<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259178</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.68382"
                        y3="0.56799"
                        z3="0.1962"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.00742"
                        y3="-3.19311"
                        z3="-1.99695"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.62931"
                        y3="-1.04958"
                        z3="2.18782"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6861"
                        y3="1.14772"
                        z3="-1.72423"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.97719"
                        y3="1.79991"
                        z3="1.26677"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.0424"
                        y3="0.34304"
                        z3="0.36734"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.78863"
                        y3="1.09138"
                        z3="0.03391"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.07158"
                        y3="1.42106"
                        z3="0.71402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0320"
                        y3="-1.82403"
                        z3="0.31986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.38356"
                        y3="-1.09116"
                        z3="-0.98183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14386"
                        y3="-0.87525"
                        z3="1.11211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.68913"
                        y3="0.26172"
                        z3="-0.90698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.35975"
                        y3="0.98228"
                        z3="0.98532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.49394"
                        y3="0.22439"
                        z3="0.34323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.50921"
                        y3="1.99603"
                        z3="-1.11381"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.83036"
                        y3="0.66639"
                        z3="0.5193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.26834"
                        y3="-0.92883"
                        z3="-0.40849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90258"
                        y3="-0.03984"
                        z3="-0.04993"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.34831"
                        y3="-1.6223"
                        z3="-0.97226"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.66381"
                        y3="-1.19461"
                        z3="-0.80257"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9794"
                        y3="1.44128"
                        z3="1.82773"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51411"
                        y3="2.38922"
                        z3="0.37318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.49947"
                        y3="-2.77753"
                        z3="0.1351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92991"
                        y3="-2.09234"
                        z3="0.90925"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.4749"
                        y3="-0.95668"
                        z3="-1.10931"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.04274"
                        y3="-1.6427"
                        z3="-1.87993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02229"
                        y3="0.40971"
                        z3="1.88609"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.71765"
                        y3="1.97503"
                        z3="1.34895"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3573"
                        y3="1.60773"
                        z3="-1.6750"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29849"
                        y3="3.03905"
                        z3="-0.83672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.37799"
                        y3="1.98058"
                        z3="-1.80063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.23802"
                        y3="-1.27401"
                        z3="-0.55665"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49752"
                        y3="-1.74674"
                        z3="-1.24648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.93049"
                        y3="2.08048"
                        z3="1.36629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C13H14Br2N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.95869999999985</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/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/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-16079.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=000259178.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259178</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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="34">3 3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 17 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 19 11 12 16 34 8 11 12 8 13 15 21 22 10 11 23 24 12 25 26 14 27 28 16 17 29 30 31 18 19 32 20 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8981 1.9062 1.2051 1.2054 1.3657 0.9987 1.4916 1.4315 1.4314 1.489 1.4953 1.4879 1.1177 1.1177 1.5346 1.5221 1.1077 1.1071 1.5225 1.107 1.1077 1.5077 1.1194 1.1162 1.4186 1.3949 1.103 1.0996 1.1076 1.4044 1.4018 1.0967 1.3989 1.3936 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">16 8 8 11 8 8 13 6 6 6 7 7 21 10 10 10 11 11 23 9 9 9 12 12 25 3 3 6 4 4 6 7 7 7 14 14 27 13 13 16 7 7 7 29 29 30 5 5 14 14 14 19 1 1 16 2 2 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 11 12 12 13 15 15 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 9 9 6 10 10 14 27 28 27 28 28 16 17 17 29 30 31 30 31 31 14 18 18 19 32 32 16 20 20 17 20 20 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">112.9759 122.7035 122.8249 112.5084 112.7836 112.3039 113.0137 107.1346 107.3585 107.3048 112.8339 113.18 108.7129 106.1109 112.3179 112.4273 110.0531 110.3183 105.6708 106.1503 112.4299 112.3001 110.3273 109.9962 105.6917 123.8663 128.579 107.521 124.1061 128.3863 107.4774 110.0872 108.5295 112.8707 108.2013 110.1589 106.8246 119.9483 121.5617 118.4787 109.0239 114.73 108.8173 108.1562 107.2062 108.6521 115.3298 123.8566 120.8136 120.0729 119.0098 120.9147 120.1893 119.6218 120.1888 119.0827 119.1529 121.7644 118.6815 120.319 120.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">34 34 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 15 15 15 8 8 8 15 15 15 8 8 8 13 13 13 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 7 7 27 27 28 28 13 13 17 17 13 13 16 16 5 5 14 14 14 14 32 32 1 1 16 16 2 2 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">14 18 7 21 22 7 21 22 3 9 3 9 4 10 4 10 6 21 22 6 21 22 14 27 28 14 27 28 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 3 6 3 6 3 6 4 6 4 6 4 6 16 17 16 17 16 17 5 18 5 18 19 32 19 32 1 20 1 20 2 20 2 20 19 33 19 33 18 33 18 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-179.8564 0.2023 86.5129 -34.9424 -151.6514 -76.3418 162.203 45.4939 12.5941 -169.3585 177.0397 -4.9129 -12.519 169.3334 -176.9429 4.9096 -123.0837 -5.1424 118.842 107.8201 -134.2386 -10.2542 161.4668 43.2154 -74.9938 -69.804 171.9446 53.7354 -170.8466 67.7072 -54.2271 60.177 -61.2692 176.7965 -0.0015 -120.718 120.2339 -120.2914 118.9922 -0.056 120.6768 -0.0397 -119.0879 -179.2349 2.8392 -57.4852 124.5889 58.7322 -119.1937 179.1205 -2.8363 -58.814 119.2292 57.4005 -124.5564 138.3757 -42.8662 -103.1711 75.587 13.2703 -167.9717 -1.1316 178.8116 -179.9277 0.0155 -178.8842 1.6922 -0.1085 -179.532 -0.0933 179.9644 179.9684 0.0261 -179.8899 0.165 -0.4775 179.5774 -179.9171 0.0927 0.0255 -179.9647 179.9337 -0.0762 -0.1212 179.8689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10731 NPrTT= 53733 LenC2= 9720 LenP2D= 31316.</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= 230 RedAO= T EigKep= 4.54D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 19 out of a maximum of 191</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="96">0.00053 0.00167 0.00397 0.00413 0.00518 0.00660 0.00800 0.01105 0.01189 0.01549 0.01890 0.01993 0.02008 0.02037 0.02080 0.02107 0.02122 0.02138 0.02150 0.02580 0.03264 0.03904 0.04559 0.04805 0.05267 0.05338 0.05712 0.06317 0.06464 0.07000 0.07242 0.08571 0.08666 0.08933 0.10361 0.10668 0.11250 0.13078 0.13652 0.15326 0.15432 0.15974 0.15982 0.16094 0.16465 0.18060 0.18385 0.21480 0.22424 0.22716 0.23090 0.23516 0.24019 0.24705 0.24906 0.24987 0.25006 0.25017 0.25339 0.25471 0.26377 0.26650 0.27928 0.28711 0.29211 0.30107 0.30968 0.31670 0.31941 0.31987 0.32051 0.32830 0.32852 0.32859 0.32926 0.32938 0.33196 0.33431 0.33733 0.33976 0.34282 0.34395 0.34714 0.37194 0.39703 0.40883 0.41157 0.42451 0.45289 0.45929 0.46951 0.47732 0.48917 0.52010 0.94734 1.01551</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05164317D-07.</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">0.00189700 0.00000173 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000318 0.00000280 0.00000280</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.72489 3.71718 2.37063 2.37407 2.63824 1.87945 2.85596 2.67742 2.66943 2.71533 2.75427 2.77863 2.08860 2.08475 2.92607 2.89896 2.08587 2.08475 2.89871 2.08531 2.08565 2.90647 2.09262 2.09735 2.68700 2.66306 2.09434 2.09986 2.08373 2.67522 2.66251 2.06527 2.66234 2.66030 2.06335 1.92794 2.15162 2.15325 1.97778 2.10151 2.11329 2.06777 2.01537 1.82172 1.84253 1.93804 1.92207 1.91899 1.84022 1.97094 1.98035 1.89598 1.90499 1.86950 1.83927 1.97786 1.97362 1.90303 1.89911 1.86920 2.16987 2.23103 1.88228 2.16872 2.22941 1.88503 2.01160 1.90900 1.92450 1.87930 1.88441 1.84749 2.07455 2.13178 2.07676 1.94340 1.95342 1.91286 1.87915 1.87007 1.90251 2.04026 2.15977 2.08315 2.09965 2.06800 2.11553 2.06555 2.08555 2.13207 2.08016 2.07629 2.12673 2.04796 2.11194 2.12328 3.11974 -0.01707 1.66387 -0.46868 -2.49181 -1.44039 2.71026 0.68712 0.04517 -3.09406 -3.13038 0.01358 -0.03001 3.10491 -3.13761 -0.00269 -1.49577 0.57334 2.70313 1.68438 -2.52970 -0.39991 1.78641 -0.33336 -2.35814 -1.39275 2.77067 0.74588 -2.31974 1.85913 -0.25377 0.85968 -1.24463 2.92565 0.01641 -2.06302 2.08873 -2.05125 2.15250 0.02107 2.10025 0.02082 -2.11062 3.12568 -0.01838 -1.04034 2.09878 0.99254 -2.15152 3.12550 -0.00911 -1.02912 2.11946 1.00406 -2.13055 3.05292 -0.10419 -1.09451 2.03157 0.89301 -2.26410 -0.01734 3.11970 3.13928 -0.00687 -3.11442 0.03150 0.01164 -3.12563 0.00022 3.13510 -3.13648 -0.00160 3.12815 -0.00815 -0.01789 3.12900 3.14000 -0.00194 0.00519 -3.13675 -3.13664 0.00531 -0.00033 -3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00004 0.00007 -0.00003 -0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00009 -0.00002 0.00011 0.00007 0.00006 0.00004 -0.00004 -0.00011 0.00000 0.00001 0.00001 -0.00009 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 0.00025 -0.00019 -0.00003 -0.00001 0.00016 -0.00020 0.00017 -0.00005 -0.00005 -0.00007 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00004 0.00000 0.00007 0.00003 -0.00006 0.00004 -0.00004 0.00001 0.00004 0.00000 -0.00003 0.00007 0.00005 -0.00013 0.00005 0.00007 -0.00007 0.00000 0.00024 -0.00010 -0.00005 -0.00008 -0.00010 0.00009 0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00004 -0.00006 -0.00003 0.00009 -0.00003 0.00000 0.00003 -0.00008 0.00000 0.00007 0.00047 0.00048 0.00029 