<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050510</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.7131"
                        y3="2.7276"
                        z3="0.2281"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.1420"
                        y3="-3.4546"
                        z3="-0.4009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.1829"
                        y3="-0.6136"
                        z3="1.4744"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5818"
                        y3="-2.1970"
                        z3="-0.7285"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.2979"
                        y3="2.9194"
                        z3="-0.3502"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.0946"
                        y3="0.0183"
                        z3="-0.3535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.1987"
                        y3="0.9596"
                        z3="-1.0224"/>
                  <atom elementType="C" id="a8" x3="3.8739" y3="0.0305" z3="1.0993"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.4987"
                        y3="0.3325"
                        z3="-0.6521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7510"
                        y3="0.6244"
                        z3="-0.7802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8281"
                        y3="-0.9493"
                        z3="1.7765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.4140"
                        y3="-0.6552"
                        z3="0.0658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9286"
                        y3="0.0003"
                        z3="-0.3339"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3590"
                        y3="-0.7075"
                        z3="-0.8983"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0102"
                        y3="-0.9711"
                        z3="-0.6662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8482"
                        y3="1.6316"
                        z3="-0.4499"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.5028"
                        y3="1.3354"
                        z3="-0.2221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.1615"
                        y3="-0.6886"
                        z3="-0.1878"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8964"
                        y3="-2.0152"
                        z3="-0.4374"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.4695"
                        y3="-0.1977"
                        z3="0.1477"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3392"
                        y3="0.2135"
                        z3="-0.8617"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.8678"
                        y3="-0.1330"
                        z3="1.4825"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.6088"
                        y3="0.6904"
                        z3="-0.5360"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.1376"
                        y3="0.3439"
                        z3="1.8081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.0081"
                        y3="0.7555"
                        z3="0.7988"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.3616"
                        y3="0.9210"
                        z3="-2.1077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4365"
                        y3="1.9827"
                        z3="-0.7066"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.8574"
                        y3="-0.2660"
                        z3="1.3754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0491"
                        y3="1.0383"
                        z3="1.4994"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.7391"
                        y3="1.3532"
                        z3="-0.3270"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6819"
                        y3="0.2674"
                        z3="-1.7307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.7080"
                        y3="-0.8958"
                        z3="2.8633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.6298"
                        y3="-1.9840"
                        z3="1.4713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.2694"
                        y3="-1.6795"
                        z3="-0.2990"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.4610"
                        y3="-0.3868"
                        z3="-0.1077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0407"
                        y3="-1.5053"
                        z3="-1.1687"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5456"
                        y3="3.4891"
                        z3="-0.1142"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0433"
                        y3="0.1700"
                        z3="-1.9073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2011"
                        y3="-0.4491"
                        z3="2.2814"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2865"
                        y3="1.0113"
                        z3="-1.3217"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.4484"
                        y3="0.3951"
                        z3="2.8475"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.9966"
                        y3="1.1270"
                        z3="1.0524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.01619999999974</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/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/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-23223.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=000050510.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 79 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 3 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 16 18 18 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">17 19 11 12 15 19 16 37 7 8 9 10 26 27 11 28 29 12 30 31 14 16 32 33 34 35 15 17 18 15 36 17 19 20 21 22 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8989 1.9039 1.4281 1.428 1.3628 1.3587 1.3677 0.9727 1.4615 1.4695 1.4695 1.5056 1.0981 1.0968 1.5261 1.0943 1.0984 1.526 1.0979 1.096 1.3934 1.3923 1.0947 1.0968 1.0969 1.0947 1.3912 1.4058 1.4198 1.3938 1.0837 1.4017 1.3757 1.4368 1.3944 1.3945 1.3948 1.0875 1.3949 1.0875 1.3948 1.0861 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 15 16 7 7 8 6 6 6 10 10 26 6 6 6 11 11 28 6 6 6 12 12 30 7 7 14 3 3 3 8 8 32 3 3 3 9 9 34 15 15 17 10 10 15 4 4 13 5 5 10 1 1 13 13 13 19 2 2 4 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">12 19 37 8 9 9 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 16 16 8 32 33 32 33 33 9 34 35 34 35 35 17 18 18 15 36 36 13 14 14 10 17 17 13 16 16 19 20 20 4 18 18 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.8142 106.8672 108.3518 110.7966 110.7936 110.0364 111.8635 109.8006 109.6385 107.0854 111.7048 106.5699 109.8436 112.7498 110.1074 107.1506 109.1293 107.7507 109.8237 110.3555 110.3037 109.3358 108.9217 108.0619 118.0135 120.0383 121.9482 110.3873 107.6138 109.5361 109.9105 111.6619 107.6082 110.3723 109.5067 107.6964 111.6466 109.9021 107.5976 118.5377 105.769 135.6933 116.0345 123.2223 120.7363 110.2363 125.655 124.1086 119.0273 120.2665 120.7062 121.473 119.8622 118.6648 106.3727 130.447 123.1802 122.4098 126.8354 110.7547 119.968 119.9597 120.0723 119.9685 120.9632 119.0683 119.9537 120.9706 119.0757 120.0017 120.0053 119.993 120.0033 119.9998 119.9969 120.0006 120.0009 119.9985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">12 12 12 11 11 11 19 19 15 15 37 37 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 16 16 7 7 14 14 17 17 18 18 15 15 18 18 15 15 17 17 10 10 36 36 5 5 10 10 13 13 20 20 13 13 19 19 18 18 22 22 18 18 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">11 11 11 12 12 12 15 15 19 19 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">8 32 33 9 34 35 13 14 2 18 10 17 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 14 16 14 16 14 16 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 15 36 15 36 5 17 5 17 4 14 4 14 1 16 1 16 19 20 19 20 4 13 4 13 1 13 1 13 2 4 2 4 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-59.735 -179.6803 63.6129 59.7795 -63.5192 179.7563 -0.0014 179.9996 179.9657 -0.0062 -179.9657 0.0432 -59.999 -178.7448 64.4923 177.5721 58.8263 -57.9366 -179.4823 61.0932 -59.2759 -56.6136 -176.038 63.5929 179.5241 58.9169 -60.4154 56.6536 -63.9537 176.7141 -45.0072 135.0267 75.3364 -104.6298 -168.3387 11.6951 57.9476 176.4996 -64.1569 -179.2583 -60.7063 58.6372 -62.8507 55.7013 175.0448 -58.0339 64.0121 -176.673 63.1879 -174.7661 -55.4512 -178.9311 -56.8851 62.4298 -179.9662 -0.915 -0.0008 179.0505 -0.0219 179.9691 -179.9867 0.0043 -179.9979 0.0011 0.0081 -179.9929 -179.9615 0.0025 0.0302 179.9942 -0.0115 -179.9983 179.9961 0.0092 179.9969 -0.002 0.9203 -179.0786 -0.0496 179.9858 179.9595 -0.0051 -179.9592 0.0112 0.0289 179.9992 89.9965 -90.0025 -89.9884 90.0126 -179.9817 -0.0477 0.0173 179.9513 179.9855 0.0473 -0.0135 -179.9516 -0.0169 179.9696 -179.9522 0.0343 0.0094 -179.9681 179.9487 -0.0288 0.0129 179.9892 -179.9736 0.0027 -0.0091 -179.9855 179.9684 -0.008</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">247</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16653 NPrTT= 83982 LenC2= 13901 LenP2D= 43548.</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= 286 RedAO= T EigKep= 2.09D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 29 out of a maximum of 247</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="120">0.00101 0.00321 0.00746 0.00835 0.00991 0.01363 0.01416 0.01644 0.01912 0.01983 0.02011 0.02070 0.02083 0.02108 0.02122 0.02148 0.02156 0.02157 0.02158 0.02159 0.02161 0.02174 0.02178 0.02210 0.02231 0.02274 0.02287 0.02388 0.02507 0.03336 0.04509 0.04980 0.05027 0.05220 0.05610 0.05766 0.06313 0.06349 0.06504 0.08625 0.08947 0.09073 0.09316 0.10004 0.10865 0.11279 0.11679 0.13065 0.13898 0.14275 0.15644 0.15931 0.15996 0.15998 0.16000 0.16020 0.16410 0.16764 0.17960 0.18136 0.18456 0.20849 0.21518 0.21978 0.22001 0.22709 0.23010 0.23364 0.23724 0.24512 0.24826 0.25025 0.25086 0.25162 0.26121 0.26978 0.28399 0.29403 0.30394 0.32719 0.33440 0.33808 0.33871 0.33948 0.33996 0.34046 0.34130 0.34235 0.34271 0.34296 0.34510 0.34572 0.35110 0.35153 0.35270 0.35274 0.35367 0.35605 0.36831 0.37530 0.39821 0.40060 0.40928 0.41539 0.42202 0.42515 0.43388 0.44571 0.45306 0.46194 0.46318 0.46519 0.46573 0.46890 0.47815 0.49212 0.51347 0.52103 0.52830 0.53678</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.08483674D-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">0.00234619 0.00000182 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="237">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="237">3.71654 3.60004 2.78354 2.78242 2.67738 2.65874 2.64650 1.88142 2.79587 2.81145 2.80715 2.88311 2.09507 2.10669 2.90391 2.08959 2.11398 2.90579 2.11430 2.09138 2.66057 2.70527 2.08309 2.10086 2.10083 2.08343 2.69759 2.67706 2.77502 2.63935 2.06501 2.67798 2.62229 2.80675 2.68324 2.68226 2.66714 2.07004 2.66868 2.07062 2.67325 2.07051 2.67190 2.07039 2.07057 1.91207 1.83064 1.91852 1.96290 1.97111 1.92810 1.96601 1.88610 1.96388 1.89404 1.90250 1.84620 1.91945 1.90364 1.93658 1.91398 1.90681 1.88296 1.91498 1.95005 1.90277 1.90060 1.90904 1.88587 2.11818 2.08115 2.08360 1.93995 1.84165 1.91396 1.94072 1.91321 1.91316 1.94083 1.91421 1.84201 1.91045 1.94032 1.91503 2.02393 1.86634 2.39240 2.05459 2.07925 2.14934 1.91731 2.17951 2.18624 2.02544 2.14174 2.11601 2.13571 2.04539 2.10167 1.82882 2.26166 2.19251 2.01005 2.29052 1.98154 2.10451 2.10263 2.07569 2.10332 2.08523 2.09462 2.10396 2.08383 2.09535 2.09795 2.08938 2.09584 2.09716 2.08980 2.09621 2.08827 2.09727 2.09764 -1.01353 -3.11924 1.10476 1.01870 -1.09685 3.12462 0.00348 3.12918 3.10430 0.00672 -3.11028 0.03073 -1.36463 2.82636 0.79449 2.72171 0.62951 -1.40236 3.06640 0.96681 -1.10508 -0.99684 -3.09642 1.11487 -3.06906 1.10440 -0.97878 0.99872 -1.11100 3.08900 -0.36613 2.79988 1.72147 -1.39570 -2.55890 0.60711 1.00799 3.05423 -1.11073 3.10131 -1.13564 0.98258 -1.12150 0.92473 3.04295 -1.01631 1.10145 -3.06329 1.12303 -3.04240 -0.92395 -3.10276 -0.98500 1.13345 -3.11043 0.03169 0.00671 -3.13436 -0.02617 3.11600 3.13935 -0.00166 3.10150 -0.02412 -0.01159 -3.13722 -3.08137 0.02820 0.02019 3.12976 0.01492 -3.10581 -3.08906 0.07341 -3.11660 0.00668 0.02444 -3.13546 -0.04659 3.12541 3.09439 -0.01680 -3.10223 -0.01363 0.01958 3.10818 1.09295 -2.07769 -2.02382 1.08872 3.11927 -0.01680 0.00628 -3.12979 -3.11812 0.03282 -0.00510 -3.13734 -0.00297 -3.13910 3.13307 -0.00306 0.00061 -3.13740 3.13279 -0.00523 -0.00160 -3.14090 3.13450 -0.00480 0.00277 -3.14111 3.14078 -0.00311</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">0.000063 0.000012 0.008004 0.002346</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">-1.353479e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 16 18 18 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">17 19 11 12 15 19 16 37 7 8 9 10 26 27 11 28 29 12 30 31 14 16 32 33 34 35 15 17 18 15 36 17 19 20 21 22 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9667 1.9051 1.473 1.4724 1.4168 1.4069 1.4005 0.9956 1.4795 1.4878 1.4855 1.5257 1.1087 1.1148 1.5367 1.1058 1.1187 1.5377 1.1188 1.1067 1.4079 1.4316 1.1023 1.1117 1.1117 1.1025 1.4275 1.4166 1.4685 1.3967 1.0928 1.4171 1.3877 1.4853 1.4199 1.4194 1.4114 1.0954 1.4122 1.0957 1.4146 1.0957 1.4139 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 15 16 7 7 8 6 6 6 10 10 26 6 6 6 11 11 28 6 6 6 12 12 30 7 7 14 3 3 3 8 8 32 3 3 3 9 9 34 15 15 17 10 