<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189257</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.94443"
                        y3="-2.35304"
                        z3="-0.22411"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.01514"
                        y3="-1.63682"
                        z3="-0.20118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.03435"
                        y3="1.71264"
                        z3="0.74706"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.51039"
                        y3="0.40115"
                        z3="0.64981"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.97325"
                        y3="-0.20638"
                        z3="0.07019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.44718"
                        y3="0.20464"
                        z3="1.46859"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.18499"
                        y3="0.91369"
                        z3="-0.95368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.71354"
                        y3="-1.47605"
                        z3="-0.37724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4636"
                        y3="-0.55497"
                        z3="0.10818"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87226"
                        y3="0.43397"
                        z3="0.22496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59233"
                        y3="-0.77478"
                        z3="0.1714"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.50907"
                        y3="1.65892"
                        z3="-0.04834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94704"
                        y3="-0.71995"
                        z3="-0.15035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.86782"
                        y3="1.67355"
                        z3="-0.36358"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.60242"
                        y3="0.48352"
                        z3="-0.41658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.02599"
                        y3="1.16937"
                        z3="1.77485"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.53896"
                        y3="0.30916"
                        z3="1.49418"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17544"
                        y3="-0.5395"
                        z3="2.22638"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65404"
                        y3="1.83416"
                        z3="-0.67019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.24743"
                        y3="1.1689"
                        z3="-1.04117"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.83703"
                        y3="0.62647"
                        z3="-1.9527"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.56505"
                        y3="-2.30242"
                        z3="0.32962"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.78997"
                        y3="-1.29971"
                        z3="-0.46581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.35242"
                        y3="-1.83426"
                        z3="-1.35055"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.09021"
                        y3="-1.73084"
                        z3="0.36446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.93789"
                        y3="2.58758"
                        z3="-0.02181"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.36305"
                        y3="2.62187"
                        z3="-0.57474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.95463"
                        y3="1.92527"
                        z3="1.73711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.66338"
                        y3="0.50315"
                        z3="-0.66377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.0271999999998</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/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/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-18438.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=000189257.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189257</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 14 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="29">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 2 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 9 4 28 9 10 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 25 14 26 15 15 27 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.915 1.2113 1.4156 1.0158 1.4547 1.4468 1.5327 1.5322 1.5363 1.5498 1.0963 1.0971 1.0963 1.0998 1.0962 1.0962 1.0975 1.0944 1.0982 1.408 1.4074 1.3935 1.097 1.3949 1.0906 1.396 1.3995 1.0905 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 3 3 9 6 6 6 7 7 8 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 4 4 4 11 10 10 13 10 10 14 1 1 11 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 9 10 10 7 8 9 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 11 12 12 13 25 25 14 26 26 11 15 15 15 27 27 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">103.4054 113.077 110.6628 122.1256 111.7725 109.7763 109.8249 110.0564 108.385 106.8949 111.8438 110.7663 111.84 106.9758 107.9977 107.1709 111.8923 110.9448 111.9369 107.076 107.5161 107.213 111.6843 111.3679 111.668 107.8495 106.3038 107.7143 116.0737 123.7281 119.9713 118.7135 120.6092 120.5582 118.1767 120.491 121.3263 119.5881 119.9627 120.4467 118.7952 118.903 122.3016 120.7262 119.6857 119.5877 118.647 121.0612 120.2916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">28 28 3 3 10 10 3 3 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 4 4 12 12 4 4 11 11 10 10 25 25 10 10 26 26 1 1 11 11 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">9 10 2 5 2 5 11 12 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 13 25 13 25 14 26 14 26 1 15 1 15 15 27 15 27 14 29 14 29 13 29 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-121.0101 97.871 -168.4915 16.7779 -32.4006 152.8688 -175.1782 0.8758 47.8128 -136.1332 51.0804 -68.1557 172.3641 173.4952 54.2591 -65.2211 -69.2523 171.5116 52.0314 -58.6233 60.8923 -179.3886 179.1222 -61.3623 58.3569 62.5476 -177.9368 -58.2177 57.5723 -63.0769 176.4578 -178.9999 60.3508 -60.1145 -61.4969 177.8538 57.3885 -120.6367 53.6709 116.9977 -68.6947 -1.5989 172.7087 175.6764 -5.2034 -0.3796 178.7406 -175.4357 5.1307 0.5452 -178.8884 -179.8562 -0.0512 1.0313 -179.1637 -0.2795 179.9451 179.1512 -0.6242 -179.8849 -0.0402 0.3103 -179.8451 -0.1404 -179.9863 179.6352 -0.2106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6903 NPrTT= 34533 LenC2= 6457 LenP2D= 21639.</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= 179 RedAO= T EigKep= 7.29D-04 NBF= 179</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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 14 out of a maximum of 155</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="81">0.00147 0.00289 0.00341 0.00363 0.00538 0.00631 0.01083 0.01751 0.01840 0.01988 0.02071 0.02097 0.02114 0.02122 0.02131 0.02143 0.02161 0.04630 0.05135 0.05418 0.05450 0.05535 0.05647 0.05725 0.05759 0.06072 0.06350 0.15316 0.15525 0.15747 0.15903 0.15981 0.15989 0.15999 0.16000 0.16007 0.16011 0.16026 0.16038 0.16071 0.16188 0.17514 0.18832 0.19417 0.21992 0.23496 0.23761 0.24420 0.24978 0.25079 0.26913 0.27238 0.28722 0.29470 0.29880 0.31489 0.33770 0.33912 0.33987 0.34021 0.34042 0.34086 0.34110 0.34309 0.34506 0.34663 0.34760 0.34824 0.35192 0.39228 0.40862 0.41692 0.44288 0.44727 0.45593 0.46212 0.46653 0.49266 0.54762 0.62611 0.88956</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.09429289D-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">0.00221743 0.00000298 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000272 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.71589 2.39268 2.74868 1.88872 2.67700 2.72107 2.94470 2.94413 2.93468 2.94109 2.08231 2.08866 2.09011 2.08080 2.08996 2.08855 2.08562 2.08887 2.08292 2.69200 2.68695 2.65749 2.05709 2.66312 2.06273 2.66217 2.67042 2.06954 2.06524 1.83171 2.05161 1.98309 2.23590 1.93345 1.88888 1.95575 1.89888 1.92176 1.86267 1.96032 1.89804 1.94440 1.87507 1.90722 1.87553 1.95216 1.90309 1.93135 1.89537 1.89875 1.88146 1.94461 1.90270 1.94127 1.89851 1.87492 1.90088 2.06383 2.12792 2.09143 2.12315 2.06929 2.09031 2.06542 2.09678 2.12078 2.09270 2.08999 2.10011 2.05979 2.07486 2.14853 2.11747 2.08283 2.08285 2.05191 2.11492 2.11634 -1.85134 1.44613 -3.05605 0.08534 -0.09622 3.04517 -2.96241 0.14756 0.35501 -2.81820 0.84359 -1.22941 2.98983 2.92392 0.85093 -1.21302 -1.31016 2.90003 0.83608 -1.08018 1.01635 3.08292 3.12870 -1.05796 1.00861 1.09302 -3.09363 -1.02706 1.00465 -1.09079 3.09609 3.10670 1.01125 -1.08505 -1.10335 3.08439 0.98809 -2.13453 1.00727 1.98835 -1.15304 -0.06982 3.07199 3.10328 -0.05970 -0.00631 3.11389 -3.10343 0.06800 0.00715 -3.10461 -3.13954 0.00000 0.02376 -3.11989 -0.00162 -3.13456 3.10996 -0.02298 -3.13828 -0.00218 0.00538 3.14149 -0.00452 -3.14062 3.12842 -0.00768</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00002 0.00004 0.00005 -0.00002 0.00002 0.00006 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00007 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00003 0.00006 0.00017 0.00001 -0.00034 -0.00007 0.00006 0.00008 -0.00001 -0.00023 0.00004 -0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00010 