0.00031 0.00040 -0.00065 -0.00063 -0.00054 -0.00039 -0.00067 0.00046 0.00018 0.00030 0.00073 -0.00056 -0.00013 -0.00087 -0.00088 -0.00095 -0.00131 -0.00132 -0.00139 0.00054 0.00050 0.00041 0.00097 0.00093 0.00084 0.00242 0.00242 0.00240 0.00198 0.00199 0.00197 0.00008 0.00017 0.00006 0.00012 0.00020 0.00010 0.00006 0.00014 0.00004 -0.00045 -0.00016 -0.00044 -0.00015 -0.00042 -0.00013 0.00047 0.00002 0.00042 -0.00003 0.00048 0.00003 -0.00149 -0.00137 -0.00150 -0.00138 -0.00148 -0.00136 0.00024 0.00023 0.00012 0.00012 -0.00018 0.00006 -0.00006 0.00018 -0.00017 -0.00011 -0.00017 -0.00010 -0.00003 -0.00001 -0.00028 -0.00026 0.00009 0.00005 0.00002 -0.00001 0.00005 0.00009 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00004 0.00002 -0.00006 -0.00009 -0.00003 -0.00002 0.00004 -0.00008 0.00021 -0.00011 -0.00017 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00002 -0.00009 0.00003 0.00005 0.00003 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00007 -0.00002 0.00001 0.00004 0.00023 -0.00022 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00006 0.00008 -0.00003 0.00003 0.00000 0.00004 0.00003 -0.00006 -0.00005 0.00001 0.00006 -0.00007 0.00006 -0.00001 -0.00004 0.00008 -0.00007 -0.00001 -0.00001 0.00004 -0.00004 -0.00013 0.00014 -0.00006 0.00008 0.00012 -0.00016 0.00008 -0.00011 0.00004 0.00003 -0.00001 -0.00008 0.00007 -0.00005 0.00005 -0.00005 0.00007 -0.00002 0.00002 -0.00010 0.00008 0.00003 0.00001 -0.00003 0.00000 0.00006 -0.00006 0.00006 -0.00005 -0.00001 0.00094 0.00108 0.00088 0.00091 0.00095 0.00061 0.00064 0.00069 -0.00008 0.00002 0.00016 0.00026 0.00002 -0.00016 -0.00022 -0.00040 -0.00003 -0.00002 -0.00003 -0.00011 -0.00009 -0.00011 -0.00021 -0.00033 -0.00019 -0.00014 -0.00026 -0.00012 0.00155 0.00145 0.00145 0.00147 0.00137 0.00138 -0.00022 -0.00033 -0.00027 -0.00028 -0.00040 -0.00033 -0.00025 -0.00036 -0.00030 0.00010 -0.00001 0.00014 0.00003 0.00007 -0.00004 0.00018 0.00037 0.00029 0.00048 0.00027 0.00046 0.00079 0.00078 0.00094 0.00094 0.00086 0.00085 0.00020 0.00007 0.00021 0.00008 -0.00006 -0.00013 -0.00007 -0.00013 -0.00039 -0.00016 -0.00025 -0.00002 -0.00012 0.00000 -0.00005 0.00007 0.00019 0.00027 -0.00005 0.00004 0.00018 0.00010 0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00005 0.00000 0.00005 -0.00002 0.00003 0.00002 0.00000 -0.00019 0.00021 -0.00010 -0.00016 -0.00013 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00001 -0.00010 0.00005 0.00005 -0.00001 -0.00003 0.00008 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00048 -0.00042 -0.00003 -0.00003 0.00023 -0.00018 0.00021 -0.00003 -0.00012 -0.00013 0.00011 -0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00007 0.00000 -0.00004 0.00007 -0.00006 0.00002 -0.00001 0.00003 0.00011 -0.00013 0.00003 -0.00005 0.00005 0.00000 -0.00014 0.00011 0.00002 0.00013 -0.00001 -0.00011 0.00015 -0.00019 0.00004 0.00027 -0.00011 -0.00013 -0.00001 -0.00015 0.00014 0.00000 0.00007 -0.00007 0.00002 -0.00014 0.00012 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00002 -0.00002 -0.00004 0.00006 0.00141 0.00156 0.00117 0.00122 0.00135 -0.00004 0.00001 0.00015 -0.00047 -0.00064 0.00062 0.00044 0.00032 0.00058 -0.00079 -0.00053 -0.00091 -0.00090 -0.00098 -0.00142 -0.00141 -0.00150 0.00032 0.00016 0.00022 0.00083 0.00067 0.00073 0.00396 0.00387 0.00385 0.00346 0.00337 0.00335 -0.00013 -0.00016 -0.00021 -0.00016 -0.00019 -0.00024 -0.00019 -0.00022 -0.00026 -0.00035 -0.00017 -0.00031 -0.00012 -0.00035 -0.00016 0.00066 0.00039 0.00072 0.00045 0.00075 0.00049 -0.00071 -0.00059 -0.00055 -0.00044 -0.00062 -0.00051 0.00044 0.00030 0.00033 0.00019 -0.00025 -0.00007 -0.00013 0.00005 -0.00056 -0.00027 -0.00041 -0.00012 -0.00015 -0.00001 -0.00033 -0.00019 0.00028 0.00032 -0.00002 0.00002 0.00023 0.00018 0.00009 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.72494 3.71718 2.37068 2.37406 2.63827 1.87947 2.85596 2.67724 2.66964 2.71522 2.75411 2.77850 2.08868 2.08475 2.92608 2.89896 2.08587 2.08474 2.89866 2.08528 2.08566 2.90637 2.09267 2.09740 2.68698 2.66303 2.09442 2.09984 2.08369 2.67520 2.66249 2.06526 2.66237 2.66027 2.06335 1.92794 2.15210 2.15283 1.97776 2.10147 2.11352 2.06759 2.01558 1.82169 1.84242 1.93791 1.92219 1.91893 1.84026 1.97097 1.98036 1.89598 1.90492 1.86950 1.83922 1.97793 1.97356 1.90304 1.89910 1.86923 2.16998 2.23090 1.88231 2.16867 2.22946 1.88504 2.01146 1.90911 1.92452 1.87943 1.88440 1.84738 2.07470 2.13159 2.07679 1.94367 1.95331 1.91273 1.87914 1.86991 1.90265 2.04026 2.15983 2.08308 2.09967 2.06786 2.11565 2.06552 2.08553 2.13212 2.08012 2.07634 2.12671 2.04795 2.11189 2.12335 3.12115 -0.01551 1.66503 -0.46746 -2.49046 -1.44042 2.71027 0.68727 0.04470 -3.09470 -3.12976 0.01402 -0.02968 3.10548 -3.13839 -0.00322 -1.49668 0.57244 2.70214 1.68296 -2.53110 -0.40140 1.78673 -0.33320 -2.35792 -1.39192 2.77134 0.74661 -2.31578 1.86301 -0.24992 0.86314 -1.24126 2.92900 0.01628 -2.06318 2.08852 -2.05141 2.15231 0.02083 2.10006 0.02060 -2.11088 3.12533 -0.01855 -1.04064 2.09867 0.99219 -2.15169 3.12615 -0.00872 -1.02840 2.11991 1.00481 -2.13006 3.05222 -0.10478 -1.09506 2.03112 0.89239 -2.26461 -0.01690 3.11999 3.13961 -0.00668 -3.11466 0.03144 0.01151 -3.12558 -0.00035 3.13484 -3.13690 -0.00172 3.12800 -0.00816 -0.01822 3.12881 3.14028 -0.00162 0.00517 -3.13673 -3.13641 0.00549 -0.00025 -3.14153</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000078 0.000017 0.008159 0.001897</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">-2.260764e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 17 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 19 11 12 16 34 8 11 12 8 13 15 21 22 10 11 23 24 12 25 26 14 27 28 16 17 29 30 31 18 19 32 20 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9711 1.967 1.2545 1.2563 1.3961 0.9946 1.5113 1.4168 1.4126 1.4369 1.4575 1.4704 1.1052 1.1032 1.5484 1.5341 1.1038 1.1032 1.5339 1.1035 1.1037 1.538 1.1074 1.1099 1.4219 1.4092 1.1083 1.1112 1.1027 1.4157 1.4089 1.0929 1.4089 1.4078 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">16 8 8 11 8 8 13 6 6 6 7 7 21 10 10 10 11 11 23 9 9 9 12 12 25 3 3 6 4 4 6 7 7 7 14 14 27 13 13 16 7 7 7 29 29 30 5 5 14 14 14 19 1 1 16 2 2 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 11 12 12 13 15 15 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 9 9 6 10 10 14 27 28 27 28 28 16 17 17 29 30 31 30 31 31 14 18 18 19 32 32 16 20 20 17 20 20 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">110.4631 123.279 123.372 113.3186 120.4075 121.0825 118.4742 115.4723 104.3766 105.5694 111.0414 110.1266 109.9501 105.4371 112.9268 113.4654 108.6319 109.1476 107.1146 105.3823 113.3231 113.0798 109.0355 108.8112 107.0972 124.3243 127.8288 107.8467 124.2587 127.7357 108.0043 115.2562 109.3777 110.2658 107.6758 107.969 105.8532 118.8628 122.1421 118.9893 111.3489 111.923 109.5991 107.6675 107.1468 109.0059 116.8984 123.7456 119.3555 120.3011 118.4874 121.2111 118.3471 119.4931 122.1586 119.1841 118.9625 121.8527 117.3396 121.0051 121.6553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">34 34 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 15 15 15 8 8 8 15 15 15 8 8 8 13 13 13 11 11 11 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 7 7 27 27 28 28 13 13 17 17 13 13 16 16 5 5 14 14 14 14 32 32 1 1 16 16 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">14 18 7 21 22 7 21 22 3 9 3 9 4 10 4 10 6 21 22 6 21 22 14 27 28 14 27 28 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 3 6 3 6 3 6 4 6 4 6 4 6 16 17 16 17 16 17 5 18 5 18 19 32 19 32 1 20 1 20 2 20 2 20 19 33 19 33 18 33 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">178.7479 -0.9783 95.3325 -26.8532 -142.7702 -82.528 155.2863 39.3693 2.588 -177.2765 -179.3576 0.7779 -1.7192 177.898 -179.7715 -0.1543 -85.7011 32.8498 154.8778 96.5081 -144.941 -22.913 102.3536 -19.1001 -135.1117 -79.7987 158.7475 42.7359 -132.9114 106.5205 -14.54 49.2562 -71.3119 167.6275 0.9403 -118.2023 119.6753 -117.5279 123.3294 1.207 120.3354 1.1928 -120.9296 179.0885 -1.0532 -59.6068 120.2515 56.8685 -123.2732 179.0779 -0.522 -58.9641 121.436 57.5284 -122.0716 174.9196 -5.9696 -62.7107 116.4001 51.1657 -129.7235 -0.9934 178.7454 179.8674 -0.3939 -178.4429 1.8049 0.6668 -179.0854 0.0125 179.6282 -179.7073 -0.0916 179.2297 -0.4668 -1.025 179.2785 179.9088 -0.1114 0.2974 -179.7228 -179.7162 0.3041 -0.019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.683817"
                                 y3="0.567994"
                                 z3="0.196201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.007421"
                                 y3="-3.193107"
                                 z3="-1.996951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.629311"
                                 y3="-1.049577"
                                 z3="2.187821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.686099"
                                 y3="1.147724"
                                 z3="-1.724234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.977193"
                                 y3="1.799908"
                                 z3="1.266773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.042401"
                                 y3="0.343043"
                                 z3="0.367339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.788627"
                                 y3="1.091379"
                                 z3="0.033912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.071581"
                                 y3="1.421055"
                                 z3="0.714018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.032002"
                                 y3="-1.824026"
                                 z3="0.319864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.383564"
                                 y3="-1.091159"
                                 z3="-0.981826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.143856"
                                 y3="-0.875248"
                                 z3="1.112113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.689131"
                                 y3="0.261719"
                                 z3="-0.906984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.359746"
                                 y3="0.982283"
                                 z3="0.985321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.493943"
                                 y3="0.22439"
                                 z3="0.343225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.509208"
                                 y3="1.996032"
                                 z3="-1.113815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.830362"
                                 y3="0.66639"
                                 z3="0.519304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.268343"
                                 y3="-0.928826"
                                 z3="-0.40849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.902581"
                                 y3="-0.039835"
                                 z3="-0.049926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.348312"
                                 y3="-1.622303"
                                 z3="-0.972258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.663813"
                                 y3="-1.194614"
                                 z3="-0.802573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.979401"
                                 y3="1.441276"
                                 z3="1.827731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.514114"