10 15 4 4 13 5 5 10 1 1 13 13 13 19 2 2 4 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">12 19 37 8 9 9 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 16 16 8 32 33 32 33 33 9 34 35 34 35 35 17 18 18 15 36 36 13 14 14 10 17 17 13 16 16 19 20 20 4 18 18 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">109.5533 104.8879 109.9231 112.4658 112.9361 110.4721 112.6438 108.0655 112.5221 108.5206 109.0051 105.7796 109.9766 109.0706 110.958 109.6631 109.252 107.8855 109.7201 111.7299 109.0209 108.8966 109.3799 108.0525 121.3627 119.2412 119.3814 111.151 105.5189 109.6621 111.1953 109.619 109.616 111.2014 109.676 105.5394 109.4607 111.1719 109.7232 115.9629 106.9335 137.0742 117.7193 119.1323 123.1484 109.8538 124.8769 125.2624 116.0489 122.7126 121.2384 122.3669 117.1925 120.4165 104.7835 129.5835 125.6216 115.1675 131.2372 113.5339 120.5797 120.4716 118.9282 120.5115 119.4749 120.0128 120.5479 119.3949 120.055 120.2039 119.7125 120.0829 120.1586 119.737 120.1041 119.6489 120.165 120.1859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">12 12 12 11 11 11 19 19 15 15 37 37 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 16 16 7 7 14 14 17 17 18 18 15 15 18 18 15 15 17 17 10 10 36 36 5 5 10 10 13 13 20 20 13 13 19 19 18 18 22 22 18 18 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">11 11 11 12 12 12 15 15 19 19 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 32 33 9 34 35 13 14 2 18 10 17 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 14 16 14 16 14 16 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 15 36 15 36 5 17 5 17 4 14 4 14 1 16 1 16 19 20 19 20 4 13 4 13 1 13 1 13 2 4 2 4 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-58.071 -178.7192 63.298 58.3673 -62.8451 179.0277 0.1995 179.289 177.863 0.3851 -178.2058 1.7607 -78.1877 161.9384 45.5207 155.9424 36.0684 -80.3493 175.6915 55.3941 -63.3164 -57.1145 -177.4119 63.8776 -175.8439 63.2777 -56.0797 57.2226 -63.6558 176.9868 -20.9779 160.4215 98.6327 -79.9678 -146.6144 34.7851 57.7538 174.9943 -63.6404 177.6921 -65.0674 56.2979 -64.2573 52.9832 174.3485 -58.2302 63.1082 -175.5134 64.3448 -174.3169 -52.9384 -177.7748 -56.4365 64.942 -178.2144 1.8159 0.3842 -179.5854 -1.4996 178.5334 179.8718 -0.0953 177.7031 -1.3821 -0.6643 -179.7495 -176.5496 1.6158 1.1569 179.3223 0.8546 -177.9497 -176.9899 4.2058 -178.5682 0.383 1.4001 -179.6487 -2.6694 179.0727 177.2954 -0.9625 -177.7447 -0.7807 1.1217 178.0857 62.6212 -119.043 -115.9566 62.3793 178.721 -0.9625 0.3598 -179.3237 -178.6553 1.8807 -0.2923 -179.7563 -0.1704 -179.8569 179.5115 -0.175 0.035 -179.7601 179.4954 -0.2996 -0.0916 -179.9603 179.5937 -0.275 0.159 -179.9724 179.9533</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.7131"
                                 y3="2.7276"
                                 z3="0.2281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.1420"
                                 y3="-3.4546"
                                 z3="-0.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.1829"
                                 y3="-0.6136"
                                 z3="1.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.5818"
                                 y3="-2.1970"
                                 z3="-0.7285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.2979"
                                 y3="2.9194"
                                 z3="-0.3502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.0946"
                                 y3="0.0183"
                                 z3="-0.3535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.1987"
                                 y3="0.9596"
                                 z3="-1.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.8739" y3="0.0305" z3="1.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.4987"
                                 y3="0.3325"
                                 z3="-0.6521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7510"
                                 y3="0.6244"
                                 z3="-0.7802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.8281"
                                 y3="-0.9493"
                                 z3="1.7765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.4140"
                                 y3="-0.6552"
                                 z3="0.0658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.9286"
                                 y3="0.0003"
                                 z3="-0.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.3590"
                                 y3="-0.7075"
                                 z3="-0.8983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0102"
                                 y3="-0.9711"
                                 z3="-0.6662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8482"
                                 y3="1.6316"
                                 z3="-0.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.5028"
                                 y3="1.3354"
                                 z3="-0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.1615"
                                 y3="-0.6886"
                                 z3="-0.1878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.8964"
                                 y3="-2.0152"
                                 z3="-0.4374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.4695"
                                 y3="-0.1977"
                                 z3="0.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3392"
                                 y3="0.2135"
                                 z3="-0.8617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.8678"
                                 y3="-0.1330"
                                 z3="1.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.6088"
                                 y3="0.6904"
                                 z3="-0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.1376"
                                 y3="0.3439"
                                 z3="1.8081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.0081"
                                 y3="0.7555"
                                 z3="0.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.3616"
                                 y3="0.9210"
                                 z3="-2.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4365"
                                 y3="1.9827"
                                 z3="-0.7066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.8574"
                                 y3="-0.2660"
                                 z3="1.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0491"
                                 y3="1.0383"
                                 z3="1.4994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.7391"
                                 y3="1.3532"
                                 z3="-0.3270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6819"
                                 y3="0.2674"
                                 z3="-1.7307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.7080"
                                 y3="-0.8958"
                                 z3="2.8633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.6298"
                                 y3="-1.9840"
                                 z3="1.4713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.2694"
                                 y3="-1.6795"
                                 z3="-0.2990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.4610"
                                 y3="-0.3868"
                                 z3="-0.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0407"
                                 y3="-1.5053"
                                 z3="-1.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5456"
                                 y3="3.4891"
                                 z3="-0.1142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0433"
                                 y3="0.1700"
                                 z3="-1.9073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.2011"
                                 y3="-0.4491"
                                 z3="2.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.2865"
                                 y3="1.0113"
                                 z3="-1.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.4484"
                                 y3="0.3951"
                                 z3="2.8475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.9966"
                                 y3="1.1270"
                                 z3="1.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.01619999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.376284 0.000000 8.663931 9.926822 0.000000 5.142627 2.871150 7.288422 0.000000 3.072025 7.768086 6.298768 5.463875 0.000000 6.434900 8.026933 2.846316 5.188150 4.029631 0.000000 5.367993 7.750864 4.196953 4.933830 2.811709 1.461544 0.000000 6.264815 7.976175 2.426324 5.306211 4.133107 1.469519 2.412619 0.000000 7.649923 9.437527 2.425951 6.586098 4.942663 1.469483 2.412546 2.408024 0.000000 4.176136 6.381501 5.124217 3.661274 2.378492 2.458026 1.505608 2.896885 3.761233 0.000000 7.661882 8.633660 1.428090 6.090878 5.652610 2.451769 3.759346 1.526141 2.826803 4.299045 0.000000 8.804512 9.968530 1.428038 7.207585 6.255022 2.451333 3.758978 2.826732 1.526010 4.908835 2.351184 0.000000 2.893000 4.103652 7.363440 2.259227 3.671337 5.023270 4.292889 5.011884 6.443741 2.787282 6.204444 7.382629 0.000000 4.744100 5.296505 5.376666 2.452376 3.668590 2.882204 2.485783 3.295417 4.275433 1.393402 4.387217 5.146382 2.460212 0.000000 4.177310 4.021756 6.543103 1.362782 4.110233 4.214145 3.744464 4.364444 5.641206 2.364107 5.401798 6.453237 1.391182 1.393778 0.000000 2.867256 6.464791 6.099416 4.096425 1.367698 3.626450 2.510815 3.757446 4.832773 1.392335 5.239991 6.039332 2.414873 2.435851 2.742823 0.000000 1.898875 5.471878 7.167656 3.569388 2.401663 4.784151 3.805628 4.754405 6.099894 2.428294 6.134554 7.203298 1.405808 2.845520 2.404233 1.401723 0.000000 3.470513 2.942371 8.508675 2.250129 5.001148 6.298091 5.669644 6.212872 7.741891 4.169240 7.265050 8.579314 1.419849 3.591530 2.241641 3.809241 2.617067 0.000000 4.792770 1.903871 8.419890 1.358662 5.878897 6.327262 5.928887 6.312107 7.761784 4.515366 7.159357 8.435968 2.238211 3.538381 2.185776 4.564223 3.635244 1.375662 0.000000 3.413032 3.318978 9.752022 3.619909 5.717720 7.583763 6.868287 7.408316 9.019390 5.365675 8.489291 9.894422 2.593707 4.966732 3.656350 4.727155 3.359830 1.436804 2.473922 0.000000 3.795361 3.885947 10.809998 4.466129 6.273789 8.451352 7.576439 8.445947 9.840852 6.104590 9.609974 10.828029 3.457777 5.772267 4.512070 5.393487 4.047927 2.451592 3.333828 1.394400 0.000000 3.794639 3.886773 10.062187 4.466141 6.273786 8.172735 7.576524 7.752902 9.617928 6.104456 8.739077 10.392071 3.457741 5.772148 4.512007 5.393388 4.047849 2.451541 3.333933 1.394460 2.416103 0.000000 4.462120 4.825389 12.032718 5.800419 7.259853 9.728360 8.825027 9.645272 11.113871 7.364146 10.815043 12.112825 4.735119 7.115871 5.860947 6.525804 5.156141 3.729177 4.594770 2.415113 1.394775 2.789876 0.000000 4.461572 4.826044 11.365821 5.800502 7.259967 9.487468 8.825232 9.044764 10.917124 7.364156 10.049306 11.724900 4.735178 7.115887 5.860992 6.525836 5.156176 3.729188 4.594889 2.415122 2.789674 1.394934 2.415967 0.000000 4.760452 5.232471 12.286226 6.363539 7.705861 10.194891 9.387417 9.913115 11.605623 7.919221 11.012968 12.523415 5.258769 7.700304 6.430187 7.023934 5.629107 4.225534 5.109897 2.788729 2.415833 2.416146 1.394765 1.394945 0.000000 5.871315 8.022210 4.811047 5.212919 3.367680 2.104608 1.098136 3.367535 2.651848 2.108141 4.553642 4.065176 4.732850 2.850450 4.109726 3.093612 4.319815 6.064772 6.249619 7.280264 7.832968 8.140312 9.109967 9.375656 9.811545 0.000000 5.286485 8.540161 4.363513 5.798026 2.361787 2.101581 1.096819 2.695121 2.641742 2.165942 4.086436 4.052237 4.808629 3.404399 4.523947 2.624588 4.021420 6.224355 6.670494 7.292243 7.975941 7.913352 9.138741 9.084304 9.642236 1.759516 0.000000 5.582778 7.022479 3.345083 4.470263 3.944174 2.144898 2.714411 1.094265 3.383109 2.581384 2.124015 3.809978 4.162501 2.758593 3.573772 3.312022 4.050609 5.273665 5.380015 6.445275 7.551529 6.727368 8.731821 8.029896 8.942764 3.714185 3.118771 0.000000 6.137824 8.689604 2.698611 6.072556 3.811648 2.115587 2.662489 1.098379 2.688577 3.263304 2.152714 3.242823 5.405176 4.004175 5.004021 3.794409 4.875615 6.663361 6.958737 7.738484 8.753209 8.003095 9.876179 9.218077 10.085539 3.673906 2.476612 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3.407842 1.087497 3.877270 2.145436 3.395352 8.013139 7.674603 6.128604 7.442398 9.485737 9.773331 7.943048 8.020921 9.892559 10.926667 6.363585 5.940209 4.317151 0.000000 5.124798 5.538954 12.881941 6.571809 7.880849 10.473333 9.490062 10.490803 11.823708 8.065006 11.703723 12.884296 5.541206 7.847752 6.633854 7.214482 5.896215 4.603370 5.405059 3.399457 2.154080 3.875961 1.086084 3.400153 2.153941 9.680485 9.790745 9.618563 10.713728 12.071511 11.998469 11.917646 11.659257 12.881651 13.871634 8.700514 7.367166 2.466305 4.963345 0.000000 5.123893 5.540016 11.755425 6.571952 7.880986 10.072598 9.490370 9.491808 11.493046 8.064995 10.419256 12.229371 5.541278 7.847767 6.633921 7.214496 5.896233 4.603386 5.405258 3.399467 3.875754 2.154161 3.400147 1.086080 2.154141 10.121595 9.700183 8.461114 9.614239 11.668572 12.035772 10.238122 10.446251 12.308991 13.266393 8.707928 7.366990 4.963174 2.466475 4.297016 0.000000 5.581824 6.161256 