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00008 -0.00019 0.00009 -0.00008 -0.00007 0.00030 0.00005 -0.00020 -0.00001 0.00006 0.00002 0.00009 -0.00018 0.00000 -0.00001 -0.00013 0.00012 0.00005 -0.00003 -0.00003 0.00002 -0.00008 -0.00002 -0.00005 0.00010 0.00000 0.00006 0.00002 -0.00002 0.00000 -0.00020 0.00014 0.00006 -0.00003 0.00004 -0.00001 -0.00002 -0.00008 0.00011 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00266 0.00279 -0.00060 -0.00095 -0.00077 -0.00112 -0.00007 -0.00006 0.00008 0.00008 -0.00084 -0.00067 -0.00072 -0.00087 -0.00070 -0.00075 -0.00074 -0.00058 -0.00063 -0.00035 -0.00039 -0.00025 -0.00024 -0.00029 -0.00015 -0.00015 -0.00019 -0.00006 -0.00017 -0.00023 -0.00025 -0.00028 -0.00033 -0.00036 -0.00049 -0.00055 -0.00057 -0.00090 -0.00053 -0.00087 -0.00051 -0.00081 -0.00045 0.00029 0.00022 0.00028 0.00021 -0.00021 -0.00060 -0.00021 -0.00060 -0.00011 -0.00015 -0.00004 -0.00008 0.00000 -0.00002 0.00038 0.00036 -0.00010 -0.00013 -0.00006 -0.00008 0.00013 0.00016 0.00016 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00019 -0.00003 0.00005 -0.00004 0.00024 0.00025 -0.00005 -0.00003 -0.00004 0.00017 0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00027 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00028 0.00004 -0.00034 0.00000 0.00008 0.00000 0.00010 -0.00006 -0.00002 -0.00011 0.00000 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00004 0.00007 0.00004 -0.00007 -0.00008 0.00000 0.00003 -0.00009 0.00006 -0.00008 0.00010 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00008 0.00008 0.00007 0.00001 -0.00008 -0.00001 0.00006 -0.00004 0.00007 0.00002 -0.00009 0.00237 0.00249 -0.00016 0.00016 -0.00030 0.00002 -0.00029 0.00014 -0.00016 0.00027 -0.00229 -0.00226 -0.00218 -0.00223 -0.00220 -0.00212 -0.00206 -0.00203 -0.00194 -0.00031 -0.00035 -0.00031 -0.00035 -0.00039 -0.00036 -0.00019 -0.00023 -0.00019 -0.00033 -0.00031 -0.00038 -0.00029 -0.00028 -0.00034 -0.00067 -0.00066 -0.00072 -0.00067 -0.00100 -0.00062 -0.00096 -0.00050 -0.00083 0.00029 0.00040 -0.00015 -0.00003 -0.00040 -0.00043 0.00001 -0.00002 0.00021 0.00018 0.00009 0.00006 0.00010 0.00006 0.00013 0.00009 -0.00010 -0.00010 -0.00007 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00015 0.00003 0.00022 -0.00004 -0.00010 0.00018 0.00000 0.00005 -0.00005 -0.00007 0.00007 -0.00002 0.00002 0.00006 -0.00003 -0.00001 0.00003 -0.00006 -0.00001 -0.00001 -0.00011 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00026 0.00011 -0.00021 0.00007 -0.00008 -0.00006 0.00059 0.00009 -0.00054 0.00000 0.00014 0.00002 0.00019 -0.00024 -0.00001 -0.00013 -0.00014 0.00018 0.00003 -0.00009 -0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00003 -0.00008 0.00005 0.00005 -0.00011 0.00006 -0.00028 0.00024 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00016 0.00019 0.00006 0.00004 -0.00010 -0.00002 0.00005 -0.00003 0.00008 0.00004 -0.00012 0.00504 0.00528 -0.00076 -0.00079 -0.00107 -0.00110 -0.00036 0.00007 -0.00009 0.00035 -0.00313 -0.00293 -0.00290 -0.00310 -0.00290 -0.00287 -0.00280 -0.00260 -0.00257 -0.00065 -0.00074 -0.00057 -0.00060 -0.00068 -0.00051 -0.00034 -0.00043 -0.00025 -0.00050 -0.00054 -0.00063 -0.00057 -0.00061 -0.00071 -0.00116 -0.00120 -0.00130 -0.00156 -0.00154 -0.00149 -0.00146 -0.00131 -0.00128 0.00058 0.00062 0.00013 0.00018 -0.00062 -0.00103 -0.00020 -0.00061 0.00010 0.00003 0.00006 -0.00002 0.00010 0.00004 0.00051 0.00045 -0.00020 -0.00023 -0.00013 -0.00015 0.00006 0.00008 0.00012 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.71573 2.39272 2.74890 1.88869 2.67690 2.72125 2.94470 2.94418 2.93463 2.94103 2.08237 2.08864 2.09013 2.08086 2.08993 2.08854 2.08566 2.08881 2.08290 2.69200 2.68684 2.65751 2.05711 2.66310 2.06269 2.66214 2.67040 2.06952 2.06526 1.83144 2.05172 1.98287 2.23597 1.93337 1.88882 1.95634 1.89897 1.92122 1.86267 1.96046 1.89806 1.94459 1.87483 1.90721 1.87541 1.95203 1.90327 1.93138 1.89527 1.89874 1.88149 1.94458 1.90275 1.94126 1.89854 1.87483 1.90094 2.06388 2.12781 2.09149 2.12287 2.06954 2.09036 2.06543 2.09679 2.12076 2.09268 2.08983 2.10030 2.05985 2.07490 2.14844 2.11745 2.08288 2.08282 2.05199 2.11496 2.11622 -1.84630 1.45141 -3.05681 0.08455 -0.09729 3.04407 -2.96277 0.14763 0.35493 -2.81786 0.84046 -1.23234 2.98693 2.92083 0.84803 -1.21589 -1.31296 2.89743 0.83351 -1.08084 1.01561 3.08235 3.12810 -1.05864 1.00810 1.09268 -3.09406 -1.02731 1.00416 -1.09133 3.09546 3.10613 1.01064 -1.08576 -1.10451 3.08319 0.98679 -2.13610 1.00573 1.98686 -1.15450 -0.07113 3.07070 3.10386 -0.05908 -0.00618 3.11407 -3.10405 0.06697 0.00695 -3.10522 -3.13943 0.00002 0.02382 -3.11991 -0.00153 -3.13452 3.11047 -0.02253 -3.13849 -0.00240 0.00526 3.14134 -0.00446 -3.14054 3.12854 -0.00754</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">0.000072 0.000019 0.008218 0.002217</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">-3.035992e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 9 4 28 9 10 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 25 14 26 15 15 27 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9664 1.2662 1.4545 0.9995 1.4166 1.4399 1.5583 1.558 1.553 1.5564 1.1019 1.1053 1.106 1.1011 1.106 1.1052 1.1037 1.1054 1.1022 1.4245 1.4219 1.4063 1.0886 1.4093 1.0915 1.4088 1.4131 1.0952 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 3 3 9 6 6 6 7 7 8 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 4 4 4 11 10 10 13 10 10 14 1 1 11 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 9 10 10 7 8 9 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 11 12 12 13 25 25 14 26 26 11 15 15 15 27 27 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">104.949 117.5489 113.6226 128.1078 110.7783 108.225 112.0562 108.7976 110.1087 106.7232 112.3182 108.7498 111.4057 107.4335 109.2759 107.4602 111.8508 109.0389 110.6582 108.5965 108.7905 107.7997 111.418 109.0168 111.2264 108.7765 107.4249 108.9126 118.2487 121.921 119.8303 121.6477 118.5618 119.7659 118.3398 120.1365 121.512 119.9028 119.7478 120.3273 118.0171 118.8808 123.102 121.3221 119.3376 119.3385 117.5657 121.1759 121.2576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">28 28 3 3 10 10 3 3 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 4 4 12 12 4 4 11 11 10 10 25 25 10 10 26 26 1 1 11 11 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">9 10 2 5 2 5 11 12 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 13 25 13 25 14 26 14 26 1 15 1 15 15 27 15 27 14 29 14 29 13 29 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-106.0739 82.8569 -175.0989 4.8895 -5.5131 174.4753 -169.7336 8.4545 20.3408 -161.4712 48.3339 -70.44 171.3045 167.5285 48.7547 -69.5008 -75.0666 166.1595 47.904 -61.8898 58.2326 176.6383 179.2612 -60.6164 57.7892 62.6257 -177.2519 -58.8463 57.5624 -62.4977 177.3928 178.0006 57.9405 -62.169 -63.2172 176.7227 56.6132 -122.2998 57.7122 113.9238 -66.0642 -4.0003 176.0118 177.805 -3.4208 -0.3617 178.4125 -177.8135 3.896 0.4096 -177.8809 -179.8822 -0.0002 1.3613 -178.7567 -0.0931 -179.597 178.1875 -1.3165 -179.8104 -0.1249 0.3085 179.9941 -0.259 -179.9443 179.245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.94443"
                                 y3="-2.353036"
                                 z3="-0.224107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.015142"
                                 y3="-1.636819"
                                 z3="-0.201176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.034352"
                                 y3="1.71264"
                                 z3="0.747057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.510394"
                                 y3="0.401152"
                                 z3="0.649805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.973254"
                                 y3="-0.206379"
                                 z3="0.070185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.447175"
                                 y3="0.204635"
                                 z3="1.468587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.184986"
                                 y3="0.913694"
                                 z3="-0.953679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.713537"
                                 y3="-1.476054"
                                 z3="-0.377241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.463596"
                                 y3="-0.554967"
                                 z3="0.108176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.872256"
                                 y3="0.433971"
                                 z3="0.224964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.592328"
                                 y3="-0.774782"
                                 z3="0.171398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.509074"
                                 y3="1.658923"
                                 z3="-0.04834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.94704"
                                 y3="-0.719949"
                                 z3="-0.150347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.867818"
                                 y3="1.673548"
                                 z3="-0.363576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.602417"
                                 y3="0.483524"
                                 z3="-0.416581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.025993"
                                 y3="1.16937"
                                 z3="1.774854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.538955"