                                 y3="2.389224"
                                 z3="0.373179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.499473"
                                 y3="-2.777532"
                                 z3="0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.929906"
                                 y3="-2.092336"
                                 z3="0.90925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.474904"
                                 y3="-0.956683"
                                 z3="-1.10931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.042741"
                                 y3="-1.6427"
                                 z3="-1.879934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.022285"
                                 y3="0.409705"
                                 z3="1.88609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.717647"
                                 y3="1.975028"
                                 z3="1.348953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3573"
                                 y3="1.607732"
                                 z3="-1.674999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.298493"
                                 y3="3.039047"
                                 z3="-0.836721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.377985"
                                 y3="1.980576"
                                 z3="-1.800632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.238024"
                                 y3="-1.274007"
                                 z3="-0.556649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.497521"
                                 y3="-1.746735"
                                 z3="-1.246483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.930489"
                                 y3="2.080482"
                                 z3="1.366294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14Br2N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.95869999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.698393 0.000000 8.700068 6.603508 0.000000 9.582248 7.164730 4.609675 0.000000 3.160625 6.043389 6.356161 7.332866 0.000000 8.730794 6.602645 2.328989 2.331638 6.258350 0.000000 6.495599 5.504463 3.551216 3.389631 4.025340 2.398057 0.000000 7.819338 6.728900 2.930389 2.937082 5.093053 1.491572 1.489027 0.000000 10.006707 6.611856 2.461011 3.623435 7.947223 2.382803 4.370450 3.811713 0.000000 10.270964 6.803922 3.622954 2.459720 8.221631 2.382415 4.326519 3.812135 1.534629 0.000000 8.991644 6.447822 1.205112 3.525806 6.681887 1.431508 3.252267 2.565397 1.522052 2.442964 0.000000 9.442615 6.750893 3.524278 1.205368 7.178518 1.431353 3.160149 2.566744 2.443982 1.522537 2.380498 0.000000 5.398155 5.389124 3.809058 4.872158 2.756584 3.516409 1.495273 2.485453 5.254108 5.537853 3.967584 4.526968 0.000000 4.206510 4.173652 4.693266 5.653297 2.352707 4.537960 2.461193 3.779214 5.893439 6.166970 4.827999 5.331854 1.507678 0.000000 6.489144 5.834425 4.967028 3.344380 4.226187 3.367975 1.487867 2.472364 5.390580 4.955684 4.487803 3.628020 2.487798 3.045373 0.000000 2.873375 4.680223 5.961252 6.908647 1.365698 5.883621 3.676044 4.963515 7.303012 7.575163 6.198335 6.685944 2.533950 1.418585 3.948133 0.000000 4.701333 2.862938 4.684775 5.530799 3.629416 4.560929 2.916860 4.235216 5.424531 5.683231 4.667184 5.122738 2.533889 1.394947 3.494562 2.417730 0.000000 1.898114 4.162411 6.978016 7.861404 2.444319 6.968033 4.826397 6.197453 8.141111 8.404399 7.190308 7.645886 3.829901 2.454775 4.973982 1.404432 2.803227 0.000000 4.157919 1.906208 5.923753 6.682263 4.137666 5.892104 4.268118 5.625034 6.512962 6.752804 5.921706 6.324912 3.817117 2.422956 4.612787 2.774030 1.401812 2.402218 0.000000 2.860901 2.857297 6.968996 7.768990 3.704160 6.978996 5.074416 6.483557 7.802666 8.050038 7.079009 7.496505 4.341924 2.834565 5.262243 2.430090 2.442176 1.398929 1.393648 0.000000 7.883490 7.211134 2.599307 3.951638 5.001111 2.113961 2.181320 1.117704 4.141139 4.481834 2.689674 3.434123 2.528228 3.968462 3.334953 5.044428 4.600642 6.349567 5.996212 6.761086 0.000000 8.399659 7.564669 3.889929 2.704443 5.594663 2.113286 2.185591 1.117747 4.478650 4.176595 3.405786 2.746955 3.257802 4.555428 2.526935 5.617200 5.091900 6.874105 6.445598 7.238306 1.816658 0.000000 9.773899 5.919816 2.820758 4.347366 8.011295 3.162410 4.725188 4.472377 1.107655 2.207486 2.167880 3.218533 5.454600 5.830013 5.769609 7.216303 5.142497 7.894278 6.062787 7.395778 4.793116 5.265262 0.000000 10.965259 7.601592 2.831047 4.356637 8.820408 3.128484 5.296456 4.533437 1.107067 2.208396 2.170813 3.221770 6.118782 6.852258 6.352174 8.245264 6.442708 9.118421 7.532162 8.808419 4.694199 5.119356 1.764919 0.000000 11.337815 7.859687 4.356272 2.829573 9.202310 3.128394 5.240487 4.534399 2.208345 1.106959 3.221046 2.171273 6.495399 7.215928 5.777256 8.617667 6.779624 9.481568 7.852677 9.146958 5.157030 4.707350 2.960806 2.379352 0.000000 10.188397 6.246752 4.346977 2.817428 8.428095 3.161343 4.661250 4.472209 2.207285 1.107680 3.217036 2.167599 5.872147 6.251666 5.129636 7.637263 5.557191 8.309407 6.455219 7.794387 5.245480 4.865144 2.375573 2.961213 1.765098 0.000000 5.910476 5.656768 3.041629 5.227927 3.323808 3.421016 2.133734 2.604008 4.886702 5.467087 3.503512 4.647340 1.119424 2.140222 3.434872 3.133574 2.934182 4.359695 4.208279 4.802445 2.252619 3.555378 5.062334 5.633704 6.407693 5.909293 0.000000 5.288802 6.290327 4.588471 5.433405 2.267811 4.214843 2.186099 2.913730 6.168549 6.391900 4.805348 5.238738 1.116183 2.163067 2.751516 2.620003 3.438639 4.019993 4.581253 4.832762 2.790732 3.401172 6.468722 6.973639 7.279126 6.795216 1.795071 0.000000 5.740577 5.086709 5.559003 4.069780 3.943957 4.162757 2.121355 3.411996 5.917974 5.499117 5.117741 4.333036 2.732855 2.697929 1.102969 3.437605 2.977947 4.233717 3.858899 4.421233 4.213905 3.612587 6.114057 6.951503 6.396158 5.474273 3.772116 3.067416 0.000000 6.554469 6.745600 5.594409 3.980032 4.085373 4.030785 2.188982 2.857714 6.239091 5.810978 5.216872 4.383482 2.825490 3.539406 1.099574 4.154280 4.287467 5.267598 5.362101 5.798700 3.532369 2.606742 6.709940 7.129481 6.544875 6.084936 3.798689 2.634739 1.783658 0.000000 7.473405 6.185993 5.162887 2.454968 5.330027 3.186204 2.122161 2.667884 5.100520 4.374872 4.445010 3.015704 3.431885 3.991025 1.107578 4.981904 4.172018 5.918734 5.249022 6.041331 3.717198 2.486611 5.557640 6.045512 5.088238 4.498371 4.245034 3.783066 1.779329 1.792983 0.000000 5.797966 2.981305 3.975436 4.756761 4.502984 3.772240 2.645340 3.769911 4.393622 4.644705 3.792214 4.231281 2.735568 2.152278 3.400286 3.412189 1.096658 3.899862 2.178843 3.435522 4.239694 4.675265 4.087541 5.433785 5.748363 4.495772 2.974627 3.797050 3.093437 4.355310 3.840741 0.000000 2.974324 2.975868 7.941801 8.693548 4.605055 7.988868 6.134954 7.551924 8.672496 8.909180 8.044446 8.436256 5.435961 3.928611 6.252459 3.423535 3.434938 2.167766 2.170203 1.094058 7.846319 8.300150 8.180662 9.676932 10.004612 8.564354 5.872903 5.905528 5.345793 6.787736 6.980079 4.340813 0.000000 2.594397 6.543726 7.314585 8.272473 0.998699 7.255191 5.002362 6.073315 8.929807 9.203068 7.671200 8.156856 3.755181 3.229319 5.086156 1.981749 4.392359 2.549942 4.656471 3.937176 5.962240 6.527979 8.962169 9.804484 10.188935 9.379364 4.282025 3.214619 4.715998 4.863786 6.182176 5.346457 4.668589 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3011440 0.1077312 0.0874262</array>
                  </module>
               </module>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.58139"
                                 y3="0.246082"
                                 z3="0.252721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.866305"
                                 y3="2.032947"
                                 z3="-0.033943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.14203"
                                 y3="1.667717"
                                 z3="0.517222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.889256"
                                 y3="-2.105096"
                                 z3="0.517636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.448485"
                                 y3="-1.67626"
                                 z3="-0.861108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.370944"
                                 y3="-0.815553"
                                 z3="1.167082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.202787"
                                 y3="-0.164605"
                                 z3="-0.947547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.36092"
                                 y3="1.763116"
                                 z3="0.704578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.163807"
                                 y3="0.544024"
                                 z3="0.220072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.768444"
                                 y3="2.727224"
                                 z3="-1.326398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.427512"
                                 y3="0.274492"
                                 z3="0.813532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.679455"
                                 y3="-0.323769"
                                 z3="-0.779062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.163265"
                                 y3="-0.860002"
                                 z3="0.394359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.43305"
                                 y3="-1.448009"
                                 z3="-1.170579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.684616"
                                 y3="-1.740197"
                                 z3="-0.596103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.137317"
                                 y3="1.752977"
                                 z3="1.61916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.935481"
                                 y3="2.306526"
                                 z3="0.093646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.052836"
                                 y3="-2.820997"
                                 z3="0.438609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.647047"
                                 y3="-2.562579"
                                 z3="1.176058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.528443"
                                 y3="-1.872439"
                                 z3="-0.974742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.938485"
                                 y3="-2.16865"
                                 z3="-1.707018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.118989"
                                 y3="1.603232"
                                 z3="1.773299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.030243"
                                 y3="2.647933"
                                 z3="0.674316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.003857"
                                 y3="2.259908"
                                 z3="-1.978545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.497529"
                                 y3="3.797782"
                                 z3="-1.202799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.732995"
                                 y3="2.659778"
                                 z3="-1.856456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.285801"