13.300639 7.441118 8.601088 11.234789 10.405622 10.925762 12.636023 8.951622 12.027422 13.564432 6.325496 8.774205 7.513378 8.003275 6.620968 5.311562 6.172922 3.874758 3.400005 3.400290 2.153978 2.154114 1.086028 10.831481 10.614890 9.957213 11.055097 12.812180 13.008802 12.015354 12.042715 13.626793 14.582854 9.671354 7.989071 4.289249 4.289563 2.480722 2.480924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2294180 0.0876795 0.0682922</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-9.98215 -9.97112 -9.96660 -9.93471 -9.93431 -9.93251 -9.92677 -9.92441 -9.92120 -9.91981 -9.91859 -9.91690 -9.91193 -9.90824 -9.90795 -9.90784 -9.90755 -9.90746 -1.07137 -1.00388 -0.95307 -0.85647 -0.82530 -0.80567 -0.78716 -0.77954 -0.75703 -0.71050 -0.70396 -0.69490 -0.68652 -0.67820 -0.64663 -0.60964 -0.59422 -0.59057 -0.57569 -0.55632 -0.54563 -0.52237 -0.52041 -0.50761 -0.49358 -0.47271 -0.45364 -0.44742 -0.44185 -0.42991 -0.42473 -0.42096 -0.41401 -0.41193 -0.40998 -0.40598 -0.39452 -0.38975 -0.38441 -0.38242 -0.37213 -0.36113 -0.35651 -0.34838 -0.34488 -0.33659 -0.32969 -0.32183 -0.31649 -0.31539 -0.31306 -0.31117 -0.30565 -0.30147 -0.28180 -0.28012 -0.27576 -0.25924 -0.24888 -0.23482 -0.23090 -0.20589 -0.20243 -0.20008 -0.17147</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.07010 -0.05774 -0.05158 -0.04134 -0.03613 -0.02474 0.00318 0.01907 0.03619 0.03780 0.04918 0.05152 0.05373 0.07431 0.08196 0.08533 0.09645 0.09914 0.10308 0.10826 0.10950 0.11922 0.12165 0.12762 0.12920 0.13325 0.13840 0.14086 0.14307 0.15296 0.16533 0.16686 0.17717 0.18037 0.18141 0.18394 0.18625 0.19245 0.19901 0.19907 0.20318 0.20806 0.20885 0.21131 0.21554 0.22450 0.22996 0.23454 0.24377 0.25101 0.26322 0.27031 0.27419 0.28232 0.28766 0.29587 0.30728 0.31029 0.31522 0.31705 0.32133 0.32514 0.33110 0.33548 0.33807 0.34021 0.34915 0.35310 0.35859 0.36107 0.36338 0.36587 0.36992 0.37418 0.37860 0.38583 0.38878 0.39334 0.39883 0.40688 0.41047 0.41169 0.41744 0.41921 0.42137 0.42895 0.43520 0.44115 0.44709 0.45230 0.45514 0.46328 0.46488 0.47262 0.47805 0.48136 0.49201 0.50297 0.50682 0.51312 0.52556 0.54128 0.54566 0.55134 0.55894 0.57965 0.59384 0.60010 0.61923 0.63013 0.63586 0.64353 0.65983 0.67708 0.67880 0.70362 0.70829 0.71590 0.73362 0.74492 0.74929 0.75648 0.77270 0.78398 0.80645 0.82637 0.84519 0.86503 0.87282 0.88180 0.90006 0.90318 0.91418 0.92009 0.92481 0.92693 0.94572 0.95812 0.96711 0.96823 0.97481 0.98378 1.01171 1.03285 1.03617 1.04355 1.04914 1.08423 1.09031 1.11346 1.11839 1.12086 1.13971 1.15182 1.15955 1.16088 1.17211 1.18041 1.19943 1.22607 1.23055 1.26007 1.27794 1.28205 1.31980 1.39462 1.42025 1.50345 1.51560 1.56347 1.71769 1.73255 1.81598 8.35790 9.06452 22.28984 22.41852 22.48818 22.49586 22.54126 22.55393 22.56510 22.56911 22.59741 22.60755 22.63747 22.65881 22.66738 22.68232 22.69671 22.73109 22.77927 22.80530 22.83145 31.54428 41.51184 41.53916 41.54869</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6554 -12.4948 -0.7207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3595 -3.2701 1.9107 -3.6554 -12.4948 -0.7207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.0724 28.0793 6.8759 24.4096 32.8327 -82.1090 0.3188 4.2069 6.1832 2.6562</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13130.6323 -2823.9541 -892.9908 -258.4470 -705.4626 -129.3601 -30.0535 -71.0792 -54.2830 -2693.6494 -2356.4575 -672.3345 18.9767 5.4235 -59.7543</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.900247"
                                 y3="2.899345"
                                 z3="-0.016535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.887928"
                                 y3="-3.617096"
                                 z3="0.344161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.599518"
                                 y3="-0.979987"
                                 z3="0.937334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.481322"
                                 y3="-2.20441"
                                 z3="0.026369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.188212"
                                 y3="3.085897"
                                 z3="-0.46236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.17848"
                                 y3="0.125621"
                                 z3="-0.223182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.215493"
                                 y3="1.172131"
                                 z3="-0.631139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.374991"
                                 y3="0.077277"
                                 z3="1.250745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.486353"
                                 y3="0.239738"
                                 z3="-0.918233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.765016"
                                 y3="0.754376"
                                 z3="-0.409156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.298793"
                                 y3="-1.094184"
                                 z3="1.619067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.390352"
                                 y3="-0.938516"
                                 z3="-0.519539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.007119"
                                 y3="0.060939"
                                 z3="-0.076623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.402054"
                                 y3="-0.601211"
                                 z3="-0.295755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.047508"
                                 y3="-0.899529"
                                 z3="-0.13164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.749359"
                                 y3="1.761186"
                                 z3="-0.34464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.614774"
                                 y3="1.418902"
                                 z3="-0.170773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.257203"
                                 y3="-0.68669"
                                 z3="0.109838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.868078"
                                 y3="-2.017197"
                                 z3="0.172464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.654323"
                                 y3="-0.189243"
                                 z3="0.19125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.249276"
                                 y3="0.477211"
                                 z3="-0.912385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.427758"
                                 y3="-0.403948"
                                 z3="1.361875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.585778"
                                 y3="0.925525"
                                 z3="-0.843105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.76546"
                                 y3="0.043466"
                                 z3="1.430407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.34847"
                                 y3="0.711176"
                                 z3="0.328864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.362832"
                                 y3="1.372598"
                                 z3="-1.711528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.396539"
                                 y3="2.143592"
                                 z3="-0.115099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.393147"
                                 y3="-0.054458"
                                 z3="1.742006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.82181"
                                 y3="1.031578"
                                 z3="1.626357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.007134"
                                 y3="1.197415"
                                 z3="-0.666348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.316753"
                                 y3="0.218887"
                                 z3="-2.011674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.52986"
                                 y3="-1.095879"
                                 z3="2.696902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.813211"
                                 y3="-2.05452"
                                 z3="1.339951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.928308"
                                 y3="-1.891111"
                                 z3="-0.858619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.396005"
                                 y3="-0.835473"
                                 z3="-0.959498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.181397"
                                 y3="-1.365993"
                                 z3="-0.338707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.415745"
                                 y3="3.7081"
                                 z3="-0.376429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.664076"
                                 y3="0.637751"
                                 z3="-1.824367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.975037"
                                 y3="-0.91388"
                                 z3="2.21956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.03255"
                                 y3="1.436246"
                                 z3="-1.703362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.349089"
                                 y3="-0.12584"
                                 z3="2.342029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.386182"
                                 y3="1.058905"
                                 z3="0.381718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.01619999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.600729 0.000000 9.391757 9.864980 0.000000 5.297500 2.808635 7.243436 0.000000 3.126042 7.886413 6.911786 5.568980 0.000000 6.684846 8.016478 2.903548 5.215848 4.214515 0.000000 5.434317 7.819185 4.306198 5.049731 2.793001 1.479512 0.000000 6.996333 8.198798 2.482852 5.503541 4.705537 1.487754 2.466703 0.000000 7.902432 9.305772 2.483947 6.517613 5.175177 1.485481 2.471555 2.442536 0.000000 4.264879 6.428619 5.309752 3.740337 2.402399 2.500945 1.525674 3.166339 3.791090 0.000000 8.393429 8.660997 1.472986 6.097459 6.221116 2.477278 3.813102 1.536683 2.872703 4.474198 0.000000 9.149657 9.695734 1.472395 7.008595 6.577342 2.472367 3.814055 2.868348 1.537679 4.926643 2.406111 0.000000 2.976212 4.152402 7.744196 2.327848 3.757478 5.188073 4.401442 5.543400 6.550227 2.876833 6.631305 7.477812 0.000000 4.820482 5.282897 5.355148 2.494216 3.697059 2.870904 2.558473 3.419117 4.216180 1.407912 4.369684 5.004695 2.508103 0.000000 4.270649 4.028442 6.639127 1.416807 4.158629 4.257257 3.818036 4.646745 5.612281 2.400468 5.538850 6.354814 1.427503 1.396683 0.000000 2.902321 6.529183 6.586491 4.168714 1.400467 3.801144 2.551644 4.304186 5.008286 1.431569 5.718972 6.256181 2.459246 2.451392 2.759958 0.000000 1.966708 5.549204 7.683006 3.631124 2.472783 4.964938 3.865719 5.358958 6.258825 2.482302 6.670038 7.399382 1.416638 2.857285 2.411487 1.417126 0.000000 3.605972 3.006660 8.900128 2.337562 5.141080 6.495287 5.827063 6.772836 7.866248 4.303982 7.716015 8.674084 1.468477 3.682659 2.327081 3.903596 2.685113 0.000000 4.920279 1.905059 8.565105 1.406942 5.982096 6.427213 6.054774 6.672738 7.769881 4.606438 7.369441 8.357278 2.263171 3.594164 2.238556 4.625425 3.673603 1.387656 0.000000 3.557995 3.515811 10.311313 3.762449 5.882507 7.850075 7.051527 8.103298 9.217751 5.533546 9.111304 10.097630 2.672458 5.096454 3.783162 4.846005 3.457751 1.485270 2.555864 0.000000 3.491019 4.493944 11.101406 4.719092 6.047647 8.463195 7.502319 8.900396 9.738527 6.041669 10.002157 10.740591 3.373923 5.786256 4.579010 5.192039 3.827057 2.523482 3.615117 1.419908 0.000000 4.381789 3.705555 11.050470 4.538678 6.859007 8.766994 8.054528 8.816594 10.193274 6.544365 9.754403 10.993498 3.739808 6.064105 4.743859 5.865368 4.495624 2.521676 3.251035 1.419389 2.445517 0.000000 4.261728 5.415109 12.461235 6.050451 7.120331 9.816562 8.807277 10.213748 11.093604 7.365580 11.340873 12.124646 4.722194 7.173585 5.964136 6.409427 5.040469 3.819260 4.848947 2.458275 1.411391 2.823197 0.000000 5.018920 4.781196 12.417055 5.911547 7.822564 10.080825 9.283392 10.142099 11.495996 7.784436 11.124187 12.350318 4.991317 7.400575 6.092604 6.967368 5.566431 3.819018 4.584576 2.458976 2.824114 1.412204 2.445234 0.000000 4.969313 5.541618 13.072133 6.558626 7.941467 10.557665 9.623070 10.781665 11.909683 8.147097 11.856757 12.873184 5.396040 7.885628 6.611730 7.206615 5.798774 4.329026 5.248084 2.843962 2.449909 2.449438 1.414622 1.413907 0.000000 5.736197 8.258020 4.798673 5.531074 3.037233 2.106041 1.108664 3.387828 2.534173 2.152066 4.574475 3.990986 4.846631 3.121695 4.318562 2.974832 4.265843 6.256423 6.511725 7.436421 7.706135 8.561262 9.001758 9.744950 9.945353 0.000000 5.351338 8.537621 4.596025 5.827773 2.425950 2.166869 1.114815 2.663186 2.938879 2.162929 4.136315 4.315772 4.871461 3.397727 4.525137 2.684490 4.076630 6.326601 6.716476 7.433076 7.865810 8.360086 9.093717 9.525825 9.859722 1.773176 0.000000 6.311690 7.355152 3.432917 4.751548 4.425245 2.123944 2.677293 1.105762 3.397784 2.816473 2.174312 3.857381 4.762675 2.901010 3.926575 3.826261 4.678990 5.915247 5.830634 7.217329 8.107718 7.837934 9.394906 9.164429 9.873311 3.736884 2.877547 0.000000 7.167544 9.093638 2.771533 6.415200 4.667547 2.157644 2.774220 1.118670 2.746556 3.682954 2.178631 3.308545 