                                 y3="0.309161"
                                 z3="1.49418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.175438"
                                 y3="-0.539498"
                                 z3="2.226383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.654038"
                                 y3="1.834158"
                                 z3="-0.670192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.247431"
                                 y3="1.168904"
                                 z3="-1.041175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.837025"
                                 y3="0.626466"
                                 z3="-1.9527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.565051"
                                 y3="-2.30242"
                                 z3="0.329623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.789971"
                                 y3="-1.299711"
                                 z3="-0.465805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.35242"
                                 y3="-1.834259"
                                 z3="-1.350553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.09021"
                                 y3="-1.730835"
                                 z3="0.364464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.93789"
                                 y3="2.587575"
                                 z3="-0.021814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.363047"
                                 y3="2.621867"
                                 z3="-0.574736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.954628"
                                 y3="1.925267"
                                 z3="1.737113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.663379"
                                 y3="0.503151"
                                 z3="-0.663767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.0271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9189163 0.2082573 0.1787330</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="179">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="179">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="179">1.21279 0.79108 1.25647 1.05935 1.35686 0.43614 0.26843 0.55031 0.02378 0.01242 0.02123 1.13243 0.85923 0.97104 0.84612 1.29268 1.09368 1.03126 0.38090 0.23348 0.34894 1.13248 0.85924 0.96013 0.94602 1.33117 0.97415 1.09086 0.49226 0.28386 0.33348 1.15949 0.83060 0.84833 0.79349 0.94935 0.82466 1.19557 0.10856 0.06963 0.42315 1.17434 0.81395 0.73049 0.48316 0.82283 0.89030 0.87480 0.05423 -0.03538 -0.02953 1.17422 0.81425 0.72476 0.70379 0.92289 0.92793 0.87118 0.23758 0.21640 0.14089 1.17421 0.81426 0.72329 0.71075 0.93009 0.90149 0.89606 0.22508 0.18704 0.17954 1.17423 0.81425 0.72562 0.70430 0.90749 0.88287 0.92975 0.19459 0.14114 0.23887 1.17461 0.81379 0.79635 0.32132 0.91320 0.83400 0.71660 0.05444 0.04864 0.16750 1.17439 0.81398 0.76771 0.33170 0.80372 0.96007 0.81475 -0.09341 -0.15034 0.17464 1.17432 0.81399 0.75223 0.53911 0.90212 0.94802 0.79064 -0.02613 0.17270 0.20775 1.17431 0.81409 0.74804 0.53889 0.92286 0.92976 0.79008 0.07685 0.17660 0.23767 1.17446 0.81394 0.74685 0.67279 0.90510 0.82433 0.82967 0.00562 -0.03343 0.27042 1.17439 0.81412 0.75691 0.50602 0.91629 0.93579 0.76866 -0.01077 0.09345 0.23174 1.17435 0.81409 0.75391 0.51582 0.94367 0.89958 0.79076 0.17499 -0.05899 0.21751 0.51523 0.27407 0.51258 0.26076 0.51385 0.25800 0.50830 0.22419 0.51346 0.26938 0.51395 0.26111 0.51238 0.26055 0.51449 0.27280 0.51134 0.25192 0.50085 0.19182 0.51173 0.21119 0.51702 0.24612 0.47137 0.15781 0.51461 0.23246</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1526 3.8171 1.7490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7184</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5084 -98.9091 -96.9782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7409 3.4239 1.3003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9569 -2.4439 -0.5130 -4.7409 3.4239 1.3003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">92.6732 84.4884 1.4555 15.9491 42.6265 -9.3748 36.8120 28.4254 7.0309 6.0394</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4636.5138 -1225.4051 -339.7212 -332.4819 -80.2324 -249.5194 -35.2532 -127.3353 -22.1592 -994.1948 -882.0926 -258.9334 -28.0450 -23.1685 -80.5153</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.959727"
                                 y3="-2.450464"
                                 z3="-0.301899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.050718"
                                 y3="-1.632011"
                                 z3="-0.447853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.035022"
                                 y3="1.836123"
                                 z3="0.538959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.528853"
                                 y3="0.510477"
                                 z3="0.219361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.997973"
                                 y3="-0.197173"
                                 z3="0.060805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.375155"
                                 y3="0.26654"
                                 z3="1.499866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.429934"
                                 y3="0.865577"
                                 z3="-0.993343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.745889"
                                 y3="-1.5261"
                                 z3="-0.232921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.477383"
                                 y3="-0.499353"
                                 z3="-0.076122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.900492"
                                 y3="0.463604"
                                 z3="0.051542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.600995"
                                 y3="-0.772634"
                                 z3="-0.050174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.622557"
                                 y3="1.688236"
                                 z3="0.026558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.00211"
                                 y3="-0.73845"
                                 z3="-0.165658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.026924"
                                 y3="1.673535"
                                 z3="-0.089852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.743467"
                                 y3="0.459299"
                                 z3="-0.185364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.062563"
                                 y3="1.303933"
                                 z3="1.700626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.474122"
                                 y3="0.224636"
                                 z3="1.610031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.9391"
                                 y3="-0.40102"
                                 z3="2.266376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.917371"
                                 y3="1.827816"
                                 z3="-0.838982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.520664"
                                 y3="1.030201"
                                 z3="-0.913626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.216082"
                                 y3="0.508529"
                                 z3="-2.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.497734"
                                 y3="-2.30144"
                                 z3="0.512292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.835169"
                                 y3="-1.340377"
                                 z3="-0.203898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.477644"
                                 y3="-1.9241"
                                 z3="-1.225169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.052247"
                                 y3="-1.712737"
                                 z3="-0.057685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.082959"
                                 y3="2.63611"
                                 z3="0.069571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.573228"
                                 y3="2.622369"
                                 z3="-0.114864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.909321"
                                 y3="1.929014"
                                 z3="1.526132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.832492"
                                 y3="0.449155"