                                 y3="-0.100402"
                                 z3="-1.240367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.265945"
                                 y3="-2.612375"
                                 z3="-0.901986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.74628"
                                 y3="0.874806"
                                 z3="2.15873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14Br2N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.95869999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.835470 0.000000 6.856322 5.828391 0.000000 9.140406 5.351728 4.685620 0.000000 3.179347 6.171066 5.085673 7.366201 0.000000 7.693187 5.207989 2.363386 2.360459 5.736003 0.000000 6.744331 5.547415 3.710411 3.514714 4.247097 2.493307 0.000000 7.648886 6.019039 2.962677 2.959814 5.193587 1.511306 1.436888 0.000000 7.881384 4.765847 2.507513 3.680423 6.741353 2.386000 4.638962 3.846098 0.000000 8.629430 4.598325 3.679857 2.508002 7.416424 2.384925 4.594570 3.845622 1.548410 0.000000 7.289526 5.169447 1.254481 3.557936 5.633966 1.416832 3.438074 2.577082 1.534062 2.452645 0.000000 8.465746 4.909515 3.555888 1.256306 6.791668 1.412601 3.335124 2.574521 2.451646 1.533930 2.363758 0.000000 5.459153 5.496248 3.658829 4.783454 2.797882 3.341071 1.457499 2.511764 5.055853 5.365841 3.785039 4.375572 0.000000 4.259023 4.253152 3.857780 5.106171 2.401464 3.757172 2.530369 3.504218 4.851155 5.231812 3.903811 4.575219 1.538037 0.000000 7.370369 5.711339 5.091075 3.490767 5.040597 3.454918 1.470386 2.531447 5.590136 5.175885 4.619168 3.798977 2.515915 3.300230 0.000000 2.922215 4.776355 4.624364 6.510309 1.396094 5.040279 3.828786 4.786396 5.832496 6.413828 4.933393 5.915612 2.549250 1.421897 4.561724 0.000000 4.769824 2.925268 3.997476 4.408176 3.691533 3.467336 2.915251 3.688787 4.194074 4.344636 3.651611 3.889155 2.580260 1.409230 3.421191 2.439257 0.000000 1.971126 4.228455 5.362363 7.180645 2.479719 5.851884 4.978959 5.877977 6.180491 6.779212 5.588071 6.543004 3.850990 2.449387 5.593525 1.415668 2.798888 0.000000 4.237214 1.967048 4.835135 5.376079 4.204481 4.583825 4.323890 5.033648 4.686594 4.896658 4.509437 4.815376 3.870013 2.444299 4.722650 2.809388 1.408938 2.405915 0.000000 2.933354 2.921120 5.480094 6.724822 3.766861 5.691804 5.211687 6.012478 5.695755 6.139157 5.433459 6.104713 4.400515 2.862983 5.693400 2.472275 2.461790 1.408851 1.407770 0.000000 7.651903 6.702569 2.543752 3.937244 5.041284 2.082088 2.103949 1.105241 4.082094 4.430639 2.618454 3.376438 2.660403 3.783706 3.391058 4.865451 4.242469 6.035227 5.547654 6.353006 0.000000 8.671868 6.700467 3.869574 2.675995 6.153513 2.096692 2.091079 1.103203 4.432191 4.127629 3.349380 2.694815 3.396291 4.463917 2.624797 5.780060 4.554979 6.878374 5.897361 6.959685 1.808500 0.000000 7.189418 4.078779 2.842871 4.387992 6.474445 3.117835 5.019156 4.490289 1.103793 2.224303 2.157236 3.209398 5.187586 4.660249 5.962186 5.458584 3.896702 5.572717 4.077497 4.968120 4.724624 5.214361 0.000000 8.661023 5.739086 2.836001 4.419206 7.529459 3.142730 5.505950 4.538122 1.103204 2.230479 2.163474 3.233782 5.915888 5.805964 6.521553 6.714214 5.249133 7.063298 5.705818 6.626223 4.593435 5.038465 1.775421 0.000000 9.715658 5.530741 4.396371 2.845468 8.460414 3.128228 5.435844 4.522569 2.228959 1.103498 3.218574 2.162129 6.320067 6.298301 5.951315 7.496169 5.436808 7.877934 5.979791 7.224202 5.058602 4.598123 3.004323 2.424685 0.000000 8.436875 3.780958 4.410347 2.834201 7.554672 3.130339 4.974588 4.505474 2.226106 1.103681 3.226983 2.159363 5.671036 5.282147 5.368755 6.412179 4.165835 6.584808 4.462892 5.747780 5.204276 4.823858 2.411150 2.994891 1.775370 0.000000 5.579133 6.095612 3.058834 5.238787 2.782318 3.383203 2.102756 2.587295 4.937401 5.515618 3.523888 4.643538 1.107365 2.150832 3.414529 2.831251 3.246845 4.151700 4.438834 4.834773 2.266516 3.556071 5.106077 5.647452 6.421110 5.973931 0.000000 5.499303 6.211195 4.689919 5.580844 2.614023 4.357812 2.115829 3.323976 6.162654 6.412112 4.879204 5.334731 1.109870 2.156528 2.691545 2.757710 3.326616 4.115067 4.510281 4.858663 3.424486 4.022524 6.282526 7.019845 7.352017 6.679897 1.769052 0.000000 6.822196 4.995422 5.508026 3.851278 4.867179 3.959510 2.139346 3.339359 5.797387 5.348602 4.995651 4.144197 2.753001 3.023509 1.108275 4.201086 2.929345 5.039362 4.057851 5.013967 4.213325 3.590343 5.988033 6.817678 6.209331 5.319576 3.810858 2.873604 0.000000 7.763839 6.698264 5.842876 4.424097 5.220043 4.367561 2.148688 3.193748 6.597288 6.228164 5.514424 4.804590 2.918028 3.920655 1.111200 5.003501 4.307206 6.135737 5.589856 6.415866 3.851439 3.138188 6.994386 7.485494 6.960724 6.466128 3.748772 2.679514 1.791801 0.000000 8.287368 5.888335 5.332794 2.697113 6.060924 3.315770 2.113201 2.604964 5.447685 4.768107 4.650450 3.311124 3.427445 4.144857 1.102665 5.488920 3.985253 6.436488 5.231460 6.361097 3.614646 2.318115 5.950505 6.335041 5.397494 4.978881 4.209661 3.747056 1.778966 1.802414 0.000000 5.862558 3.037092 3.911163 3.338393 4.555781 2.760270 2.518654 3.108207 3.726573 3.553834 3.264210 2.932349 2.770155 2.156277 2.869811 3.423611 1.092893 3.891706 2.185260 3.453604 3.878146 3.820170 3.652809 4.816576 4.605506 3.395901 3.485456 3.598796 2.489068 3.904110 3.176874 0.000000 3.043327 3.038259 6.333256 7.541893 4.658242 6.610253 6.277579 7.041273 6.337125 6.779495 6.267705 6.916512 5.492280 3.954852 6.705798 3.461210 3.455829 2.182169 2.188011 1.091880 7.389702 7.977754 5.489094 7.218740 7.829769 6.272154 5.901849 5.929075 5.965712 7.439377 7.327755 4.363417 0.000000 2.556248 6.618572 5.806722 8.293275 0.994562 6.638341 5.236892 6.164045 7.456764 8.209263 6.423481 7.682373 3.790028 3.246071 5.996690 1.977140 4.412778 2.542139 4.672344 3.943916 5.973192 7.138649 7.088548 8.212341 9.264828 8.300163 3.719731 3.567117 5.753179 6.152525 7.023552 5.363074 4.664668 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2862620 0.1362499 0.1101580</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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10731 NPrTT= 53733 LenC2= 9951 LenP2D= 32316.</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= 230 RedAO= T EigKep= 4.94D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-864.260380748535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.125556485291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.134824263243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.527818148705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402261663413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.613159157896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085341009192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.640122835057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026963677161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.643661461009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003538625951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.643963368286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301907277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.643999691124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036322838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003242833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003551709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003517386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003563151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003570490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003571352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003571538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003571513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.644003571544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-864.644003572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.435555471928e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.958139840788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774687096917e+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=359206053.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180078 IEndB=      180078 NGot=   402653184 MDV=    49610212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610212 LenY=    49556871</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=  26565 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">-1.82789120e-01 2.85962984e-01 1.53296120e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 35 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021669311 0.009005124 0.003983357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454471 -0.017759037 -0.011483386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032831539 -0.013563766 0.065409981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045648 0.052208249 -0.052338119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011879098 0.024050984 0.015737406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004720111 -0.005217819 -0.001430134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959195 0.016705426 0.012675605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051887 -0.008390328 -0.003416667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495719 -0.011599027 -0.000424616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006156965 -0.007499894 -0.007295547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028689736 0.022639394 -0.058526089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397304 -0.041839357 0.055865555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007517026 0.000003414 0.005399340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008028781 0.002482547 0.001560738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265192 -0.012143599 -0.009518237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007627197 -0.005348630 -0.002241301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008860586 -0.007006482 -0.003196665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014367950 -0.007540435 -0.003990313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961292 0.005621086 0.004156037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011831591 -0.005195794 -0.004429488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480210 -0.002460888 -0.009008837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018889 -0.006819120 0.000204528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010707 0.002729875 0.001893928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002567691 0.001934251 0.001243726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138856 0.002611962 0.000032685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763783 0.003301742 0.001031357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459627 0.003795594 -0.006324681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548432 -0.002960479 -0.002407745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105332 0.000072992 0.000176143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713860 0.007952788 0.005233247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170211 0.000731872 0.002686482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001560729 0.002154586 0.000310384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725139 0.000347630 0.000212949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004261720 -0.003004861 -0.001781624</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065409981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015691655</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">-864.663028297217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125170795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096873577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663124130978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001039816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125639317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001508339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125727865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125750493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125753293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125753529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125753563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663125753497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-864.663125753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.429354233150e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.043130130714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.817399214176e+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=359206053.