6.149691 4.249146 5.441846 4.582796 5.739002 7.440746 7.494227 8.683016 9.435949 9.364038 10.697073 10.635085 11.249946 3.658742 2.510108 1.798312 0.000000 8.114524 10.164781 2.768356 7.358827 5.179767 2.165437 2.791978 2.755693 1.118840 4.272938 3.313050 2.174997 7.130155 4.957737 6.340365 5.297692 6.644120 8.511850 8.547299 9.798064 10.284609 10.750118 11.597447 12.013407 12.405153 2.848759 2.830960 3.768327 2.586309 0.000000 7.953020 9.358499 3.432118 6.606334 5.259750 2.122044 2.688837 3.398580 1.106712 3.933147 3.860927 2.172249 6.615189 4.352218 5.705289 5.100860 6.325501 7.917429 7.835326 9.246601 9.632449 10.330743 10.987724 11.605780 11.907892 2.288874 3.314922 4.226711 3.760413 1.801124 0.000000 8.861774 9.096762 2.062445 6.670449 6.805740 3.441682 4.644999 2.191207 3.854214 5.219683 1.102326 3.333272 7.194635 5.122448 6.172145 6.345628 7.232165 8.215758 7.870902 9.562923 10.541966 10.070513 11.839558 11.423063 12.246133 5.497604 4.790886 2.561626 2.484648 4.098590 4.893333 0.000000 8.452890 7.920908 2.123115 5.457109 6.543151 2.756680 4.104775 2.178200 3.288790 4.498974 1.111729 2.681519 6.352802 4.052608 5.119718 5.823432 6.618910 7.305812 6.782628 8.746308 9.675296 9.387246 11.035641 10.785083 11.543591 4.812512 4.663506 2.485655 3.099372 4.003221 4.081094 1.809390 0.000000 9.216498 9.063758 2.122762 6.478017 6.884485 2.744610 4.098116 3.276699 2.177015 4.953142 2.677743 1.111709 7.247218 4.740003 6.007956 6.358063 7.364865 8.330133 7.865282 9.789044 10.449643 10.695342 11.853601 12.071720 12.605605 4.238032 4.820944 4.069838 3.992688 3.095509 2.481053 3.665090 2.470598 0.000000 10.062721 10.732951 2.062340 8.055942 7.359414 3.437780 4.649190 3.852896 2.191929 5.876950 3.333801 1.102506 8.496795 6.035137 7.395259 7.162304 8.359239 9.713395 9.407500 11.128862 11.719126 12.057212 13.101197 13.405534 13.891097 4.659143 5.058020 4.891930 4.098660 2.479422 2.557741 4.113340 3.666656 1.810713 0.000000 5.912421 5.588545 4.614875 2.815368 4.563006 2.495315 2.756255 3.069404 3.719806 2.162013 3.691194 4.234470 3.503065 1.092754 2.194071 3.439480 3.949989 4.512628 4.133233 5.976724 6.714169 6.891912 8.113845 8.262498 8.804483 3.283337 3.720720 2.741866 4.072052 4.616782 3.891159 4.527702 3.196624 3.819083 5.278159 0.000000 2.479400 8.067962 7.870400 5.993726 0.995604 5.197674 3.786108 5.613038 6.167184 3.247475 7.133590 7.570169 3.926348 4.421479 4.628797 1.975546 2.518867 5.166748 6.188389 5.663655 5.699851 6.587121 6.631650 7.409554 7.431930 3.990286 3.376553 5.244953 5.530672 6.136060 6.234462 7.660141 7.449260 7.872231 8.349135 5.372650 0.000000 3.390304 4.838248 10.751067 4.651131 5.602962 8.020708 7.002701 8.625372 9.203796 5.611725 9.756529 10.260542 3.232142 5.434828 4.359405 4.788539 3.555673 2.733968 3.776465 2.178697 1.095419 3.438093 2.176839 3.919507 3.442058 7.066128 7.418991 7.937415 9.169125 9.756359 8.992542 10.391140 9.440637 9.967027 11.191237 6.355449 5.307401 0.000000 4.883191 3.465012 10.652215 4.322222 7.060456 8.574810 8.011345 8.464275 10.034664 6.530040 9.294999 10.721220 3.877017 5.944550 4.659315 6.004250 4.737818 2.730110 3.138022 2.177613 3.437939 1.095724 3.918905 2.178277 3.442197 8.632829 8.314980 7.433491 9.028909 10.603291 10.272480 9.518615 8.905508 10.416640 11.807334 6.682127 6.883373 4.342534 0.000000 4.697017 6.294225 13.129379 6.860210 7.510049 10.400663 9.313738 10.903690 11.607463 7.933596 12.076462 12.703127 5.458269 7.836193 6.700243 6.924305 5.630402 4.695508 5.726064 3.447859 2.173812 3.918845 1.095665 3.439721 2.180705 9.395601 9.588046 10.145763 11.360806 12.086622 11.418568 12.627878 11.793122 12.443754 13.639653 8.785428 6.964379 2.502380 5.014556 0.000000 5.874246 5.306599 13.052554 6.641795 8.659720 10.838508 10.099787 10.781376 12.281721 8.612926 11.710402 13.082140 5.866976 8.201470 6.901746 7.820935 6.448470 4.694760 5.325759 3.448426 3.919707 2.174755 3.439926 1.095602 2.180236 10.630054 10.303643 9.760957 11.253479 12.785836 12.456542 11.923772 11.371936 12.809950 14.153843 9.027377 8.237238 5.015099 2.504423 4.348045 0.000000 5.800112 6.488504 14.144454 7.645429 8.851067 11.618017 10.650550 11.834018 12.963914 9.190355 12.925765 13.949726 6.472901 8.969284 7.704463 8.198037 6.803440 5.424707 6.321049 3.939660 3.442855 3.442806 2.181613 2.181193 1.095698 10.955426 10.848522 10.921716 12.271305 13.434974 12.953706 13.297643 12.626829 13.693672 14.963307 9.896348 8.274242 4.347212 4.348040 2.514411 2.514359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2132540 0.0843478 0.0632093</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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 16653 NPrTT= 83982 LenC2= 13673 LenP2D= 42623.</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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.65625564258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.21950260192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.436753040663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.72214145223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.502638850311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.97982485144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257683399218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.98572965164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005904800192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00699061216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021260960524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00791827664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000927664479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00803250222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114225586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00808297320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050470977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00808847177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005498574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00808976420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001292426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809008999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809014686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809015239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809015286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809015285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.00809015289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1040.00809015</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">1.019091891723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.480151664685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.388182024656e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289623.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267454 IEndB=      267454 NGot=   939524096 MDV=    97054282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054282 LenY=    96972045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.70530003e-01 5.48314334e-01 -2.32646757e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">35 35 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013455348 0.017418223 0.005322208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005727786 -0.004616715 -0.001824189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024481493 0.004506487 0.022187483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017074095 -0.050192526 -0.010960978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025327908 0.009654780 -0.003864165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004546418 -0.012600776 -0.004414752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911662 0.003783924 -0.006095075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729179 -0.011039397 0.006468354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860900 -0.011028600 -0.004212392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026566398 -0.010387909 -0.005822466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012133945 0.001918887 0.006616717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006223480 0.004463878 -0.012939546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004326336 0.022450895 0.004551026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013944032 -0.007577742 -0.001943549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034458202 0.009006700 -0.005493334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020101833 0.002654742 0.004047816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993658 -0.016945340 -0.002984079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008428717 -0.013112514 -0.000363163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023999518 0.004810933 0.005480413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004786827 0.007609847 0.002172809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005883312 0.002814680 -0.011848605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077871 -0.000864946 0.013389614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006738172 0.003005463 -0.008335425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862225 0.000192815 0.010683483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011950076 0.004858528 0.003262683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844900 -0.001094024 -0.006528024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003207933 0.012308332 0.002450991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007847694 -0.000207060 -0.004407103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107320 0.011553602 0.006853077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005464498 0.012201485 0.003965669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300291 0.000088289 -0.007382224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002050791 0.001594456 0.006078939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005479999 -0.008302607 -0.005606052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004558313 -0.007994274 -0.006531503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006032348 0.002227245 0.001997037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007668063 -0.000870406 0.000147246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012347194 0.016671812 0.005162397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004039205 -0.001166391 -0.004475896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005372585 -0.002141606 0.002112430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082310 0.001835613 -0.004830266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853481 0.000193980 0.006321874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199303 0.002317235 0.001590517</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050192526</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010388712</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03593495779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608464687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149689077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608428929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000357582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608502488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000735590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608519190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608521882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608522045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608522049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608522050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1040.03608522</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">1.017337154761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.381303502555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.339886068041e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289623.