                                 z3="-0.27651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.0271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.078950 0.000000 6.635464 3.605829 0.000000 5.402429 2.303861 1.454540 0.000000 7.322463 2.471699 2.866374 2.573414 0.000000 8.026765 3.577864 2.977105 3.130596 1.558266 0.000000 8.129041 3.492302 3.004249 3.164335 1.557965 2.564749 0.000000 7.761167 2.705801 4.387385 3.834257 1.552965 2.520626 2.529464 0.000000 5.781001 1.266153 2.455291 1.416607 1.556360 2.582996 2.552799 2.494978 0.000000 4.239768 2.906583 2.422312 1.439927 3.954079 4.518587 4.472802 5.062480 2.568633 0.000000 2.905529 2.815717 3.755166 2.501055 4.636160 5.314563 5.374342 5.402803 3.090593 1.424547 0.000000 4.764356 4.288999 2.710562 2.460255 4.990515 5.400831 5.219639 6.262547 3.795486 1.421874 2.462160 0.000000 1.966364 4.159748 4.839767 3.765071 6.028703 6.667344 6.680506 6.794145 4.486763 2.430824 1.406281 2.798020 0.000000 4.233492 5.261366 4.113544 3.753914 6.310438 6.744883 6.569635 7.491937 5.001041 2.450640 2.831711 1.409261 2.413303 0.000000 2.920115 5.237050 5.025360 4.291753 6.777800 7.317918 7.230185 7.748195 5.309258 2.852832 2.475100 2.460377 1.408758 1.413126 0.000000 8.210856 4.157313 2.396585 3.040296 2.224074 1.101909 2.754013 3.494943 2.986883 4.373950 5.396870 4.990044 6.665928 6.358008 7.112834 0.000000 9.052152 4.404738 3.946074 4.192948 2.181064 1.105270 2.877271 2.644215 3.513932 5.601114 6.376353 6.466762 7.744331 7.826532 8.414706 1.779211 0.000000 7.641339 3.528224 3.407974 3.290955 2.215753 1.106037 3.531423 2.857131 2.762894 4.516141 5.110476 5.494587 6.428579 6.741589 7.169929 1.800606 1.782843 0.000000 8.117057 3.950668 2.332816 2.925831 2.217362 2.849097 1.101114 3.507492 2.840991 4.150926 5.272588 4.623806 6.486859 5.993300 6.831311 2.597141 3.315316 3.822489 0.000000 9.187289 4.398277 3.861245 4.181905 2.185075 2.778545 1.105960 2.756504 3.507493 5.535478 6.439757 6.249489 7.764001 7.619617 8.315777 3.005878 2.649518 3.829119 1.792291 0.000000 7.949223 3.425429 3.612960 3.496200 2.205378 3.528968 1.105215 2.757547 2.794045 4.607375 5.358620 5.383408 6.606745 6.636794 7.196761 3.805058 3.849684 4.387826 1.793863 1.786603 0.000000 7.503255 2.712545 4.815090 4.099627 2.209421 2.754061 3.507353 1.103664 2.770482 5.215568 5.352631 6.509288 6.719414 7.663822 7.780964 3.821024 2.922229 2.645842 4.383322 3.765562 3.791251 0.000000 8.865219 3.803503 5.008304 4.706290 2.179971 2.759826 2.732058 1.105381 3.463868 6.018090 6.462985 7.136374 7.860453 8.420759 8.765397 3.709680 2.422799 3.252649 3.757489 2.494447 3.054171 1.795913 0.000000 7.512920 2.565054 4.818488 4.087689 2.205922 3.497889 2.799699 1.102232 2.711320 5.147737 5.338451 6.373997 6.671997 7.519396 7.675039 4.376388 3.694373 3.847166 3.813124 3.148467 2.571656 1.778078 1.796275 0.000000 3.009539 2.140376 4.160177 2.742136 4.326113 5.093661 5.254817 4.804960 2.805649 2.184358 1.088566 3.449488 2.182398 3.920104 3.460738 5.396629 6.088961 4.801323 5.376225 6.270062 5.195417 4.623178 5.900991 4.682692 0.000000 5.855512 4.799705 2.312174 2.671833 4.968056 5.247417 4.962940 6.382262 4.050642 2.180230 3.449961 1.091550 3.889232 2.175079 3.446999 4.649773 6.250550 5.497915 4.181082 5.911532 5.230963 6.749678 7.135228 6.578067 4.350817 0.000000 5.090972 6.292179 4.720342 4.625890 7.152717 7.512476 7.273398 8.413870 5.937618 3.439691 3.926821 2.167423 3.409378 1.095153 2.170904 7.004855 8.572294 7.564496 6.579022 8.287587 7.360838 8.639197 9.295828 8.462739 5.015152 2.497127 0.000000 6.799203 4.074005 0.999469 1.965872 3.321193 2.974028 3.719159 4.803978 2.964267 2.756314 4.010652 2.952474 5.027605 4.262710 5.170853 2.248916 3.952184 3.177581 3.104234 4.449953 4.460283 5.062064 5.393905 5.386319 4.429286 2.567242 4.823573 0.000000 3.028226 6.242818 6.084110 5.384577 7.864331 8.399662 8.303911 8.802963 6.383913 3.945687 3.462162 3.454107 2.184718 2.189526 1.092880 8.183618 9.498554 8.221113 7.891607 9.392820 8.234870 8.807988 9.832160 8.694288 4.360265 4.354485 2.516890 6.197412 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8809875 0.2028701 0.1720734</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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6903 NPrTT= 34533 LenC2= 6432 LenP2D= 21480.</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= 179 RedAO= T EigKep= 7.45D-04 NBF= 179</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29.</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">-644.886921881982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.792151082793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094770799190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.132468748199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340317665406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.195873760747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063405012548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.261292937615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065419176868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.264788214795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003495277180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265194609160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406394365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265275357788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080748628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265278931470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003573682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279210826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279235162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279238709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279239140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279239234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265279239229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-645.265279239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.339294681247e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.448082449481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194545633432e+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=132806894.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116879 IEndB=      116879 NGot=   939524096 MDV=   809633113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   809633113 LenY=   809600631</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=  16110 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">8.46906936e-01 1.50176343e+00 6.88115275e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 8 8 7 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">-0.009131090 -0.015664609 -0.000564016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018489168 -0.065397938 -0.023251002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006103842 0.031494602 0.030142609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064244 -0.009202435 -0.020809334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007510781 -0.000848490 -0.000956284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154357 0.004679180 0.008038364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476574 0.012872097 -0.005340242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279307 -0.007034482 -0.002199447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010808619 0.046966564 0.026159337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006326480 -0.008720336 0.007341875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531956 -0.012896522 0.003188822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009602240 0.009316453 0.002176135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260201 0.002555475 -0.001265038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446410 0.005629753 -0.002025399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012331903 0.003066471 -0.003144884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135374 0.003081452 0.000913695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005725880 -0.000327332 -0.001986717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001362096 -0.005228120 0.003576565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152701 -0.000170232 0.000300025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007327612 -0.001075475 0.000320621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640502 -0.003670152 -0.005308299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998149 -0.002743119 0.003740855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006426007 0.004548566 0.000503414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001953702 -0.000050525 -0.003317906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003407615 0.005443062 -0.000053658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681810 0.000092208 0.000271963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394372 0.002519985 -0.000760615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574361 0.001560189 -0.015294956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002831014 -0.000796289 -0.000396483</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065397938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012099634</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">-645.279295912106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345046838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049134733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279344442709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000604130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345344979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345403481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345440189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345441240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345441277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279345441300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-645.279345441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.332448410659e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.419894587371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180793028362e+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=132806894.