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180078 IEndB=      180078 NGot=   402653184 MDV=    49610212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610212 LenY=    49556871</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=  26565 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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.429354233150D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7624.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:01:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.041468 0.015858 -0.184008 -0.186531 -0.415482 -0.168118 -0.096081 -0.382402 -0.514434 -0.518942 0.198967 0.200126 -0.502361 0.380345 -0.660574 0.229703 -0.272714 -0.429882 -0.245466 -0.161899 0.247102 0.246481 0.260136 0.262290 0.262342 0.259392 0.251764 0.252740 0.242966 0.206844 0.274317 0.277214 0.266439 0.362398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.21547 0.78855 1.02506 1.34519 1.28581 0.25775 0.53050 0.48011 0.01160 0.01816 0.01686 1.21411 0.78795 1.30631 1.20482 1.14765 0.50113 0.41119 0.36978 0.02780 0.01981 0.01655 1.13253 0.85915 0.97649 0.85678 1.02107 1.30719 1.04636 0.33989 0.43427 0.24272 1.13253 0.85916 0.97584 0.85768 1.05892 1.20834 1.10785 0.36978 0.35262 0.30012 1.13229 0.85944 0.94711 0.90361 1.12136 1.19104 1.14681 0.30431 0.42470 0.37663 1.15934 0.83081 0.83721 0.69840 1.07551 0.98372 0.99754 0.37228 0.11473 0.09850 1.15903 0.83142 0.80226 0.64308 0.90911 1.20011 1.00008 0.03083 0.39125 0.11124 1.17436 0.81427 0.73991 0.64729 0.85958 0.77861 0.97107 0.10433 0.09306 0.23389 1.17422 0.81422 0.72482 0.65374 0.92690 0.89674 0.87021 0.21384 0.14894 0.08623 1.17422 0.81422 0.72450 0.65603 0.93801 0.85943 0.89661 0.22958 0.10347 0.11833 1.17461 0.81406 0.79808 0.24668 0.74621 0.87933 0.83680 0.13265 0.10312 0.07032 1.17461 0.81409 0.79783 0.25137 0.73618 0.91141 0.81730 0.15474 0.07365 0.08150 1.17427 0.81417 0.72846 0.68195 0.83928 0.90575 0.91121 0.07843 0.15265 0.15549 1.17441 0.81387 0.76048 0.38771 0.86741 0.86890 0.84586 -0.12160 0.01555 0.03250 1.17426 0.81440 0.73251 0.70409 0.96771 0.90688 0.81039 0.22603 0.18774 0.11006 1.17438 0.81389 0.76643 0.34017 0.90945 0.83693 0.80405 -0.03559 0.04073 0.10679 1.17435 0.81391 0.75193 0.53926 0.91823 0.85761 0.85294 0.20654 0.00994 0.14112 1.17447 0.81396 0.73535 0.72185 0.76373 0.90523 0.87338 0.05099 0.13546 0.21377 1.17449 0.81396 0.74098 0.70593 0.89299 0.84475 0.79518 0.09045 0.08791 0.11844 1.17436 0.81405 0.75441 0.52041 0.88737 0.89940 0.83967 0.04255 0.16937 0.08750 0.51036 0.23500 0.51116 0.23316 0.50592 0.21991 0.50697 0.22880 0.50687 0.22819 0.50615 0.21833 0.50797 0.23437 0.50945 0.24790 0.51337 0.25453 0.51224 0.26827 0.50931 0.22937 0.51071 0.20770 0.50859 0.21897 0.47315 0.16667</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.024936 -0.007114 -0.216459 -0.222826 -0.407314 -0.168040 -0.078400 -0.416379 -0.509870 -0.514402 0.198137 0.187325 -0.441658 0.354920 -0.634073 0.242776 -0.265826 -0.388191 -0.265082 -0.189073 0.254636 0.255674 0.274167 0.264225 0.264945 0.275512 0.257668 0.242653 0.232105 0.219497 0.261317 0.281596 0.272440 0.360177</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31499972e-02 -4.83315981e-02 2.20294651e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0588 -0.1228 0.5599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5763</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.7876 -128.4078 -149.0349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9996 -0.0223 3.3416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9558 6.3356 -14.2915 6.9996 -0.0223 3.3416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.6445 144.2345 47.7574 -52.7514 13.6170 66.3609 4.9537 55.9592 8.5687 -10.3477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5640.1233 -2238.1864 -1761.2446 450.9160 -327.6007 330.9073 -250.6255 -311.3357 -204.9184 -1274.4859 -1294.3572 -650.9951 -21.8159 -126.7921 135.4362</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-864.6631258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.144E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.74E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9149695,4.7103844,-10.6253539,5.2039958,-0.0165942,2.4844224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14Br2N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.02315 -0.0483316 0.2202947</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.90749027"
                        y3="-1.21027784"
                        z3="1.24307614">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001698 0.000007839 -0.000005599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004659 -0.000003706 0.000005060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012183 -0.000017898 -0.000010990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008166 -0.000026741 0.000042222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024888 -0.000019799 0.000024349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000071860 -0.000023775 0.000144422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028511 -0.000048488 -0.000023351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015171 0.000012638 -0.000077257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011900 0.000000939 0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022691 0.000021088 0.000009674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009812 0.000047286 -0.000020325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000041616 0.000011998 -0.000114393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000062755 -0.000009169 -0.000054236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021368 0.000018858 -0.000011499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005346 0.000017798 0.000022544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024900 0.000000502 -0.000007334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005643 0.000006550 0.000006486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007337 0.000002290 0.000027142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020169 -0.000010499 -0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000021515 -0.000000432 -0.000014385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000304 0.000003232 0.000022224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004769 -0.000010387 0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003046 -0.000003099 0.000009057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002735 0.000004700 0.000010135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008342 -0.000004844 -0.000002496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006638 -0.000005503 0.000005176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012820 0.000015372 0.000016955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005309 0.000017293 0.000003753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005035 -0.000017526 -0.000011729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006127 -0.000003903 -0.000006788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004434 -0.000018480 0.000005554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005893 0.000016738 0.000006991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002341 -0.000000997 0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000016439 0.000020124 -0.000015334</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.71520677"
                        y3="-2.65008879"
                        z3="-2.55223787"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.84638142"
                        y3="-0.6810151"
                        z3="2.29865462"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.48122831"
                        y3="0.60642878"
                        z3="-1.89953559"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.86626413"
                        y3="1.1636426"
                        z3="1.79637781"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.58139042"
                        y3="0.24608158"
                        z3="0.25272077"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.86630512"
                        y3="2.03294657"
                        z3="-0.03394305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.14202988"
                        y3="1.66771746"
                        z3="0.51722165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.88925603"
                        y3="-2.10509581"
                        z3="0.51763616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44848521"
                        y3="-1.67626028"
                        z3="-0.86110828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3709437"
                        y3="-0.81555346"
                        z3="1.16708167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20278693"
                        y3="-0.16460543"
                        z3="-0.94754714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.36091973"
                        y3="1.76311561"
                        z3="0.70457841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.16380709"
                        y3="0.54402445"
                        z3="0.22007176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.76844403"
                        y3="2.72722377"
                        z3="-1.3263975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42751171"
                        y3="0.27449201"
                        z3="0.81353216"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.67945537"
                        y3="-0.323769"
                        z3="-0.77906207"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.16326497"
                        y3="-0.86000203"
                        z3="0.39435857"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.43304986"
                        y3="-1.44800885"
                        z3="-1.17057899"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.68461646"
                        y3="-1.74019672"
                        z3="-0.59610328"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.13731656"
                        y3="1.75297657"
                        z3="1.61915965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93548079"
                        y3="2.30652648"
                        z3="0.09364649"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05283615"
                        y3="-2.82099707"
                        z3="0.43860948"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64704745"