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267454 IEndB=      267454 NGot=   939524096 MDV=    97054282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054282 LenY=    96972045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="286">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.845268 -18.805507 -18.758953 -14.001162 -10.013701 -9.988627 -9.977088 -9.976450 -9.946989 -9.942897 -9.940467 -9.940054 -9.933275 -9.932903 -9.930843 -9.926235 -9.923287 -9.921790 -9.914033 -9.913986 -9.913927 -9.913192 -9.913122 -1.037457 -0.986957 -0.932563 -0.848120 -0.813842 -0.796822 -0.781038 -0.769146 -0.749630 -0.704273 -0.700318 -0.687826 -0.681673 -0.674933 -0.646168 -0.599935 -0.589263 -0.585988 -0.569633 -0.554410 -0.540547 -0.518830 -0.510655 -0.505959 -0.486814 -0.467216 -0.447089 -0.444717 -0.428337 -0.424458 -0.421697 -0.420305 -0.413547 -0.406217 -0.402852 -0.399012 -0.390307 -0.385748 -0.379982 -0.377709 -0.370023 -0.360522 -0.354577 -0.351250 -0.342176 -0.337133 -0.330327 -0.319623 -0.317615 -0.314125 -0.310994 -0.309872 -0.307959 -0.299790 -0.279715 -0.276584 -0.275814 -0.261932 -0.257520 -0.233205 -0.230501 -0.206163 -0.204249 -0.203047 -0.176876 -0.072635 -0.067733 -0.057444 -0.046423 -0.044564 -0.035462 -0.001383 0.013972 0.036858 0.037981 0.046865 0.049380 0.050532 0.053273 0.068975 0.079981 0.085374 0.090401 0.095503 0.097234 0.102532 0.108199 0.113972 0.118792 0.126479 0.128432 0.132664 0.136589 0.138774 0.144606 0.151588 0.158491 0.159931 0.164158 0.167357 0.173945 0.175273 0.186870 0.189670 0.193762 0.200227 0.201373 0.203160 0.205168 0.207080 0.212591 0.217070 0.231730 0.235219 0.244562 0.258421 0.261300 0.270992 0.277052 0.279510 0.290853 0.296460 0.302530 0.307806 0.312369 0.316352 0.320570 0.324162 0.327838 0.330907 0.336317 0.342773 0.346069 0.351855 0.355419 0.360130 0.366602 0.367628 0.370383 0.372376 0.376054 0.378947 0.380612 0.391467 0.395233 0.398114 0.404315 0.407720 0.409303 0.414217 0.417234 0.424779 0.426373 0.429442 0.433494 0.441995 0.451640 0.460688 0.464251 0.465123 0.472328 0.478596 0.486260 0.500391 0.503436 0.508822 0.517677 0.529613 0.534485 0.538848 0.563909 0.590227 0.591708 0.599829 0.602917 0.610186 0.621478 0.630664 0.657714 0.664003 0.680456 0.688585 0.711284 0.717146 0.735655 0.742357 0.743946 0.769275 0.780302 0.807581 0.829689 0.843237 0.850536 0.853547 0.875821 0.890474 0.900698 0.902512 0.916826 0.919186 0.920238 0.928784 0.948518 0.959838 0.962327 0.966297 0.995905 1.007342 1.020458 1.037404 1.053978 1.056348 1.076693 1.085378 1.102811 1.109109 1.113575 1.128083 1.143474 1.145382 1.148632 1.160981 1.171856 1.185635 1.202281 1.230853 1.242190 1.256183 1.267778 1.330451 1.380466 1.406541 1.484057 1.488045 1.536274 1.704675 1.713703 1.793025 8.232045 8.809048 22.274425 22.411413 22.476870 22.480241 22.540134 22.546871 22.549428 22.559411 22.585308 22.590372 22.624811 22.644973 22.656256 22.670142 22.677699 22.722939 22.743563 22.771700 22.797528 31.533350 41.502879 41.524077 41.537797</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115220 29.116380 29.118316 22.049357 15.956283 15.955414 15.952717 15.955581 15.952430 15.953117 15.958408 15.958508 15.957114 15.954097 15.954196 15.957525 15.957314 15.952884 15.954882 15.954760 15.954949 15.956043 15.956024 2.474052 2.553139 2.386362 1.815119 1.483418 1.226847 1.142877 0.938480 1.521649 1.562462 1.515392 1.684571 1.608617 1.652129 1.699766 1.649867 1.558675 1.773184 1.578788 1.457466 1.589286 1.521106 1.715353 1.336151 1.222670 1.330638 1.279284 1.422575 1.292713 1.399904 1.203905 1.358148 1.219488 1.368433 1.358858 1.244898 1.371975 1.377048 1.188934 1.350712 1.590156 1.355505 1.786851 1.490125 1.310138 1.422661 1.749450 1.565308 1.222642 1.458673 1.381845 1.362157 1.479112 1.144993 0.912085 1.184053 0.799604 1.119664 2.019394 1.163956 1.165921 1.753332 2.176628 1.361859 1.706010 1.619241 1.517542 1.598928 1.488374 1.386405 1.843889 1.717386 0.966132 0.462392 0.293210 0.358833 0.693878 1.832245 0.366817 1.554883 1.192116 1.749546 1.381606 1.546826 1.438875 1.496446 1.328852 1.537496 1.384049 1.543997 1.191297 1.285976 1.372434 1.308548 1.192049 1.483655 1.781807 1.526978 1.689155 1.559454 1.752279 1.424582 1.443333 1.342043 1.444047 1.341139 1.254299 1.510490 1.616985 1.092394 1.188943 1.444438 1.674886 1.565784 1.123470 1.499217 1.312613 1.543857 1.423431 1.394855 1.643414 1.491862 1.821581 1.517193 1.577707 1.679846 1.655742 1.676716 1.669182 1.605005 1.507332 1.761021 1.961242 1.671584 1.680760 1.483947 1.925869 1.768065 1.552939 2.105690 1.676845 1.461849 2.206285 1.746089 2.218324 1.716925 2.134103 2.052019 1.671809 1.852505 1.967219 1.951279 1.810318 2.258443 1.648052 1.844263 1.786622 2.031762 1.732922 1.647559 1.735635 1.887462 1.969372 1.798944 1.761496 1.870703 1.929214 2.090897 1.804705 2.000048 1.899084 2.153039 2.674668 2.109497 2.594314 2.033460 3.072696 2.126074 2.938135 2.130325 2.259943 2.597691 2.309191 2.311131 2.611260 2.552654 2.327733 2.492259 2.460412 2.487854 2.444742 2.367037 2.510585 2.544476 2.731120 2.915506 2.758841 2.843976 2.795355 2.880294 2.907006 2.888609 2.809691 2.932228 2.824246 2.756998 2.991334 2.677755 2.882142 3.062075 2.825118 2.843866 2.850899 2.843391 2.720750 2.841718 2.647924 2.786361 2.814193 2.851932 2.701091 2.708902 3.021819 2.937464 2.832185 3.098770 2.711940 2.811992 2.824041 2.775151 3.191574 2.898732 2.905814 2.992265 3.734152 5.196085 5.180254 5.364312 3.553670 3.710116 57.401057 57.405792 57.404004 57.400070 57.411845 57.406684 57.411548 57.405419 57.395474 57.388697 57.401323 57.389112 57.397018 57.395646 57.390522 57.397557 57.391114 57.379965 57.379818 80.072359 105.844649 105.847257 105.841073</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.017337154761D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16551.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T17:01:25.000+02:00</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br Br O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.053722 0.078165 -0.222335 -0.162744 -0.393909 -0.081692 -0.516037 -0.350103 -0.355106 0.369059 -0.346865 -0.334596 0.280580 -0.504308 0.252220 0.176665 -0.790863 0.339724 -0.331043 0.278357 -0.371062 -0.372118 -0.227276 -0.227117 -0.247561 0.231060 0.252613 0.230155 0.208578 0.196141 0.215568 0.218000 0.195786 0.195273 0.217411 0.306824 0.341850 0.246286 0.245750 0.234679 0.234612 0.235653</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="83">-9.98863 -9.97709 -9.97645 -9.94699 -9.94290 -9.94047 -9.94005 -9.93327 -9.93290 -9.93084 -9.92623 -9.92329 -9.92179 -9.91403 -9.91399 -9.91393 -9.91319 -9.91312 -1.03746 -0.98696 -0.93256 -0.84812 -0.81384 -0.79682 -0.78104 -0.76915 -0.74963 -0.70427 -0.70032 -0.68783 -0.68167 -0.67493 -0.64617 -0.59993 -0.58926 -0.58599 -0.56963 -0.55441 -0.54055 -0.51883 -0.51066 -0.50596 -0.48681 -0.46722 -0.44709 -0.44472 -0.42834 -0.42446 -0.42170 -0.42030 -0.41355 -0.40622 -0.40285 -0.39901 -0.39031 -0.38575 -0.37998 -0.37771 -0.37002 -0.36052 -0.35458 -0.35125 -0.34218 -0.33713 -0.33033 -0.31962 -0.31762 -0.31413 -0.31099 -0.30987 -0.30796 -0.29979 -0.27972 -0.27658 -0.27581 -0.26193 -0.25752 -0.23321 -0.23050 -0.20616 -0.20425 -0.20305 -0.17688</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.07264 -0.06773 -0.05744 -0.04642 -0.04456 -0.03546 -0.00138 0.01397 0.03686 0.03798 0.04687 0.04938 0.05053 0.05327 0.06897 0.07998 0.08537 0.09040 0.09550 0.09723 0.10253 0.10820 0.11397 0.11879 0.12648 0.12843 0.13266 0.13659 0.13877 0.14461 0.15159 0.15849 0.15993 0.16416 0.16736 0.17395 0.17527 0.18687 0.18967 0.19376 0.20023 0.20137 0.20316 0.20517 0.20708 0.21259 0.21707 0.23173 0.23522 0.24456 0.25842 0.26130 0.27099 0.27705 0.27951 0.29085 0.29646 0.30253 0.30781 0.31237 0.31635 0.32057 0.32416 0.32784 0.33091 0.33632 0.34277 0.34607 0.35185 0.35542 0.36013 0.36660 0.36763 0.37038 0.37238 0.37605 0.37895 0.38061 0.39147 0.39523 0.39811 0.40432 0.40772 0.40930 0.41422 0.41723 0.42478 0.42637 0.42944 0.43349 0.44199 0.45164 0.46069 0.46425 0.46512 0.47233 0.47860 0.48626 0.50039 0.50344 0.50882 0.51768 0.52961 0.53449 0.53885 0.56391 0.59023 0.59171 0.59983 0.60292 0.61019 0.62148 0.63066 0.65771 0.66400 0.68046 0.68858 0.71128 0.71715 0.73566 0.74236 0.74395 0.76927 0.78030 0.80758 0.82969 0.84324 0.85054 0.85355 0.87582 0.89047 0.90070 0.90251 0.91683 0.91919 0.92024 0.92878 0.94852 0.95984 0.96233 0.96630 0.99590 1.00734 1.02046 1.03740 1.05398 1.05635 1.07669 1.08538 1.10281 1.10911 1.11358 1.12808 1.14347 1.14538 1.14863 1.16098 1.17186 1.18563 1.20228 1.23085 1.24219 1.25618 1.26778 1.33045 1.38047 1.40654 1.48406 1.48804 1.53627 1.70467 1.71370 1.79303 8.23204 8.80905 22.27443 22.41141 22.47687 22.48024 22.54013 22.54687 22.54943 22.55941 22.58531 22.59037 22.62481 22.64497 22.65626 22.67014 22.67770 22.72294 22.74356 22.77170 22.79753 31.53335 41.50288 41.52408 41.53780</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               </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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br Br O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.027082 0.075823 -0.245341 -0.199299 -0.413454 -0.123419 -0.453403 -0.347912 -0.343247 0.342147 -0.322619 -0.318738 0.263967 -0.524616 0.220821 0.167688 -0.649227 0.352332 -0.329220 0.309119 -0.385707 -0.383921 -0.222974 -0.226874 -0.240297 0.230940 0.238256 0.226428 0.203542 0.193336 0.212474 0.217089 0.192447 0.192631 0.214786 0.307092 0.352242 0.253137 0.247997 0.228785 0.228971 0.231136</array>
                     </list>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.99721083e-01 7.16122071e-01 -2.61405371e-01</array>
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               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.236E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5506081,-1.8875113,2.4381194,-0.2156347,-7.3112516,-2.0867367</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H17Br2N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6997211 0.7161221 -0.2614054</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        x3="-1.90024692"
                        y3="2.89934509"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000025397 -0.000007769 0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000197 -0.000001668 -0.000004393</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000019510 0.000048937 0.000001147</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026144 -0.000018969 0.000028510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000053139 -0.000015822 0.000023304</array>
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                     </property>
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.01619999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050510</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17Br2NO3)]</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="-1.90025"
                        y3="2.89935"
                        z3="-0.01654"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.88793"
                        y3="-3.6171"
                        z3="0.34416"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.59952"
                        y3="-0.97999"
                        z3="0.93733"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.48132"
                        y3="-2.20441"
                        z3="0.02637"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.18821"
                        y3="3.0859"
                        z3="-0.46236"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.17848"
                        y3="0.12562"
                        z3="-0.22318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.21549"
                        y3="1.17213"
                        z3="-0.63114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.37499"
                        y3="0.07728"
                        z3="1.25075"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.48635"
                        y3="0.23974"
                        z3="-0.91823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76502"
                        y3="0.75438"
                        z3="-0.40916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.29879"
                        y3="-1.09418"
                        z3="1.61907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.39035"
                        y3="-0.93852"
                        z3="-0.51954"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00712"
                        y3="0.06094"
                        z3="-0.07662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.40205"
                        y3="-0.60121"
                        z3="-0.29576"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.04751"
                        y3="-0.89953"
                        z3="-0.13164"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.74936"
                        y3="1.76119"
                        z3="-0.34464"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.61477"
                        y3="1.4189"
                        z3="-0.17077"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2572"
                        y3="-0.68669"
                        z3="0.10984"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.86808"
                        y3="-2.0172"
                        z3="0.17246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.65432"
                        y3="-0.18924"
                        z3="0.19125"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.24928"
                        y3="0.47721"
                        z3="-0.91239"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.42776"
                        y3="-0.40395"
                        z3="1.36188"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.58578"
                        y3="0.92553"
                        z3="-0.84311"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.76546"
                        y3="0.04347"
                        z3="1.43041"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.34847"
                        y3="0.71118"
                        z3="0.32886"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.36283"
                        y3="1.3726"
                        z3="-1.71153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.39654"
                        y3="2.14359"
                        z3="-0.1151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39315"
                        y3="-0.05446"
                        z3="1.74201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.82181"
                        y3="1.03158"
                        z3="1.62636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.00713"
                        y3="1.19742"
                        z3="-0.66635"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.31675"
                        y3="0.21889"
                        z3="-2.01167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.52986"
                        y3="-1.09588"
                        z3="2.6969"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.81321"
                        y3="-2.05452"
                        z3="1.33995"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.92831"
                        y3="-1.89111"
                        z3="-0.85862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.39601"
                        y3="-0.83547"
                        z3="-0.9595"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1814"
                        y3="-1.36599"
