.5167 610.3206 620.8960 624.9368 642.8322 654.7176 669.7887 705.3784 720.1285 741.0206 747.5267 768.2462 785.3507 788.6948 802.8064 816.8069 826.1411 831.5253 841.1791 853.0229 873.7175 886.0391 927.9782 944.8986 955.1713 962.9420 969.1260 970.5059 976.5230 988.5385 994.2603 994.9592 997.0450 999.2336 1015.5805 1034.0529 1057.3447 1059.2016 1066.8792 1084.9077 1112.1311 1115.0655 1149.7075 1169.5012 1176.4446 1182.4478 1186.8986 1192.4566 1201.1714 1220.4706 1234.0443 1245.4292 1248.1512 1278.3790 1293.1520 1295.0262 1319.6123 1340.4219 1367.7519 1371.5267 1381.7746 1394.2167 1399.5479 1406.6874 1419.7866 1439.7969 1448.5870 1455.4926 1470.2839 1474.9685 1516.5895 1557.0367 1581.3978 1584.2006 1588.4280 1596.9575 1599.2273 1600.1965 1631.1737 2979.4272 3010.3208 3048.0235 3121.3942 3123.4552 3131.8896 3132.2952 3136.6427 3140.1526 3147.5809 3149.5574 3155.0387 3158.5288 3163.4502 3167.1444 3170.7768 3173.1899 3176.7348</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.1029 16.4923 5.4797 5.7044 6.9626 5.2517 6.6964 9.2683 6.3609 8.2108 5.8851 8.1845 6.9184 4.2899 4.8340 5.3957 7.3212 4.5356 7.8443 4.6102 4.5760 5.7068 4.5555 2.8550 2.8631 3.8378 3.6089 3.4617 3.5845 4.6569 4.8701 4.9588 4.5925 4.6046 2.5850 3.2551 5.1357 7.0871 6.5710 4.9504 3.6061 6.4118 4.5047 3.6817 3.7851 1.2854 4.2557 3.1628 3.0656 2.3341 1.5775 1.4169 1.2979 1.7547 1.5883 2.0474 2.4099 1.4306 2.0318 1.4469 1.4665 1.4872 1.4569 3.8884 1.3662 1.8974 2.2469 1.8368 2.6775 4.1008 2.3080 3.2447 2.6850 2.4836 2.2278 1.3924 1.4019 1.4387 1.2386 1.1326 1.2703 1.1704 1.1206 1.9769 1.8042 1.9154 2.1209 1.8736 1.6791 1.2688 1.2936 1.8343 1.9447 4.8619 2.5881 3.6163 3.8700 2.1315 2.9740 3.6779 2.3634 1.1588 2.4112 2.2634 2.2784 3.6469 7.8761 6.9629 6.7569 7.4847 6.2182 5.4579 7.0873 6.4320 1.0652 1.0820 1.0928 1.0864 1.0861 1.0879 1.0898 1.0880 1.0912 1.0943 1.0885 1.0888 1.0985 1.1003 1.0951 1.0960 1.0960 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0002 0.0006 0.0019 0.0028 0.0044 0.0047 0.0110 0.0316 0.0336 0.0597 0.0609 0.1069 0.1121 0.0808 0.1102 0.1588 0.2321 0.1757 0.3480 0.2263 0.2529 0.3612 0.3707 0.2750 0.2761 0.3787 0.3801 0.4219 0.4689 0.6160 0.6780 0.7439 0.7068 0.7368 0.4801 0.6485 1.1271 1.6097 1.5120 1.2053 0.9107 1.6947 1.3206 1.1249 1.2246 0.4232 1.4799 1.1493 1.1235 0.8863 0.6201 0.5698 0.5287 0.7315 0.6809 0.9209 1.1147 0.7259 1.0688 0.7778 0.8012 0.8230 0.8085 2.1847 0.7866 1.1051 1.3105 1.0758 1.5751 2.4920 1.4540 2.1373 1.7748 1.6656 1.5449 1.0147 1.0270 1.1204 0.9982 0.9236 1.0465 0.9714 0.9388 1.6806 1.5834 1.7186 1.9382 1.7197 1.6168 1.2501 1.2782 1.8820 2.0587 5.3588 2.8684 4.0681 4.4323 2.4598 3.4673 4.3681 2.8866 1.4327 3.0095 2.8827 2.9205 4.9421 11.2501 10.2594 9.9912 11.1265 9.3434 8.2242 10.6924 10.0831 5.5711 5.7770 5.9817 6.2362 6.2428 6.2872 6.2998 6.3066 6.3398 6.3874 6.3618 6.3857 6.4568 6.4877 6.4721 6.4923 6.5021 6.5247</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0479 0.0739 0.5066 0.0280 0.0385 0.0055 0.4930 2.2925 0.9167 0.9917 0.2379 0.0763 0.9217 1.4368 6.3457 0.5177 3.0283 2.1668 0.9444 5.8333 2.9808 6.6760 6.6110 0.0891 0.1429 6.8830 11.2561 13.6081 2.0395 8.4159 3.7109 7.4716 21.7164 12.4708 6.5075 5.7126 11.5391 2.5182 1.7941 14.1747 1.1639 9.6243 3.5213 1.2334 28.6507 9.1197 7.3400 21.8870 29.1389 54.3190 43.3054 35.3755 6.7526 15.7831 36.5889 0.6976 5.2158 2.1299 14.3802 3.2991 18.2261 4.0249 6.1218 99.8505 6.5901 36.9755 30.7929 11.9344 9.8658 2.5671 6.7122 13.9858 56.4111 29.2795 8.6832 7.8021 8.3233 0.7497 2.8062 2.0802 1.9488 48.9884 0.7661 15.6812 7.4508 25.2042 18.7898 113.9355 45.4190 0.8320 6.3971 85.7482 6.2320 26.8661 3.3676 5.9327 22.0089 23.8166 1.6089 3.1832 9.1525 49.3071 2.8092 14.3866 76.8122 11.2331 103.9960 1.2682 140.4224 7.5457 15.5447 22.6757 20.9223 1.3101 25.5883 3.2411 11.9349 1.6686 2.1742 4.0715 6.3166 17.3205 15.1188 40.2986 5.4777 0.4212 28.8386 24.8228 10.3078 0.4530 6.5919 2.1019</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property>
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</module>