                        y3="-2.56257892"
                        z3="1.17605848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5284434"
                        y3="-1.87243895"
                        z3="-0.9747422"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93848483"
                        y3="-2.16865034"
                        z3="-1.70701783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.11898897"
                        y3="1.60323234"
                        z3="1.7732987"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03024252"
                        y3="2.6479335"
                        z3="0.67431629"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00385727"
                        y3="2.25990765"
                        z3="-1.97854463"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49752878"
                        y3="3.79778152"
                        z3="-1.20279852"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.73299498"
                        y3="2.65977758"
                        z3="-1.85645564"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.28580116"
                        y3="-0.100402"
                        z3="-1.24036681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.26594488"
                        y3="-2.61237457"
                        z3="-0.90198602"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.7462797"
                        y3="0.8748057"
                        z3="2.15872963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.95869999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259178</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14Br2N2O3)]</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="4.90749"
                        y3="-1.21028"
                        z3="1.24308"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.71521"
                        y3="-2.65009"
                        z3="-2.55224"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.84638"
                        y3="-0.68102"
                        z3="2.29866"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.48123"
                        y3="0.60643"
                        z3="-1.89954"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.86626"
                        y3="1.16364"
                        z3="1.79638"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.58139"
                        y3="0.24608"
                        z3="0.25272"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.86631"
                        y3="2.03295"
                        z3="-0.03394"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.14203"
                        y3="1.66772"
                        z3="0.51722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.88926"
                        y3="-2.1051"
                        z3="0.51764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44849"
                        y3="-1.67626"
                        z3="-0.86111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37094"
                        y3="-0.81555"
                        z3="1.16708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20279"
                        y3="-0.16461"
                        z3="-0.94755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.36092"
                        y3="1.76312"
                        z3="0.70458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.16381"
                        y3="0.54402"
                        z3="0.22007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.76844"
                        y3="2.72722"
                        z3="-1.3264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42751"
                        y3="0.27449"
                        z3="0.81353"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.67946"
                        y3="-0.32377"
                        z3="-0.77906"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.16326"
                        y3="-0.8600"
                        z3="0.39436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.43305"
                        y3="-1.44801"
                        z3="-1.17058"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.68462"
                        y3="-1.7402"
                        z3="-0.5961"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.13732"
                        y3="1.75298"
                        z3="1.61916"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93548"
                        y3="2.30653"
                        z3="0.09365"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05284"
                        y3="-2.8210"
                        z3="0.43861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64705"
                        y3="-2.56258"
                        z3="1.17606"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.52844"
                        y3="-1.87244"
                        z3="-0.97474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93849"
                        y3="-2.16865"
                        z3="-1.70702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.11899"
                        y3="1.60323"
                        z3="1.7733"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03024"
                        y3="2.64793"
                        z3="0.67432"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00386"
                        y3="2.25991"
                        z3="-1.97855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49753"
                        y3="3.79778"
                        z3="-1.2028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7330"
                        y3="2.65978"
                        z3="-1.85646"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2858"
                        y3="-0.1004"
                        z3="-1.24037"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.26595"
                        y3="-2.61238"
                        z3="-0.90199"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74628"
                        y3="0.87481"
                        z3="2.15873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C13H14Br2N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.95869999999985</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/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/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-17084.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=000259178-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259178</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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="34">3 3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000182 0.000058 0.107179 0.029678</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">-1.600897e-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">1518.1323119723</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">526</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="4.90749"
                                 y3="-1.210278"
                                 z3="1.243076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.715207"
                                 y3="-2.650089"
                                 z3="-2.552238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.846381"
                                 y3="-0.681015"
                                 z3="2.298655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.481228"
                                 y3="0.606429"
                                 z3="-1.899536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.866264"
                                 y3="1.163643"
                                 z3="1.796378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.58139"
                                 y3="0.246082"
                                 z3="0.252721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.866305"
                                 y3="2.032947"
                                 z3="-0.033943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.14203"
                                 y3="1.667717"
                                 z3="0.517222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.889256"
                                 y3="-2.105096"
                                 z3="0.517636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.448485"
                                 y3="-1.67626"
                                 z3="-0.861108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.370944"
                                 y3="-0.815553"
                                 z3="1.167082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.202787"
                                 y3="-0.164605"
                                 z3="-0.947547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.36092"
                                 y3="1.763116"
                                 z3="0.704578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.163807"
                                 y3="0.544024"
                                 z3="0.220072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.768444"
                                 y3="2.727224"
                                 z3="-1.326398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.427512"
                                 y3="0.274492"
                                 z3="0.813532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.679455"
                                 y3="-0.323769"
                                 z3="-0.779062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.163265"
                                 y3="-0.860002"
                                 z3="0.394359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.43305"
                                 y3="-1.448009"
                                 z3="-1.170579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.684616"
                                 y3="-1.740197"
                                 z3="-0.596103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.137317"
                                 y3="1.752977"
                                 z3="1.61916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.935481"
                                 y3="2.306526"
                                 z3="0.093646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.052836"
                                 y3="-2.820997"
                                 z3="0.438609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.647047"
                                 y3="-2.562579"
                                 z3="1.176058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.528443"
                                 y3="-1.872439"
                                 z3="-0.974742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.938485"
                                 y3="-2.16865"
                                 z3="-1.707018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.118989"
                                 y3="1.603232"
                                 z3="1.773299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.030243"
                                 y3="2.647933"
                                 z3="0.674316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.003857"
                                 y3="2.259908"
                                 z3="-1.978545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.497529"
                                 y3="3.797782"