                        z3="-0.33871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.41575"
                        y3="3.7081"
                        z3="-0.37643"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.66408"
                        y3="0.63775"
                        z3="-1.82437"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.97504"
                        y3="-0.91388"
                        z3="2.21956"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.03255"
                        y3="1.43625"
                        z3="-1.70336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.34909"
                        y3="-0.12584"
                        z3="2.34203"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.38618"
                        y3="1.0589"
                        z3="0.38172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.01619999999974</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/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/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-24653.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=000050510-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">000050510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 79 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 3 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000179 0.000043 0.073028 0.026432</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">-1.365062e-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">1984.0441954325</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">658</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-1.900247"
                                 y3="2.899345"
                                 z3="-0.016535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.887928"
                                 y3="-3.617096"
                                 z3="0.344161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.599518"
                                 y3="-0.979987"
                                 z3="0.937334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.481322"
                                 y3="-2.20441"
                                 z3="0.026369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.188212"
                                 y3="3.085897"
                                 z3="-0.46236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.17848"
                                 y3="0.125621"
                                 z3="-0.223182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.215493"
                                 y3="1.172131"
                                 z3="-0.631139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.374991"
                                 y3="0.077277"
                                 z3="1.250745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.486353"
                                 y3="0.239738"
                                 z3="-0.918233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.765016"
                                 y3="0.754376"
                                 z3="-0.409156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.298793"
                                 y3="-1.094184"
                                 z3="1.619067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.390352"
                                 y3="-0.938516"
                                 z3="-0.519539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.007119"
                                 y3="0.060939"
                                 z3="-0.076623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.402054"
                                 y3="-0.601211"
                                 z3="-0.295755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.047508"
                                 y3="-0.899529"
                                 z3="-0.13164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.749359"
                                 y3="1.761186"
                                 z3="-0.34464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.614774"
                                 y3="1.418902"
                                 z3="-0.170773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.257203"
                                 y3="-0.68669"
                                 z3="0.109838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.868078"
                                 y3="-2.017197"
                                 z3="0.172464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.654323"
                                 y3="-0.189243"
                                 z3="0.19125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.249276"
                                 y3="0.477211"
                                 z3="-0.912385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.427758"
                                 y3="-0.403948"
                                 z3="1.361875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.585778"
                                 y3="0.925525"
                                 z3="-0.843105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.76546"
                                 y3="0.043466"
                                 z3="1.430407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.34847"
                                 y3="0.711176"
                                 z3="0.328864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.362832"
                                 y3="1.372598"
                                 z3="-1.711528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.396539"
                                 y3="2.143592"
                                 z3="-0.115099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.393147"
                                 y3="-0.054458"
                                 z3="1.742006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.82181"
                                 y3="1.031578"
                                 z3="1.626357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.007134"
                                 y3="1.197415"
                                 z3="-0.666348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.316753"
                                 y3="0.218887"
                                 z3="-2.011674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.52986"
                                 y3="-1.095879"
                                 z3="2.696902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.813211"
                                 y3="-2.05452"
                                 z3="1.339951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.928308"
                                 y3="-1.891111"
                                 z3="-0.858619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.396005"
                                 y3="-0.835473"
                                 z3="-0.959498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.181397"
                                 y3="-1.365993"
                                 z3="-0.338707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.415745"
                                 y3="3.7081"
                                 z3="-0.376429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.664076"
                                 y3="0.637751"
                                 z3="-1.824367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.975037"
                                 y3="-0.91388"
                                 z3="2.21956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.03255"
                                 y3="1.436246"
                                 z3="-1.703362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.349089"
                                 y3="-0.12584"
                                 z3="2.342029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.386182"
                                 y3="1.058905"
                                 z3="0.381718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.01619999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.600729 0.000000 9.391756 9.864980 0.000000 5.297500 2.808634 7.243436 0.000000 3.126042 7.886413 6.911786 5.568981 0.000000 6.684846 8.016479 2.903548 5.215848 4.214516 0.000000 5.434317 7.819185 4.306198 5.049731 2.793001 1.479512 0.000000 6.996333 8.198797 2.482852 5.503541 4.705538 1.487755 2.466704 0.000000 7.902432 9.305772 2.483947 6.517613 5.175177 1.485480 2.471555 2.442537 0.000000 4.264879 6.428619 5.309751 3.740338 2.402400 2.500945 1.525673 3.166339 3.791090 0.000000 8.393429 8.660997 1.472986 6.097460 6.221117 2.477278 3.813102 1.536682 2.872702 4.474197 0.000000 9.149657 9.695734 1.472396 7.008595 6.577342 2.472366 3.814055 2.868348 1.537678 4.926642 2.406111 0.000000 2.976212 4.152402 7.744195 2.327848 3.757478 5.188073 4.401442 5.543400 6.550226 2.876833 6.631305 7.477811 0.000000 4.820482 5.282897 5.355148 2.494217 3.697060 2.870905 2.558473 3.419117 4.216180 1.407912 4.369684 5.004695 2.508102 0.000000 4.270649 4.028442 6.639127 1.416807 4.158630 4.257258 3.818037 4.646746 5.612281 2.400469 5.538850 6.354814 1.427503 1.396683 0.000000 2.902322 6.529182 6.586490 4.168714 1.400467 3.801144 2.551643 4.304185 5.008286 1.431568 5.718971 6.256180 2.459245 2.451391 2.759958 0.000000 1.966708 5.549204 7.683006 3.631124 2.472783 4.964938 3.865718 5.358958 6.258824 2.482302 6.670038 7.399382 1.416638 2.857284 2.411487 1.417126 0.000000 3.605972 3.006659 8.900128 2.337562 5.141080 6.495288 5.827063 6.772836 7.866248 4.303983 7.716016 8.674084 1.468478 3.682659 2.327081 3.903596 2.685113 0.000000 4.920279 1.905059 8.565104 1.406942 5.982096 6.427213 6.054774 6.672737 7.769880 4.606438 7.369440 8.357277 2.263171 3.594163 2.238555 4.625424 3.673603 1.387656 0.000000 3.557996 3.515810 10.311313 3.762449 5.882507 7.850076 7.051527 8.103298 9.217751 5.533547 9.111304 10.097630 2.672459 5.096454 3.783162 4.846005 3.457752 1.485270 2.555864 0.000000 3.491020 4.493943 11.101406 4.719092 6.047648 8.463196 7.502319 8.900397 9.738527 6.041669 10.002157 10.740591 3.373924 5.786256 4.579010 5.192040 3.827058 2.523482 3.615117 1.419909 0.000000 4.381789 3.705555 11.050469 4.538678 6.859007 8.766994 8.054528 8.816593 10.193273 6.544365 9.754402 10.993497 3.739808 6.064104 4.743858 5.865368 4.495624 2.521676 3.251036 1.419388 2.445517 0.000000 4.261728 5.415109 12.461235 6.050450 7.120331 9.816562 8.807276 10.213748 11.093603 7.365581 11.340873 12.124646 4.722195 7.173584 5.964136 6.409427 5.040469 3.819260 4.848947 2.458275 1.411390 2.823198 0.000000 5.018920 4.781196 12.417055 5.911547 7.822564 10.080826 9.283392 10.142099 11.495996 7.784437 11.124187 12.350318 4.991318 7.400574 6.092604 6.967368 5.566432 3.819018 4.584576 2.458976 2.824115 1.412205 2.445234 0.000000 4.969313 5.541617 13.072133 6.558626 7.941468 10.557666 9.623070 10.781665 11.909683 8.147097 11.856757 12.873184 5.396041 7.885628 6.611730 7.206615 5.798774 4.329026 5.248085 2.843962 2.449909 2.449438 1.414622 1.413907 0.000000 5.736197 8.258021 4.798673 5.531075 3.037233 2.106041 1.108664 3.387829 2.534172 2.152066 4.574475 3.990985 4.846631 3.121696 4.318562 2.974832 4.265843 6.256423 6.511724 7.436422 7.706136 8.561262 9.001758 9.744951 9.945354 0.000000 5.351338 8.537621 4.596024 5.827773 2.425951 2.166869 1.114815 2.663185 2.938878 2.162928 4.136314 4.315771 4.871461 3.397727 4.525137 2.684490 4.076629 6.326602 6.716476 7.433076 7.865811 8.360086 9.093718 9.525825 9.859722 1.773176 0.000000 6.311691 7.355152 3.432917 4.751549 4.425245 2.123945 2.677293 1.105762 3.397784 2.816473 2.174312 3.857380 4.762675 2.901010 3.926575 3.826261 4.678990 5.915247 5.830634 7.217329 8.107718 7.837933 9.394906 9.164429 9.873311 3.736884 2.877547 0.000000 7.167545 9.093638 2.771532 6.415200 4.667548 2.157644 2.774220 1.118670 2.746555 3.682953 2.178630 3.308544 6.149691 4.249146 5.441846 4.582795 5.739002 7.440746 7.494227 8.683016 9.435949 9.364037 10.697073 10.635086 11.249947 3.658741 2.510108 1.798312 0.000000 8.114524 10.164781 2.768356 7.358827 5.179767 2.165436 2.791978 2.755693 1.118841 4.272938 3.313049 2.174997 7.130154 4.957737 6.340365 5.297691 6.644119 8.511850 8.547298 9.798063 10.284609 10.750117 11.597447 12.013407 12.405153 2.848758 2.830960 3.768326 2.586308 0.000000 7.953020 9.358500 3.432118 6.606335 5.259750 2.122043 2.688837 3.398580 1.106712 3.933147 3.860927 2.172248 6.615189 4.352219 5.705289 5.100860 6.325501 7.917430 7.835326 9.246602 9.632449 10.330743 10.987724 11.605780 11.907892 2.288874 3.314922 4.226712 3.760413 1.801123 0.000000 8.861774 9.096762 2.062445 6.670449 6.805740 3.441683 4.645000 2.191207 3.854214 5.219683 1.102326 3.333272 7.194634 5.122448 6.172146 6.345627 7.232165 8.215758 7.870902 9.562923 10.541967 10.070512 11.839558 11.423063 12.246133 5.497603 4.790885 2.561626 2.484648 4.098590 4.893333 0.000000 8.452890 7.920908 2.123114 5.457110 6.543151 2.756680 4.104775 2.178199 3.288789 4.498974 1.111729 2.681519 6.352802 4.052608 5.119718 5.823431 6.618910 7.305812 6.782628 8.746308 9.675296 9.387245 11.035641 10.785083 11.543591 4.812511 4.663505 2.485654 3.099371 4.003220 4.081093 1.809391 0.000000 9.216499 9.063759 2.122762 6.478018 6.884485 2.744610 4.098117 3.276700 2.177015 4.953142 2.677743 1.111709 7.247218 4.740003 6.007957 6.358063 7.364865 8.330134 7.865282 9.789045 10.449644 10.695342 11.853601 12.071721 12.605606 4.238032 4.820944 4.069839 3.992688 3.095509 2.481054 3.665090 2.470598 0.000000 10.062721 10.732951 2.062340 8.055942 7.359415 3.437780 4.649191 3.852897 2.191929 5.876949 3.333801 1.102506 8.496794 6.035137 7.395259 7.162303 8.359239 9.713395 9.407499 11.128863 11.719127 