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116879 IEndB=      116879 NGot=   939524096 MDV=   809633113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   809633113 LenY=   809600631</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=  16110 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="179">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="179">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="179">-18.838320 -18.753707 -14.104042 -10.018567 -9.974012 -9.966527 -9.936265 -9.925001 -9.922156 -9.920882 -9.919873 -9.898411 -9.888106 -9.881901 -1.028996 -0.961178 -0.831169 -0.793114 -0.752547 -0.743075 -0.693027 -0.677410 -0.627753 -0.618172 -0.604807 -0.565537 -0.548317 -0.525280 -0.498157 -0.460148 -0.437809 -0.432941 -0.424080 -0.402609 -0.400702 -0.398371 -0.383910 -0.375094 -0.355964 -0.353512 -0.343185 -0.342172 -0.334386 -0.323812 -0.320704 -0.317959 -0.302781 -0.296269 -0.288491 -0.282230 -0.263491 -0.251983 -0.225454 -0.216051 -0.208633 -0.068479 -0.052491 -0.048525 -0.027417 -0.020313 0.033072 0.050357 0.054654 0.062161 0.085560 0.089535 0.091880 0.108647 0.114613 0.120678 0.123710 0.132403 0.143622 0.151050 0.156227 0.157154 0.173600 0.178469 0.188015 0.192002 0.193800 0.201751 0.211184 0.220018 0.237387 0.246872 0.258276 0.270311 0.277226 0.286732 0.288770 0.292584 0.292987 0.298691 0.320494 0.323142 0.337001 0.343998 0.347364 0.353678 0.357752 0.358689 0.371655 0.379914 0.383584 0.385573 0.391843 0.398568 0.413239 0.421102 0.424269 0.433144 0.448845 0.452461 0.459002 0.471915 0.481762 0.521783 0.529833 0.543503 0.551011 0.564962 0.597571 0.599535 0.616435 0.636408 0.640345 0.662713 0.686636 0.730614 0.753206 0.778351 0.801942 0.821332 0.861418 0.871738 0.880881 0.917084 0.927532 0.940402 0.963780 0.968119 0.976455 0.991797 1.022975 1.034074 1.065114 1.083083 1.102707 1.115044 1.128798 1.143362 1.160235 1.169651 1.180144 1.254242 1.260732 1.280178 1.300232 1.376353 1.447473 1.463647 1.627763 1.703218 7.603308 22.277093 22.428811 22.527142 22.547962 22.576833 22.623690 22.627188 22.646589 22.673120 22.684900 22.760424 31.473437 41.426578 41.546594</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="179">29.117999 29.116782 22.046645 15.956982 15.956722 15.956914 15.960020 15.955808 15.954966 15.954590 15.953487 15.956622 15.956460 15.956331 2.412870 2.598728 2.093432 1.596900 1.240418 1.161792 1.702257 1.437362 1.336465 1.386560 1.639386 1.524137 1.759862 1.589400 1.409286 1.293534 1.293093 1.667845 1.372071 1.307595 1.219510 1.224468 1.143048 1.776910 1.361436 1.083709 1.383925 1.233420 1.299523 1.112117 1.307945 1.432074 1.768696 1.265419 1.319935 1.829884 1.320796 0.763496 1.197289 2.265839 1.689661 1.818020 1.421866 1.658364 2.156943 2.338709 1.873234 0.303602 0.332357 0.455045 1.503149 1.390313 1.600640 1.217357 1.179866 1.309406 1.542850 1.181690 1.214715 1.132802 0.860078 1.200872 0.916565 1.338917 1.441485 1.550128 1.269557 1.260808 1.244464 1.410395 1.520010 1.391874 1.932106 1.366184 1.521352 1.311171 1.232011 1.342795 1.668675 1.569766 1.259939 1.389546 1.825424 1.391657 1.436475 1.939869 1.835637 1.490146 1.719019 1.998276 1.768300 1.504949 1.774240 1.789367 2.841834 1.655557 2.085033 2.060677 1.489142 1.791648 1.724237 2.604392 1.517030 1.998691 2.608248 1.987472 1.911139 2.188660 2.402303 3.020136 2.517882 2.121131 1.949244 2.181557 2.216208 2.618598 2.154008 2.670781 2.584903 2.665251 2.909884 2.476931 3.091665 2.744333 2.976356 2.899743 2.901476 3.096449 2.947596 2.833019 2.854118 2.941419 2.751924 2.695574 2.973731 2.779567 2.720190 2.637156 2.631789 2.677090 2.650192 2.643698 2.739154 2.839394 3.093052 3.023879 3.033946 4.056782 4.724627 5.185713 3.405114 57.405260 57.403422 57.397795 57.407306 57.400189 57.397924 57.391935 57.397422 57.389296 57.389980 57.381216 80.068325 105.850417 105.844168</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.332448410659D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2860.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T16:22:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N 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="29">0.011152 -0.189762 -0.403622 -0.202835 0.220812 -0.733891 -0.741806 -0.713116 0.159545 0.402798 -0.274754 -0.409147 -0.209749 -0.186586 -0.225701 0.210703 0.226666 0.228152 0.267510 0.217160 0.224934 0.227068 0.212708 0.236741 0.307325 0.277079 0.236853 0.370826 0.252936</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.96653 -9.93627 -9.92500 -9.92216 -9.92088 -9.91987 -9.89841 -9.88811 -9.88190 -1.02900 -0.96118 -0.83117 -0.79311 -0.75255 -0.74308 -0.69303 -0.67741 -0.62775 -0.61817 -0.60481 -0.56554 -0.54832 -0.52528 -0.49816 -0.46015 -0.43781 -0.43294 -0.42408 -0.40261 -0.40070 -0.39837 -0.38391 -0.37509 -0.35596 -0.35351 -0.34319 -0.34217 -0.33439 -0.32381 -0.32070 -0.31796 -0.30278 -0.29627 -0.28849 -0.28223 -0.26349 -0.25198 -0.22545 -0.21605 -0.20863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.06848 -0.05249 -0.04852 -0.02742 -0.02031 0.03307 0.05036 0.05465 0.06216 0.08556 0.08953 0.09188 0.10865 0.11461 0.12068 0.12371 0.13240 0.14362 0.15105 0.15623 0.15715 0.17360 0.17847 0.18801 0.19200 0.19380 0.20175 0.21118 0.22002 0.23739 0.24687 0.25828 0.27031 0.27723 0.28673 0.28877 0.29258 0.29299 0.29869 0.32049 0.32314 0.33700 0.34400 0.34736 0.35368 0.35775 0.35869 0.37165 0.37991 0.38358 0.38557 0.39184 0.39857 0.41324 0.42110 0.42427 0.43314 0.44884 0.45246 0.45900 0.47192 0.48176 0.52178 0.52983 0.54350 0.55101 0.56496 0.59757 0.59954 0.61644 0.63641 0.64034 0.66271 0.68664 0.73061 0.75321 0.77835 0.80194 0.82133 0.86142 0.87174 0.88088 0.91708 0.92753 0.94040 0.96378 0.96812 0.97646 0.99180 1.02298 1.03407 1.06511 1.08308 1.10271 1.11504 1.12880 1.14336 1.16023 1.16965 1.18014 1.25424 1.26073 1.28018 1.30023 1.37635 1.44747 1.46365 1.62776 1.70322 7.60331 22.27709 22.42881 22.52714 22.54796 22.57683 22.62369 22.62719 22.64659 22.67312 22.68490 22.76042 31.47344 41.42658 41.54659</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="179">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="179">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="179">-18.83832 -18.75371 -14.10404 -10.01857 -9.97401 -9.96653 -9.93627 -9.92500 -9.92216 -9.92088 -9.91987 -9.89841 -9.88811 -9.88190 -1.02900 -0.96118 -0.83117 -0.79311 -0.75255 -0.74308 -0.69303 -0.67741 -0.62775 -0.61817 -0.60481 -0.56554 -0.54832 -0.52528 -0.49816 -0.46015 -0.43781 -0.43294 -0.42408 -0.40261 -0.40070 -0.39837 -0.38391 -0.37509 -0.35596 -0.35351 -0.34319 -0.34217 -0.33439 -0.32381 -0.32070 -0.31796 -0.30278 -0.29627 -0.28849 -0.28223 -0.26349 -0.25198 -0.22545 -0.21605 -0.20863 -0.06848 -0.05249 -0.04852 -0.02742 -0.02031 0.03307 0.05036 0.05465 0.06216 0.08556 0.08953 0.09188 0.10865 0.11461 0.12068 0.12371 0.13240 0.14362 0.15105 0.15623 0.15715 0.17360 0.17847 0.18801 0.19200 0.19380 0.20175 0.21118 0.22002 0.23739 0.24687 0.25828 0.27031 0.27723 0.28673 0.28877 0.29258 0.29299 0.29869 0.32049 0.32314 0.33700 0.34400 0.34736 0.35368 0.35775 0.35869 0.37165 0.37991 0.38358 0.38557 0.39184 0.39857 0.41324 0.42110 0.42427 0.43314 0.44884 0.45246 0.45900 0.47192 0.48176 0.52178 0.52983 0.54350 0.55101 0.56496 0.59757 0.59954 0.61644 0.63641 0.64034 0.66271 0.68664 0.73061 0.75321 0.77835 0.80194 0.82133 0.86142 0.87174 0.88088 0.91708 0.92753 0.94040 0.96378 0.96812 0.97646 0.99180 1.02298 1.03407 1.06511 1.08308 1.10271 1.11504 1.12880 1.14336 1.16023 1.16965 1.18014 1.25424 1.26073 1.28018 1.30023 1.37635 1.44747 1.46365 1.62776 1.70322 7.60331 22.27709 22.42881 22.52714 22.54796 22.57683 22.62369 22.62719 22.64659 22.67312 22.68490 22.76042 31.47344 41.42658 41.54659</array>
                        <matrix cols="179"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">12  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">13  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">14  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">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="179">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="179">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="179">1.21423 0.78578 1.26799 1.03758 1.35424 0.45590 0.26664 0.55673 0.02387 0.01179 0.02143 1.13252 0.85917 0.97287 0.87048 1.29789 1.05693 1.02383 0.40615 0.25260 0.37004 1.13253 0.85920 0.96537 0.94124 1.33229 0.97304 1.07204 0.48986 0.31602 0.29698 1.15937 0.83081 0.83669 0.75068 0.96158 0.83669 1.19695 0.11974 0.09159 0.42225 1.17440 0.81395 0.72707 0.51149 0.81785 0.88196 0.86078 0.06534 -0.02071 -0.01219 1.17427 0.81428 0.72391 0.71257 0.91865 0.92073 0.86092 0.24711 0.21437 0.14146 1.17426 0.81428 0.72389 0.71445 0.91656 0.89980 0.88763 0.21326 0.19238 0.17501 1.17427 0.81426 0.72545 0.70639 0.89630 0.87305 0.93205 0.18404 0.13295 0.24791 1.17463 0.81390 0.79296 0.30870 0.90747 0.81509 0.72899 0.06265 0.04955 0.17143 1.17441 0.81406 0.76706 0.32390 0.79315 0.95613 0.81747 -0.10369 -0.17760 0.21528 1.17434 0.81400 0.75335 0.54653 0.90655 0.94582 0.77824 -0.02619 0.16238 0.21307 1.17433 0.81411 0.74772 0.55315 0.92089 0.92552 0.78278 0.08687 0.16630 0.25765 1.17454 0.81394 0.74804 0.68355 0.90560 0.80142 0.81378 -0.01027 -0.01324 0.27328 1.17441 0.81414 0.75692 0.51900 0.91816 0.93152 0.75472 -0.01332 0.08816 0.23995 1.17438 0.81411 0.75445 0.52968 0.94757 0.89242 0.77868 0.16761 -0.05072 0.22650 0.51305 0.27554 0.50962 0.26405 0.51000 0.26629 0.50904 0.23512 0.50980 0.27770 0.51007 0.26672 0.51012 0.26535 0.51123 0.28732 0.50933 0.25212 0.50150 0.17108 0.51150 0.21010 0.51468 0.25080 0.47958 0.15087 