                                 z3="-1.202799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.732995"
                                 y3="2.659778"
                                 z3="-1.856456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.285801"
                                 y3="-0.100402"
                                 z3="-1.240367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.265945"
                                 y3="-2.612375"
                                 z3="-0.901986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.74628"
                                 y3="0.874806"
                                 z3="2.15873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14Br2N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.95869999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.835469 0.000000 6.856321 5.828392 0.000000 9.140406 5.351728 4.685621 0.000000 3.179347 6.171066 5.085673 7.366201 0.000000 7.693186 5.207989 2.363386 2.360459 5.736003 0.000000 6.744331 5.547415 3.710411 3.514714 4.247097 2.493307 0.000000 7.648886 6.019040 2.962677 2.959815 5.193586 1.511305 1.436889 0.000000 7.881384 4.765847 2.507513 3.680424 6.741353 2.386001 4.638962 3.846097 0.000000 8.629429 4.598325 3.679858 2.508002 7.416423 2.384925 4.594570 3.845621 1.548410 0.000000 7.289526 5.169448 1.254482 3.557936 5.633966 1.416832 3.438074 2.577082 1.534063 2.452645 0.000000 8.465746 4.909515 3.555889 1.256306 6.791667 1.412601 3.335124 2.574521 2.451646 1.533930 2.363758 0.000000 5.459153 5.496249 3.658830 4.783454 2.797882 3.341071 1.457499 2.511765 5.055854 5.365841 3.785040 4.375572 0.000000 4.259023 4.253152 3.857779 5.106171 2.401464 3.757171 2.530370 3.504218 4.851155 5.231811 3.903811 4.575219 1.538037 0.000000 7.370369 5.711340 5.091076 3.490767 5.040597 3.454918 1.470387 2.531448 5.590136 5.175885 4.619169 3.798977 2.515915 3.300231 0.000000 2.922215 4.776355 4.624364 6.510309 1.396094 5.040279 3.828787 4.786396 5.832497 6.413828 4.933394 5.915613 2.549250 1.421898 4.561724 0.000000 4.769824 2.925269 3.997476 4.408176 3.691533 3.467336 2.915251 3.688787 4.194073 4.344635 3.651611 3.889155 2.580260 1.409230 3.421191 2.439257 0.000000 1.971125 4.228455 5.362363 7.180645 2.479719 5.851884 4.978959 5.877977 6.180491 6.779212 5.588072 6.543004 3.850990 2.449387 5.593526 1.415668 2.798888 0.000000 4.237214 1.967048 4.835135 5.376079 4.204481 4.583825 4.323891 5.033649 4.686594 4.896658 4.509438 4.815377 3.870013 2.444299 4.722650 2.809388 1.408938 2.405915 0.000000 2.933353 2.921120 5.480093 6.724821 3.766862 5.691803 5.211687 6.012477 5.695754 6.139157 5.433459 6.104713 4.400515 2.862982 5.693400 2.472275 2.461791 1.408852 1.407769 0.000000 7.651903 6.702570 2.543752 3.937244 5.041284 2.082088 2.103950 1.105242 4.082094 4.430638 2.618454 3.376438 2.660404 3.783706 3.391059 4.865451 4.242469 6.035227 5.547655 6.353007 0.000000 8.671868 6.700467 3.869574 2.675994 6.153513 2.096691 2.091080 1.103204 4.432191 4.127628 3.349380 2.694814 3.396291 4.463917 2.624797 5.780060 4.554979 6.878374 5.897361 6.959685 1.808501 0.000000 7.189417 4.078779 2.842871 4.387992 6.474445 3.117835 5.019157 4.490288 1.103793 2.224303 2.157237 3.209398 5.187586 4.660249 5.962187 5.458584 3.896702 5.572716 4.077497 4.968119 4.724624 5.214360 0.000000 8.661023 5.739086 2.836002 4.419207 7.529459 3.142730 5.505950 4.538121 1.103203 2.230478 2.163474 3.233782 5.915888 5.805963 6.521553 6.714214 5.249132 7.063297 5.705818 6.626222 4.593435 5.038465 1.775421 0.000000 9.715658 5.530741 4.396371 2.845468 8.460413 3.128228 5.435844 4.522569 2.228958 1.103498 3.218574 2.162129 6.320067 6.298300 5.951315 7.496169 5.436807 7.877934 5.979790 7.224201 5.058602 4.598122 3.004322 2.424684 0.000000 8.436875 3.780958 4.410348 2.834201 7.554672 3.130339 4.974588 4.505474 2.226106 1.103681 3.226984 2.159363 5.671036 5.282147 5.368755 6.412179 4.165835 6.584808 4.462892 5.747779 5.204276 4.823857 2.411150 2.994890 1.775369 0.000000 5.579132 6.095612 3.058834 5.238788 2.782318 3.383203 2.102756 2.587295 4.937401 5.515618 3.523888 4.643538 1.107365 2.150832 3.414530 2.831251 3.246845 4.151700 4.438834 4.834773 2.266517 3.556071 5.106077 5.647451 6.421109 5.973931 0.000000 5.499302 6.211194 4.689919 5.580844 2.614022 4.357812 2.115829 3.323976 6.162654 6.412112 4.879203 5.334731 1.109869 2.156527 2.691546 2.757710 3.326616 4.115066 4.510281 4.858662 3.424487 4.022524 6.282526 7.019845 7.352016 6.679897 1.769053 0.000000 6.822196 4.995423 5.508027 3.851278 4.867179 3.959510 2.139347 3.339360 5.797388 5.348602 4.995651 4.144198 2.753001 3.023510 1.108275 4.201086 2.929345 5.039362 4.057852 5.013968 4.213326 3.590344 5.988033 6.817678 6.209331 5.319577 3.810859 2.873604 0.000000 7.763839 6.698265 5.842876 4.424097 5.220044 4.367561 2.148689 3.193749 6.597289 6.228164 5.514425 4.804590 2.918028 3.920656 1.111200 5.003502 4.307206 6.135738 5.589857 6.415866 3.851439 3.138188 6.994386 7.485494 6.960724 6.466128 3.748774 2.679515 1.791801 0.000000 8.287368 5.888335 5.332795 2.697113 6.060924 3.315770 2.113202 2.604965 5.447685 4.768107 4.650450 3.311124 3.427445 4.144858 1.102665 5.488920 3.985254 6.436488 5.231461 6.361097 3.614647 2.318115 5.950506 6.335041 5.397494 4.978881 4.209662 3.747056 1.778966 1.802414 0.000000 5.862558 3.037092 3.911163 3.338393 4.555781 2.760270 2.518655 3.108207 3.726574 3.553834 3.264211 2.932349 2.770155 2.156277 2.869811 3.423611 1.092893 3.891706 2.185261 3.453604 3.878146 3.820170 3.652809 4.816576 4.605506 3.395901 3.485456 3.598795 2.489069 3.904110 3.176874 0.000000 3.043327 3.038259 6.333256 7.541893 4.658243 6.610253 6.277580 7.041273 6.337125 6.779495 6.267705 6.916513 5.492280 3.954852 6.705799 3.461210 3.455830 2.182170 2.188012 1.091880 7.389703 7.977754 5.489094 7.218740 7.829769 6.272154 5.901849 5.929075 5.965713 7.439378 7.327756 4.363417 0.000000 2.556248 6.618573 5.806722 8.293276 0.994562 6.638341 5.236893 6.164045 7.456765 8.209263 6.423481 7.682374 3.790028 3.246071 5.996691 1.977140 4.412779 2.542139 4.672344 3.943916 5.973193 7.138650 7.088549 8.212341 9.264828 8.300164 3.719731 3.567117 5.753180 6.152526 7.023553 5.363075 4.664669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14Br2N2O3</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="-4.530485"
                                 y3="-0.345037"
                                 z3="0.455413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.076834"
                                 y3="3.093029"
                                 z3="-0.547087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.905272"
                                 y3="-1.523239"
                                 z3="2.505294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.471423"
                                 y3="0.083952"
                                 z3="-1.070577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.331349"
                                 y3="-2.57157"
                                 z3="-0.105475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.136308"
                                 y3="-0.972327"
                                 z3="0.564511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.764914"
                                 y3="-2.157041"
                                 z3="-1.147889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.850474"
                                 y3="-2.238212"
                                 z3="-0.210007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.067568"
                                 y3="0.686943"
                                 z3="2.277723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.932843"
                                 y3="1.209736"
                                 z3="1.104881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.613521"
                                 y3="-0.71647"
                                 z3="1.85627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.914561"
                                 y3="0.091027"
                                 z3="0.05555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.394118"
                                 y3="-2.391582"
                                 z3="-0.711759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.458358"
                                 y3="-1.126213"
                                 z3="-0.517632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.010686"
                                 y3="-1.884928"
                                 z3="-2.571823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.836836"
                                 y3="-1.269395"
                                 z3="-0.199689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.086486"
                                 y3="0.168857"
                                 z3="-0.626581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.625119"
                                 y3="-0.111911"
                                 z3="0.007567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.723048"
                                 y3="1.301279"
                                 z3="-0.408907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.089153"
                                 y3="1.187459"
                                 z3="-0.088566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.646646"
                                 y3="-2.996013"
                                 z3="0.568293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.789122"
                                 y3="-2.48187"
                                 z3="-0.735962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.172866"
                                 y3="1.306673"
                                 z3="2.46157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.616618"
                                 y3="0.618237"
                                 z3="3.232124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.978043"
                                 y3="1.417162"
                                 z3="1.391653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.532335"
                                 y3="2.131706"
                                 z3="0.649166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.403341"
                                 y3="-2.941499"
                                 z3="0.249368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.131378"
                                 y3="-3.05108"
                                 z3="-1.433372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.328991"
                                 y3="-1.100158"
                                 z3="-2.95614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.868173"
                                 y3="-2.79169"
                                 z3="-3.198114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.040709"
                                 y3="-1.514619"
                                 z3="-2.705216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.143301"
                                 y3="0.269631"
                                 z3="-0.886198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.71356"
                                 y3="2.067281"
                                 z3="0.079456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.295205"
                                 y3="-2.560593"