12.057212 13.101197 13.405534 13.891098 4.659143 5.058020 4.891930 4.098659 2.479422 2.557741 4.113340 3.666656 1.810713 0.000000 5.912421 5.588544 4.614875 2.815368 4.563007 2.495315 2.756256 3.069404 3.719806 2.162013 3.691195 4.234470 3.503064 1.092754 2.194071 3.439479 3.949989 4.512628 4.133232 5.976723 6.714169 6.891911 8.113845 8.262498 8.804483 3.283338 3.720720 2.741866 4.072052 4.616782 3.891159 4.527702 3.196624 3.819084 5.278160 0.000000 2.479401 8.067961 7.870399 5.993726 0.995603 5.197674 3.786107 5.613038 6.167183 3.247474 7.133589 7.570168 3.926348 4.421479 4.628797 1.975546 2.518867 5.166748 6.188389 5.663656 5.699852 6.587121 6.631651 7.409554 7.431931 3.990286 3.376553 5.244953 5.530672 6.136059 6.234462 7.660140 7.449259 7.872231 8.349135 5.372650 0.000000 3.390303 4.838248 10.751066 4.651132 5.602962 8.020708 7.002701 8.625372 9.203795 5.611726 9.756529 10.260542 3.232142 5.434828 4.359405 4.788539 3.555673 2.733969 3.776466 2.178698 1.095419 3.438093 2.176839 3.919508 3.442058 7.066128 7.418992 7.937416 9.169125 9.756359 8.992542 10.391141 9.440637 9.967028 11.191237 6.355449 5.307401 0.000000 4.883192 3.465011 10.652215 4.322222 7.060457 8.574811 8.011345 8.464276 10.034664 6.530041 9.295000 10.721220 3.877018 5.944550 4.659315 6.004250 4.737819 2.730109 3.138023 2.177613 3.437938 1.095724 3.918905 2.178276 3.442197 8.632830 8.314980 7.433492 9.028910 10.603291 10.272481 9.518616 8.905508 10.416641 11.807335 6.682127 6.883373 4.342534 0.000000 4.697017 6.294225 13.129379 6.860210 7.510049 10.400664 9.313738 10.903690 11.607462 7.933596 12.076462 12.703127 5.458269 7.836193 6.700243 6.924305 5.630402 4.695508 5.726065 3.447859 2.173812 3.918845 1.095666 3.439721 2.180705 9.395601 9.588047 10.145764 11.360806 12.086622 11.418568 12.627878 11.793122 12.443754 13.639653 8.785428 6.964379 2.502380 5.014556 0.000000 5.874246 5.306598 13.052554 6.641794 8.659720 10.838508 10.099786 10.781375 12.281720 8.612926 11.710402 13.082139 5.866976 8.201469 6.901745 7.820935 6.448470 4.694759 5.325758 3.448425 3.919706 2.174755 3.439926 1.095601 2.180236 10.630054 10.303643 9.760957 11.253479 12.785835 12.456542 11.923772 11.371935 12.809950 14.153843 9.027376 8.237238 5.015099 2.504422 4.348045 0.000000 5.800113 6.488504 14.144455 7.645429 8.851068 11.618017 10.650550 11.834018 12.963914 9.190356 12.925766 13.949726 6.472902 8.969284 7.704463 8.198038 6.803441 5.424707 6.321049 3.939660 3.442855 3.442807 2.181613 2.181193 1.095698 10.955427 10.848523 10.921717 12.271306 13.434975 12.953707 13.297643 12.626829 13.693673 14.963308 9.896348 8.274242 4.347212 4.348040 2.514411 2.514359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17Br2NO3</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="1.372826"
                                 y3="-3.013791"
                                 z3="0.212812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.598681"
                                 y3="3.459969"
                                 z3="-0.183837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.969268"
                                 y3="1.262296"
                                 z3="0.786945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.139023"
                                 y3="2.110659"
                                 z3="-0.31752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.725701"
                                 y3="-3.135122"
                                 z3="-0.18285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.604329"
                                 y3="-0.057822"
                                 z3="-0.25945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.684804"
                                 y3="-1.179137"
                                 z3="-0.552845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.780442"
                                 y3="0.165801"
                                 z3="1.200821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.924089"
                                 y3="-0.201882"
                                 z3="-0.925883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.217566"
                                 y3="-0.792963"
                                 z3="-0.392334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.656816"
                                 y3="1.40518"
                                 z3="1.440198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.780048"
                                 y3="1.046974"
                                 z3="-0.657279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.581673"
                                 y3="-0.169597"
                                 z3="-0.16465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.804691"
                                 y3="0.552273"
                                 z3="-0.438052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.438337"
                                 y3="0.816832"
                                 z3="-0.320537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.238045"
                                 y3="-1.822866"
                                 z3="-0.221375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.139592"
                                 y3="-1.513902"
                                 z3="-0.099291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.86008"
                                 y3="0.547455"
                                 z3="-0.075548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.519875"
                                 y3="1.889946"
                                 z3="-0.16254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.239318"
                                 y3="0.010981"
                                 z3="0.050639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.796006"
                                 y3="-0.798799"
                                 z3="-0.974298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.03462"
                                 y3="0.329074"
                                 z3="1.18244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.116285"
                                 y3="-1.285628"
                                 z3="-0.865286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.356121"
                                 y3="-0.156991"
                                 z3="1.290596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.900855"
                                 y3="-0.967335"
                                 z3="0.267981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.852818"
                                 y3="-1.49606"
                                 z3="-1.601877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.894173"
                                 y3="-2.077905"
                                 z3="0.072608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.788402"
                                 y3="0.316195"
                                 z3="1.665521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.256539"
                                 y3="-0.722091"
                                 z3="1.687033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.47577"
                                 y3="-1.104506"
                                 z3="-0.561573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.767599"
                                 y3="-0.312358"
                                 z3="-2.015891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.874114"
                                 y3="1.538542"
                                 z3="2.512634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.140555"
                                 y3="2.308642"
                                 z3="1.048827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.28834"
                                 y3="1.936778"
                                 z3="-1.107133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.794204"
                                 y3="0.931808"
                                 z3="-1.074105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.556503"
                                 y3="1.335579"
                                 z3="-0.561834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.975092"
                                 y3="-3.771717"
                                 z3="-0.032654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.1940"
                                 y3="-1.040578"
                                 z3="-1.85695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.611342"
                                 y3="0.950091"
                                 z3="1.979801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.533557"
                                 y3="-1.907501"
                                 z3="-1.665062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.956868"
                                 y3="0.093508"
                                 z3="2.1719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.925972"
                                 y3="-1.345078"
                                 z3="0.35165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 Br 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.01619999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2132540 0.0843478 0.0632093</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= 16653 NPrTT= 83982 LenC2= 13673 LenP2D= 42623.</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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.72259664766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.27296764038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.449629007278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.79001423542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.517046595035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.01265313136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222638895944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.01705869488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004405563521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03497288408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017914189195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03590366036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000930776288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03602115818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117497821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03607874164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057583452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608512057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006378937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608689093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001770354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608734561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608741316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608742106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608742184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608742189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.03608742193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1040.03608742</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">1.017337119213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.381303466243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.339886064176e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290091.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267922 IEndB=      267922 NGot=   939524096 MDV=    97053814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053814 LenY=    96971577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523386 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854034878.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.05D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 128 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.04D+02 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.68D+00 2.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.08D-03 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.23D-07 5.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.94D-11 3.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.25D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 623 with 129 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 262.76 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">360.964 1.416 266.712 20.717 8.505 160.618</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">573.000 4.550 532.255 46.026 25.448 292.259</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">PT5083.