0.51213 0.23348</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N 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="29">0.003825 -0.242468 -0.378562 -0.206334 0.180063 -0.728265 -0.711505 -0.686658 0.174634 0.419847 -0.268099 -0.429320 -0.190633 -0.183664 -0.234684 0.211410 0.226339 0.223709 0.255842 0.212498 0.223210 0.224530 0.201446 0.238557 0.327414 0.278400 0.234526 0.369549 0.254392</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">7.15576612e-01 1.56621679e+00 9.21167981e-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">1.8188 3.9809 2.3414</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9637</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6910 -100.3304 -98.3531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3372 2.3687 1.6621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4339 -3.2056 -1.2283 -5.3372 2.3687 1.6621</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.8875 84.5163 13.4288 14.0982 46.9643 1.6841 39.6270 27.1249 13.1889 2.4389</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4776.8159 -1293.7568 -320.5536 -362.2835 -83.2172 -267.5007 -53.5845 -109.4319 -54.9776 -1041.5755 -922.1851 -273.4808 -25.9109 -20.4329 -84.8105</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">-645.2793454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.092E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.979E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2964613,-2.3832836,-0.9131777,-3.9680829,1.7610953,1.2357076</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Br1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7155766 1.5662168 0.921168</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="-3.95972691"
                        y3="-2.45046441"
                        z3="-0.30189873">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007882 0.000008196 0.000008143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009486 -0.000042881 -0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015421 0.000080419 0.000035884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000058782 -0.000038699 -0.000006268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048661 -0.000033648 0.000073870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004351 -0.000012812 -0.000052224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007711 -0.000026913 -0.000013559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007910 0.000071659 0.000005681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010260 0.000011133 -0.000042365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000076564 0.000056582 -0.000006740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000055873 0.000034545 0.000023769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003419 -0.000010459 -0.000031982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048228 -0.000115989 -0.000015983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035784 0.000006933 -0.000011061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000043685 0.000011110 0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001042 0.000032916 0.000010009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000166 0.000009094 0.000020529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006216 0.000016566 0.000030411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000558 0.000012752 -0.000003485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002752 0.000020205 -0.000004045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001956 0.000000068 -0.000009439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001135 -0.000013111 0.000023026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005235 0.000003297 0.000009532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001986 -0.000012668 0.000007484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004951 -0.000014089 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015210 -0.000018228 0.000004592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009342 -0.000014244 -0.000019400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008172 -0.000021536 -0.000017412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013259 -0.000000199 -0.000012847</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.05071836"
                        y3="-1.63201122"
                        z3="-0.44785348"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.0350217"
                        y3="1.83612293"
                        z3="0.53895926"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52885302"
                        y3="0.51047685"
                        z3="0.21936143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.99797286"
                        y3="-0.19717311"
                        z3="0.06080506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3751546"
                        y3="0.26654028"
                        z3="1.49986618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.42993397"
                        y3="0.86557704"
                        z3="-0.99334262"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.74588876"
                        y3="-1.52610009"
                        z3="-0.23292119"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47738266"
                        y3="-0.4993525"
                        z3="-0.07612217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.90049234"
                        y3="0.46360408"
                        z3="0.05154244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6009954"
                        y3="-0.77263356"
                        z3="-0.05017374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62255684"
                        y3="1.68823603"
                        z3="0.02655827"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00211012"
                        y3="-0.73844983"
                        z3="-0.16565775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02692422"
                        y3="1.67353459"
                        z3="-0.08985199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74346702"
                        y3="0.45929893"
                        z3="-0.18536387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.06256263"
                        y3="1.30393317"
                        z3="1.70062622"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.47412245"
                        y3="0.22463587"
                        z3="1.61003056"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9390999"
                        y3="-0.4010199"
                        z3="2.26637567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9173707"
                        y3="1.82781563"
                        z3="-0.83898177"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.52066377"
                        y3="1.03020146"
                        z3="-0.91362614"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2160822"
                        y3="0.50852947"
                        z3="-2.01720015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.49773426"
                        y3="-2.30143968"
                        z3="0.51229164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8351694"
                        y3="-1.34037665"
                        z3="-0.20389832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.47764358"
                        y3="-1.92409985"
                        z3="-1.22516934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05224661"
                        y3="-1.71273651"
                        z3="-0.05768467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.08295921"
                        y3="2.63611011"
                        z3="0.06957112"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.57322792"
                        y3="2.62236879"
                        z3="-0.11486396"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.90932095"
                        y3="1.92901432"
                        z3="1.5261318"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.83249216"
                        y3="0.44915476"
                        z3="-0.27650974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.0271999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189257</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14BrNO2)]</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="-3.95973"
                        y3="-2.45046"
                        z3="-0.3019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.05072"
                        y3="-1.63201"
                        z3="-0.44785"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.03502"
                        y3="1.83612"
                        z3="0.53896"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52885"
                        y3="0.51048"
                        z3="0.21936"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.99797"
                        y3="-0.19717"
                        z3="0.06081"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.37516"
                        y3="0.26654"
                        z3="1.49987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.42993"
                        y3="0.86558"
                        z3="-0.99334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.74589"
                        y3="-1.5261"
                        z3="-0.23292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47738"
                        y3="-0.49935"