                                 z3="0.139506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14Br2N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.95869999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2862620 0.1362499 0.1101580</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= 10731 NPrTT= 53733 LenC2= 9951 LenP2D= 32316.</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= 230 RedAO= T EigKep= 4.94D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-864.280948857856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.010669777784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.270279080071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.539015171591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528345393806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.638116557760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099101386169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.658253252615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020136694855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.662532988820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004279736205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663003228789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000470239969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663057979009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054750220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663065876409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007897399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663066978310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067252004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067274064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067276553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067277008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067277074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.663067277064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-864.663067277</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.429357208582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.043130586022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.817399485915e+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=359206429.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180454 IEndB=      180454 NGot=   402653184 MDV=    49609836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609836 LenY=    49556495</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=  26565 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652610 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=359036321.</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= 26565 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.89D+02 9.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 104 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.19D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.51D-04 1.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.61D-08 3.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.21D-11 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.91D-15 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.20D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 105 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 193.41 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">235.342 20.261 208.556 -27.090 4.843 136.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">399.125 52.400 401.594 -84.600 -12.547 246.842</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">PT3211.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:15:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.81310 -18.76578 -18.76489 -14.05678 -14.00739 -10.02607 -10.02560 -9.99468 -9.98186 -9.97759 -9.97417 -9.94149 -9.94106 -9.93799 -9.93046 -9.93010 -9.92951 -9.91977 -0.99487 -0.98613 -0.96748 -0.88834 -0.85143 -0.82177 -0.78184 -0.75858 -0.74598 -0.71126 -0.67962 -0.66320 -0.65427 -0.64006 -0.59069 -0.57169 -0.56978 -0.54422 -0.51651 -0.50040 -0.46826 -0.46656 -0.45099 -0.44540 -0.43092 -0.42652 -0.41082 -0.40517 -0.40402 -0.39667 -0.38888 -0.37978 -0.37426 -0.36615 -0.36378 -0.36260 -0.35879 -0.35264 -0.35041 -0.34386 -0.33579 -0.33183 -0.32376 -0.31032 -0.30080 -0.28522 -0.26591 -0.26469 -0.25455 -0.24276 -0.23811 -0.21936 -0.21101 -0.18102</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.08040 -0.07494 -0.06187 -0.05185 -0.04626 -0.02944 0.01264 0.02617 0.03269 0.04021 0.04787 0.05094 0.06886 0.07193 0.07761 0.07996 0.09101 0.09411 0.09652 0.10618 0.10905 0.11957 0.12437 0.13637 0.14155 0.14343 0.14720 0.15364 0.15722 0.16216 0.17102 0.18273 0.19283 0.19873 0.20754 0.21052 0.21687 0.21730 0.23030 0.23284 0.24336 0.24632 0.25746 0.26940 0.27447 0.28341 0.29391 0.30071 0.31258 0.31615 0.31909 0.33246 0.33522 0.33762 0.34129 0.34509 0.35271 0.35813 0.36900 0.37462 0.37749 0.37988 0.39162 0.39222 0.39907 0.40504 0.41088 0.41625 0.41905 0.42082 0.43717 0.44128 0.44855 0.44928 0.45963 0.46250 0.47671 0.48208 0.49109 0.49943 0.50366 0.50914 0.52163 0.54488 0.57205 0.58111 0.60879 0.61790 0.62920 0.63461 0.65990 0.68560 0.71395 0.71800 0.72333 0.73465 0.76226 0.76911 0.77368 0.78998 0.79646 0.81717 0.82760 0.85252 0.86538 0.88667 0.89758 0.91671 0.92126 0.94252 0.95456 0.96401 0.97478 0.98504 1.01860 1.04296 1.04961 1.05813 1.08333 1.08766 1.09219 1.12480 1.13186 1.15014 1.15556 1.17647 1.18138 1.22297 1.24032 1.28820 1.36660 1.41243 1.42988 1.49615 1.51781 1.68130 1.70807 1.73141 7.38166 8.18621 22.25887 22.34289 22.44615 22.49797 22.51212 22.56104 22.56763 22.57098 22.63187 22.64521 22.67040 22.67673 22.78470 31.48083 31.50819 41.50818 41.53195 41.54747</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.024912 -0.007076 -0.216409 -0.222786 -0.407332 -0.167974 -0.078527 -0.416402 -0.509782 -0.514386 0.197996 0.187241 -0.441437 0.355110 -0.633968 0.242693 -0.265869 -0.388023 -0.265210 -0.189139 0.254685 0.255665 0.274144 0.264203 0.264941 0.275498 0.257584 0.242625 0.232065 0.219448 0.261299 0.281564 0.272460 0.360188</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.024912 -0.007076 -0.216409 -0.222786 -0.047144 -0.167974 -0.078527 0.093948 0.028564 0.026053 0.197996 0.187241 0.058772 0.355110 0.078844 0.242693 0.015695 -0.388023 -0.265210 0.083320</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.57353180e-02 -1.01105763e-01 2.01146972e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35342212e+02 2.02607168e+01 2.08556319e+02 -2.70902312e+01 4.84291383e+00 1.36323748e+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">-9.8855 -8.2189 -3.4010 0.0005 0.0007 0.0007 8.6621 13.1070 25.2665</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">2.9846 12.4111 25.2254 43.6630 68.2126 74.1235 86.3424 96.1096 100.9918 114.2276 120.5313 127.7593 159.8176 199.7006 212.5999 233.4046 264.8187 280.9407 302.1618 325.6201 336.7964 381.4708 439.4521 453.3762 454.3793 485.4540 533.9866 538.7080 543.3331 553.6460 555.8508 579.6438 616.6130 651.6468 658.3169 701.6658 709.8277 802.4938 821.3185 833.4098 857.2756 858.2096 888.6238 902.6956 970.7199 977.4296 1009.0312 1021.7113 1049.6987 1063.0159 1079.6799 1106.9882 1117.2805 1141.8941 1159.0965 1171.6265 1200.5389 1207.5199 1217.7742 1232.7103 1258.3135 1282.0120 1290.5730 1296.1857 1337.6612 1366.7872 1379.0288 1382.8595 1397.1142 1404.5429 1426.9226 1433.5081 1437.6606 1440.9512 1453.7622 1456.8236 1474.1944 1502.1016 1570.3508 1589.2729 1621.3471 1688.2259 2931.8769 2957.8985 3002.7151 3013.5987 3023.2108 3024.8504 3034.0798 3077.8273 3083.7548 3090.6106 3095.2557 3170.0339 3187.0759 3488.3397</array>
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               <property>
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                        id="a10"
                        x3="-3.448485"
                        y3="-1.67626"
                        z3="-0.861108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.370944"
                        y3="-0.815553"
                        z3="1.167082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.202787"
                        y3="-0.164605"
                        z3="-0.947547"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.36092"
                        y3="1.763116"
                        z3="0.704578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.163807"
                        y3="0.544024"
                        z3="0.220072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.768444"
                        y3="2.727224"
                        z3="-1.326398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.427512"
                        y3="0.274492"
                        z3="0.813532"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.679455"
                        y3="-0.323769"
                        z3="-0.779062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.163265"
                        y3="-0.860002"
                        z3="0.394359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.43305"
                        y3="-1.448009"
                        z3="-1.170579"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.684616"
                        y3="-1.740197"
                        z3="-0.596103"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.137317"
                        y3="1.752977"
                        z3="1.61916"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.935481"
                        y3="2.306526"
                        z3="0.093646"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.052836"
                        y3="-2.820997"
                        z3="0.438609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.647047"
                        y3="-2.562579"
                        z3="1.176058"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.528443"
                        y3="-1.872439"
                        z3="-0.974742"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.938485"
                        y3="-2.16865"
                        z3="-1.707018"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.118989"
                        y3="1.603232"
                        z3="1.773299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.030243"
                        y3="2.647933"
                        z3="0.674316"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.003857"
                        y3="2.259908"
                        z3="-1.978545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.497529"
                        y3="3.797782"
                        z3="-1.202799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.732995"
                        y3="2.659778"
                        z3="-1.856456"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.285801"
                        y3="-0.100402"
                        z3="-1.240367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.265945"
                        y3="-2.612375"
                        z3="-0.901986"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74628"
                        y3="0.874806"
                        z3="2.15873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.95869999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14Br2N2O3/c1-16(7-17-11(18)2-3-12(17)19)6-8-4-9(14)5-10(15)13(8)20/h4-5,20H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,17,20,13,8,14,19,18,11,12,16,2,1,7,6,3,4,5/E:(2,3)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrBrO1O1ONNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s9;s3s6s9;s4s6s10;s7;s13;s7;s5s14;s14;s1s16;s2s17;s18s19;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s17;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