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T17:22:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.84527 -18.80551 -18.75896 -14.00114 -10.01370 -9.98863 -9.97709 -9.97647 -9.94699 -9.94289 -9.94047 -9.94005 -9.93327 -9.93290 -9.93084 -9.92623 -9.92328 -9.92180 -9.91403 -9.91399 -9.91393 -9.91319 -9.91312 -1.03746 -0.98696 -0.93256 -0.84812 -0.81384 -0.79682 -0.78104 -0.76915 -0.74963 -0.70427 -0.70032 -0.68783 -0.68167 -0.67493 -0.64617 -0.59993 -0.58926 -0.58599 -0.56963 -0.55441 -0.54055 -0.51883 -0.51066 -0.50596 -0.48682 -0.46722 -0.44709 -0.44472 -0.42834 -0.42446 -0.42170 -0.42030 -0.41355 -0.40622 -0.40285 -0.39901 -0.39031 -0.38575 -0.37998 -0.37771 -0.37002 -0.36052 -0.35458 -0.35125 -0.34218 -0.33713 -0.33033 -0.31962 -0.31761 -0.31413 -0.31099 -0.30988 -0.30796 -0.29979 -0.27972 -0.27659 -0.27581 -0.26193 -0.25752 -0.23320 -0.23050 -0.20617 -0.20425 -0.20304 -0.17687</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.07264 -0.06774 -0.05744 -0.04642 -0.04456 -0.03546 -0.00138 0.01397 0.03683 0.03796 0.04682 0.04939 0.05054 0.05332 0.06902 0.07998 0.08537 0.09041 0.09550 0.09723 0.10254 0.10819 0.11398 0.11881 0.12648 0.12843 0.13267 0.13659 0.13877 0.14460 0.15159 0.15850 0.15993 0.16416 0.16735 0.17395 0.17528 0.18688 0.18968 0.19378 0.20024 0.20139 0.20317 0.20516 0.20709 0.21260 0.21707 0.23173 0.23524 0.24456 0.25840 0.26129 0.27100 0.27706 0.27950 0.29086 0.29648 0.30254 0.30784 0.31234 0.31635 0.32055 0.32418 0.32784 0.33092 0.33632 0.34279 0.34607 0.35186 0.35542 0.36013 0.36661 0.36762 0.37039 0.37240 0.37606 0.37896 0.38061 0.39146 0.39523 0.39811 0.40432 0.40773 0.40930 0.41421 0.41722 0.42478 0.42636 0.42945 0.43350 0.44202 0.45164 0.46070 0.46426 0.46512 0.47233 0.47860 0.48627 0.50040 0.50344 0.50884 0.51770 0.52962 0.53450 0.53885 0.56391 0.59026 0.59169 0.59985 0.60291 0.61019 0.62148 0.63066 0.65770 0.66398 0.68049 0.68858 0.71130 0.71715 0.73565 0.74235 0.74393 0.76927 0.78029 0.80758 0.82971 0.84324 0.85054 0.85356 0.87584 0.89047 0.90070 0.90251 0.91684 0.91919 0.92023 0.92878 0.94850 0.95983 0.96232 0.96632 0.99590 1.00736 1.02045 1.03740 1.05398 1.05638 1.07671 1.08540 1.10283 1.10910 1.11359 1.12807 1.14348 1.14538 1.14864 1.16099 1.17188 1.18566 1.20228 1.23087 1.24220 1.25619 1.26777 1.33046 1.38047 1.40656 1.48406 1.48805 1.53629 1.70468 1.71371 1.79305 8.23203 8.80903 22.27442 22.41141 22.47687 22.48024 22.54013 22.54687 22.54943 22.55941 22.58531 22.59037 22.62481 22.64498 22.65626 22.67014 22.67770 22.72293 22.74357 22.77170 22.79752 31.53337 41.50288 41.52407 41.53780</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br Br O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.027156 0.075820 -0.245359 -0.199320 -0.413468 -0.123520 -0.453169 -0.347937 -0.343140 0.341905 -0.322580 -0.318711 0.264129 -0.524364 0.220957 0.167509 -0.649324 0.352313 -0.329200 0.309210 -0.385803 -0.384012 -0.222960 -0.226877 -0.240319 0.230886 0.238239 0.226418 0.203533 0.193330 0.212427 0.217078 0.192445 0.192610 0.214777 0.307034 0.352243 0.253166 0.247997 0.228784 0.228966 0.231134</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br Br O O O N 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="25">0.027156 0.075820 -0.245359 -0.199320 -0.061225 -0.123520 0.015955 0.082014 0.062617 0.341905 0.086943 0.088676 0.264129 -0.217330 0.220957 0.167509 -0.649324 0.352313 -0.329200 0.309210 -0.132638 -0.136016 0.005825 0.002089 -0.009185</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">6.70186762e-01 -7.67009720e-01 -1.83644767e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.60964032e+02 1.41588661e+00 2.66712323e+02 2.07171450e+01 8.50549122e+00 1.60618493e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.0419 -2.7955 -0.0005 -0.0002 0.0003 2.4845 11.4825 25.8104 35.3048</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">0.7791 25.7440 35.2700 37.9561 43.2488 56.1182 75.6786 97.9002 104.2762 128.5754 140.1819 160.9598 190.8476 208.9621 220.8384 237.3549 249.7189 275.3564 288.9587 300.0539 315.9179 352.4254 362.6800 394.6651 404.4215 411.3635 436.2676 455.8172 462.3814 467.9208 494.6787 500.3768 542.2815 572.9936 602.2343 605.4899 623.8729 651.4381 668.9576 680.8003 704.7985 734.6134 760.4300 775.4542 784.0611 806.9138 815.6190 841.3754 853.8476 885.6438 906.7608 918.6765 926.4979 937.2317 977.7926 986.9243 989.1854 997.4886 1000.6533 1026.8920 1027.8450 1052.5582 1056.5222 1077.5112 1082.4578 1087.2091 1104.2629 1126.3333 1132.6039 1144.2439 1153.2371 1173.3837 1189.3356 1189.7819 1214.3183 1224.2947 1260.6793 1272.5383 1285.3387 1293.8794 1309.3751 1318.5096 1332.3950 1342.3356 1357.1910 1370.7653 1372.0854 1382.0412 1390.3568 1417.9895 1432.2915 1443.3745 1445.7549 1450.2231 1452.4737 1462.9422 1473.0226 1475.1318 1556.4393 1563.9773 1585.5083 1617.4172 1625.7277 2870.0546 2878.1762 2908.9637 2950.8421 2955.1618 2996.2713 3026.4295 3036.8440 3081.8129 3085.2123 3125.8168 3132.2930 3144.0511 3153.1446 3166.9691 3172.6596 3463.3497</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.6436 5.4897 5.8557 3.6054 5.3912 5.7090 8.6488 8.9691 8.2386 7.4580 5.4573 5.5617 7.5424 8.7506 5.9585 2.4377 3.7585 4.7802 5.2056 5.0912 2.1733 6.8373 6.7740 2.0035 2.8555 5.9154 6.2250 1.1389 5.2284 2.8939 8.3469 5.5305 4.5476 3.8426 2.8022 7.0508 7.0570 3.8660 6.5786 6.7174 1.7588 6.8274 2.8994 4.1612 3.8284 3.8824 5.8013 1.6072 1.2447 2.3435 3.7088 1.3949 1.8812 4.3045 1.3856 1.9075 6.2351 1.3180 2.7083 2.3882 2.1656 2.0028 5.4443 2.5623 2.6676 3.4149 2.2077 1.9288 2.6507 2.6528 3.2736 1.0533 1.1136 1.0683 1.4023 1.2959 2.6831 1.5328 1.5496 1.2797 2.2173 1.7960 1.3886 1.3521 1.4407 1.2745 6.5503 1.6098 5.1402 4.5396 2.2840 1.0824 1.2107 1.1068 1.3940 1.3373 1.6167 2.3873 8.7782 8.8038 6.1141 6.4265 9.0510 1.0700 1.0692 1.0675 1.0670 1.0669 1.0904 1.0900 1.0901 1.0958 1.0973 1.0846 1.0878 1.0927 1.0970 1.1018 1.0927 1.0644</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0000 0.0021 0.0043 0.0031 0.0059 0.0106 0.0292 0.0506 0.0528 0.0726 0.0632 0.0849 0.1619 0.2251 0.1712 0.0809 0.1381 0.2135 0.2561 0.2701 0.1278 0.5003 0.5250 0.1839 0.2752 0.5898 0.6981 0.1394 0.6586 0.3733 1.2034 0.8158 0.7879 0.7433 0.5988 1.5230 1.6183 0.9666 1.7345 1.8344 0.5147 2.1708 0.9878 1.4743 1.3866 1.4894 2.2738 0.6704 0.5346 1.0830 1.7967 0.6936 0.9514 2.2278 0.7805 1.0947 3.5946 0.7727 1.5978 1.4838 1.3480 1.3073 3.5805 1.7528 1.8416 2.3783 1.5861 1.4417 2.0034 2.0464 2.5652 0.8545 0.9281 0.8910 1.2183 1.1445 2.5124 1.4624 1.5083 1.2622 2.2398 1.8396 1.4525 1.4354 1.5635 1.4110 7.2657 1.8116 5.8544 5.3780 2.7606 1.3286 1.4910 1.3715 1.7327 1.6863 2.0668 3.0607 12.5291 12.6877 9.0556 9.9053 14.0943 5.1927 5.2187 5.3223 5.4742 5.4895 5.7675 5.8821 5.9232 6.1317 6.1541 6.2438 6.2884 6.3638 6.4260 6.5109 6.4802 7.5225</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0956 0.3401 0.0874 0.0903 0.0960 0.3003 0.6573 0.8782 0.7409 2.1044 0.6289 2.1752 0.4375 0.5736 0.1157 2.4542 0.8552 3.6036 0.0996 7.4061 13.3811 3.3386 4.1807 0.5566 0.0517 3.7437 8.6605 115.6715 3.5595 0.5552 1.3030 3.3793 0.7847 6.4190 6.8039 0.3356 2.5241 64.9306 8.1653 4.1064 56.3669 0.7362 47.0187 1.4493 7.0414 21.2143 45.8193 1.1932 0.1461 15.5972 6.7416 25.3259 5.6254 13.9896 0.2585 0.9031 0.8312 0.2342 35.9905 8.2333 14.3924 21.6873 29.6503 77.0274 90.4697 46.0748 1.6870 76.1831 81.7053 3.0541 39.3590 0.0014 0.7136 1.5749 92.2024 44.2423 36.1644 17.8831 36.4977 0.0647 73.4837 50.0538 15.5951 20.5252 6.5962 4.2702 3.1393 10.3348 130.3137 5.2351 10.0488 2.6773 4.2909 11.6743 11.7530 8.6593 6.9656 7.2984 10.6671 10.9570 1.8884 5.6894 11.7899 56.5524 110.3717 44.9639 27.6520 96.4007 13.0923 46.0922 32.9666 42.2057 39.8360 1.7654 0.7334 22.6606 32.4392 19.2499 4.8851 49.8337</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">35 35 8 8 8 7 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</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000001365 -0.000002423 0.000006202</array>
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                        id="a2"
                        x3="-2.887928"
                        y3="-3.617096"
                        z3="0.344161"/>
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                        x3="6.599518"
                        y3="-0.979987"
                        z3="0.937334"/>
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                        id="a4"
                        x3="-0.481322"
                        y3="-2.20441"
                        z3="0.026369"/>
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                        id="a5"
                        x3="1.188212"
                        y3="3.085897"
                        z3="-0.46236"/>
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                        x3="4.17848"
                        y3="0.125621"
                        z3="-0.223182"/>
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                        x3="3.215493"
                        y3="1.172131"
                        z3="-0.631139"/>
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                        x3="4.374991"
                        y3="0.077277"
                        z3="1.250745"/>
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                        z3="-0.918233"/>
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                        x3="1.765016"
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                        z3="-0.409156"/>
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                        x3="5.298793"
                        y3="-1.094184"
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                        x3="6.390352"
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                        x3="-1.007119"
                        y3="0.060939"
                        z3="-0.076623"/>
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                        x3="1.402054"
                        y3="-0.601211"
                        z3="-0.295755"/>
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                        id="a15"
                        x3="0.047508"
                        y3="-0.899529"
                        z3="-0.13164"/>
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                        x3="0.749359"
                        y3="1.761186"
                        z3="-0.34464"/>
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                        x3="-0.614774"
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                        z3="-0.170773"/>
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                        z3="-0.912385"/>
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                        x3="-4.427758"
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                        z3="-0.843105"/>
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                        z3="0.328864"/>
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                        y3="1.372598"
                        z3="-1.711528"/>
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                        z3="-0.115099"/>
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                        id="a28"
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                        y3="-0.054458"
                        z3="1.742006"/>
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                        id="a29"
                        x3="4.82181"
                        y3="1.031578"
                        z3="1.626357"/>
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                        id="a30"
                        x3="6.007134"
                        y3="1.197415"
                        z3="-0.666348"/>
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                        id="a31"
                        x3="5.316753"
                        y3="0.218887"
                        z3="-2.011674"/>
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                        id="a32"
                        x3="5.52986"
                        y3="-1.095879"
                        z3="2.696902"/>
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                        id="a33"
                        x3="4.813211"
                        y3="-2.05452"
                        z3="1.339951"/>
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                        id="a34"
                        x3="5.928308"
                        y3="-1.891111"
                        z3="-0.858619"/>
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                        id="a35"
                        x3="7.396005"
                        y3="-0.835473"
                        z3="-0.959498"/>
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                        id="a36"
                        x3="2.181397"
                        y3="-1.365993"
                        z3="-0.338707"/>
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                        id="a37"
                        x3="0.415745"
                        y3="3.7081"
                        z3="-0.376429"/>
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                        id="a38"
                        x3="-3.664076"
                        y3="0.637751"
                        z3="-1.824367"/>
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                        id="a39"
                        x3="-3.975037"
                        y3="-0.91388"
                        z3="2.21956"/>
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                        id="a40"
                        x3="-6.03255"
                        y3="1.436246"
                        z3="-1.703362"/>
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                        id="a41"
                        x3="-6.349089"
                        y3="-0.12584"
                        z3="2.342029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.386182"
                        y3="1.058905"
                        z3="0.381718"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.01619999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17Br2NO3/c20-17-16-14(25-19(21)15(16)12-4-2-1-3-5-12)10-13(18(17)23)11-22-6-8-24-9-7-22/h1-5,10,23H,6-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,21,22,8,9,11,12,14,7,20,10,15,18,13,17,16,19,1,2,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42BrBrOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s3s8;s3s9;;s10;s4s13s14;s5s10;s1s13s16;s13;s2s4s18;s18;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s5;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