                        z3="-0.07612"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.90049"
                        y3="0.4636"
                        z3="0.05154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6010"
                        y3="-0.77263"
                        z3="-0.05017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62256"
                        y3="1.68824"
                        z3="0.02656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00211"
                        y3="-0.73845"
                        z3="-0.16566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02692"
                        y3="1.67354"
                        z3="-0.08985"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74347"
                        y3="0.4593"
                        z3="-0.18536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.06256"
                        y3="1.30393"
                        z3="1.70063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.47412"
                        y3="0.22464"
                        z3="1.61003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9391"
                        y3="-0.40102"
                        z3="2.26638"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.91737"
                        y3="1.82782"
                        z3="-0.83898"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.52066"
                        y3="1.0302"
                        z3="-0.91363"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.21608"
                        y3="0.50853"
                        z3="-2.0172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.49773"
                        y3="-2.30144"
                        z3="0.51229"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83517"
                        y3="-1.34038"
                        z3="-0.2039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.47764"
                        y3="-1.9241"
                        z3="-1.22517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05225"
                        y3="-1.71274"
                        z3="-0.05769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.08296"
                        y3="2.63611"
                        z3="0.06957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.57323"
                        y3="2.62237"
                        z3="-0.11486"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.90932"
                        y3="1.92901"
                        z3="1.52613"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.83249"
                        y3="0.44916"
                        z3="-0.27651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.0271999999998</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/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/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-19199.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=000189257-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189257</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 14 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="29">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 2 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000279 0.000072 0.035853 0.008518</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">-6.773971e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">960.5773623484</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">179</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">411</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">179</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-3.959727"
                                 y3="-2.450464"
                                 z3="-0.301899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.050718"
                                 y3="-1.632011"
                                 z3="-0.447853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.035022"
                                 y3="1.836123"
                                 z3="0.538959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.528853"
                                 y3="0.510477"
                                 z3="0.219361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.997973"
                                 y3="-0.197173"
                                 z3="0.060805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.375155"
                                 y3="0.26654"
                                 z3="1.499866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.429934"
                                 y3="0.865577"
                                 z3="-0.993343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.745889"
                                 y3="-1.5261"
                                 z3="-0.232921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.477383"
                                 y3="-0.499353"
                                 z3="-0.076122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.900492"
                                 y3="0.463604"
                                 z3="0.051542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.600995"
                                 y3="-0.772634"
                                 z3="-0.050174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.622557"
                                 y3="1.688236"
                                 z3="0.026558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.00211"
                                 y3="-0.73845"
                                 z3="-0.165658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.026924"
                                 y3="1.673535"
                                 z3="-0.089852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.743467"
                                 y3="0.459299"
                                 z3="-0.185364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.062563"
                                 y3="1.303933"
                                 z3="1.700626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.474122"
                                 y3="0.224636"
                                 z3="1.610031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.9391"
                                 y3="-0.40102"
                                 z3="2.266376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.917371"
                                 y3="1.827816"
                                 z3="-0.838982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.520664"
                                 y3="1.030201"
                                 z3="-0.913626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.216082"
                                 y3="0.508529"
                                 z3="-2.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.497734"
                                 y3="-2.30144"
                                 z3="0.512292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.835169"
                                 y3="-1.340377"
                                 z3="-0.203898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.477644"
                                 y3="-1.9241"
                                 z3="-1.225169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.052247"
                                 y3="-1.712737"
                                 z3="-0.057685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.082959"
                                 y3="2.63611"
                                 z3="0.069571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.573228"
                                 y3="2.622369"
                                 z3="-0.114864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.909321"
                                 y3="1.929014"
                                 z3="1.526132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.832492"
                                 y3="0.449155"
                                 z3="-0.27651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.0271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.078949 0.000000 6.635464 3.605828 0.000000 5.402429 2.303860 1.454540 0.000000 7.322463 2.471699 2.866374 2.573414 0.000000 8.026765 3.577864 2.977105 3.130596 1.558266 0.000000 8.129041 3.492302 3.004249 3.164335 1.557965 2.564749 0.000000 7.761168 2.705801 4.387384 3.834257 1.552965 2.520625 2.529464 0.000000 5.781001 1.266152 2.455291 1.416607 1.556360 2.582996 2.552799 2.494978 0.000000 4.239768 2.906582 2.422313 1.439926 3.954079 4.518588 4.472802 5.062479 2.568633 0.000000 2.905528 2.815716 3.755167 2.501055 4.636160 5.314563 5.374342 5.402803 3.090593 1.424547 0.000000 4.764356 4.288998 2.710563 2.460255 4.990515 5.400832 5.219639 6.262547 3.795486 1.421874 2.462160 0.000000 1.966363 4.159748 4.839767 3.765071 6.028703 6.667345 6.680506 6.794145 4.486763 2.430825 1.406282 2.798020 0.000000 4.233492 5.261365 4.113544 3.753914 6.310438 6.744884 6.569635 7.491938 5.001041 2.450640 2.831712 1.409260 2.413304 0.000000 2.920115 5.237050 5.025360 4.291753 6.777800 7.317919 7.230185 7.748195 5.309258 2.852832 2.475100 2.460377 1.408759 1.413126 0.000000 8.210856 4.157313 2.396585 3.040297 2.224074 1.101909 2.754013 3.494943 2.986883 4.373950 5.396870 4.990044 6.665929 6.358008 7.112834 0.000000 9.052151 4.404738 3.946073 4.192948 2.181064 1.105270 2.877271 2.644215 3.513932 5.601113 6.376353 6.466762 7.744330 7.826532 8.414706 1.779210 0.000000 7.641340 3.528224 3.407975 3.290955 2.215753 1.106037 3.531424 2.857131 2.762894 4.516141 5.110476 5.494587 6.428579 6.741590 7.169929 1.800606 1.782842 0.000000 8.117057 3.950668 2.332816 2.925832 2.217362 2.849098 1.101114 3.507493 2.840992 4.150926 5.272589 4.623807 6.486859 5.993300 6.831312 2.597141 3.315317 3.822490 0.000000 9.187289 4.398277 3.861245 4.181905 2.185075 2.778545 1.105960 2.756503 3.507493 5.535478 6.439757 6.249490 7.764001 7.619617 8.315778 3.005878 2.649518 3.829119 1.792292 0.000000 7.949222 3.425429 3.612960 3.496199 2.205378 3.528968 1.105215 2.757546 2.794044 4.607374 5.358619 5.383408 6.606745 6.636794 7.196761 3.805058 3.849684 4.387827 1.793863 1.786603 0.000000 7.503255 2.712545 4.815090 4.099627 2.209421 2.754061 3.507354 1.103665 2.770481 5.215568 5.352630 6.509288 6.719414 7.663822 7.780964 3.821024 2.922229 2.645842 4.383323 3.765562 3.791251 0.000000 8.865218 3.803503 5.008304 4.706290 2.179971 2.759825 2.732058 1.105381 3.463867 6.018090 6.462985 7.136374 7.860453 8.420759 8.765396 3.709679 2.422800 3.252649 3.757490 2.494447 3.054171 1.795913 0.000000 7.512920 2.565055 4.818488 4.087689 2.205922 3.497888 2.799700 1.102232 2.711320 5.147737 5.338451 6.373997 6.671997 7.519397 7.675039 4.376387 3.694373 3.847166 3.813125 3.148467 2.571655 1.778078 1.796274 0.000000 3.009538 2.140376 4.160178 2.742136 4.326113 5.093662 5.254817 4.804961 2.805649 2.184358 1.088565 3.449488 2.182398 3.920105 3.460738 5.396630 6.088961 4.801324 5.376226 6.270062 5.195417 4.623178 5.900991 4.682692 0.000000 5.855512 4.799704 2.312174 2.671833 4.968055 5.247417 4.962940 6.382262 4.050643 2.180230 3.449962 1.091550 3.889232 2.175078 3.446999 4.649773 6.250550 5.497915 4.181082 5.911532 5.230962 6.749678 7.135228 6.578067 4.350817 0.000000 5.090972 6.292178 4.720343 4.625890 7.152717 7.512477 7.273398 8.413870 5.937619 3.439691 3.926822 2.167423 3.409378 1.095153 2.170904 7.004855 8.572294 7.564496 6.579022 8.287588 7.360838 8.639197 9.295828 8.462739 5.015153 2.497127 0.000000 6.799202 4.074004 0.999470 1.965872 3.321193 2.974029 3.719159 4.803977 2.964267 2.756314 4.010652 2.952474 5.027605 4.262710 5.170853 2.248917 3.952183 3.177581 3.104234 4.449953 4.460283 5.062064 5.393904 5.386319 4.429286 2.567243 4.823573 0.000000 3.028226 6.242817 6.084110 5.384577 7.864331 8.399662 8.303911 8.802963 6.383913 3.945688 3.462163 3.454107 2.184718 2.189526 1.092880 8.183618 9.498553 8.221114 7.891607 9.392820 8.234869 8.807988 9.832160 8.694289 4.360265 4.354485 2.516890 6.197412 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14BrNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.706618"
                                 y3="-1.118128"
                                 z3="0.066118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.338198"
                                 y3="-1.568369"
                                 z3="-0.311819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.20896"
                                 y3="1.879994"
                                 z3="0.281954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.382843"
                                 y3="0.692935"
                                 z3="0.126686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.597603"
                                 y3="-0.609099"
                                 z3="-0.021667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.152929"
                                 y3="-0.10826"
                                 z3="1.345434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.2138"
                                 y3="0.203342"
                                 z3="-1.199588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.987636"
                                 y3="-2.103242"
                                 z3="-0.186322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.043792"
                                 y3="-0.542701"
                                 z3="-0.080985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.022953"
                                 y3="0.980105"
                                 z3="0.005618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.004094"
                                 y3="-0.051148"
                                 z3="0.062302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.430335"
                                 y3="2.33505"
                                 z3="-0.135415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.360225"
                                 y3="0.312594"
                                 z3="-0.01662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.801398"
                                 y3="2.652351"
                                 z3="-0.209711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.792468"
                                 y3="1.646865"
                                 z3="-0.148865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.109813"
                                 y3="0.988911"
                                 z3="1.437959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.21406"
                                 y3="-0.40613"
                                 z3="1.428475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.611903"
                                 y3="-0.56775"
                                 z3="2.193654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.956299"
                                 y3="1.272214"
                                 z3="-1.139116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.314842"
                                 y3="0.103565"
                                 z3="-1.169601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.865018"
                                 y3="-0.192477"
                                 z3="-2.170761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.60171"
                                 y3="-2.714758"
                                 z3="0.647456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.089571"
                                 y3="-2.187456"
                                 z3="-0.209005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.578031"
                                 y3="-2.522054"
                                 z3="-1.11999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.698201"
                                 y3="-1.092635"
                                 z3="0.144212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.322456"
                                 y3="3.1216"
                                 z3="-0.213692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.104601"
                                 y3="3.698364"
                                 z3="-0.32497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.163246"
                                 y3="2.100352"
                                 z3="1.255758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.855414"
                                 y3="1.89404"
                                 z3="-0.207488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.0271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8809876 0.2028701 0.1720734</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= 6903 NPrTT= 34533 LenC2= 6432 LenP2D= 21480.</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= 179 RedAO= T EigKep= 7.45D-04 NBF= 179</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-644.900002289400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.448630972789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.451371316612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.948440521357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499809548568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.247973692747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299533171390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.265577148776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017603456029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.278593518037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013016369261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279294789045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000701271008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279373955816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079166771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279391965833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018010017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393187489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001221656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393634709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393708260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393715445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393716212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393716230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.279393716246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-645.279393716</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">6.332445584405e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.419893988911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180792674406e+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=132807190.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117175 IEndB=      117175 NGot=   939524096 MDV=   809632817</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   809632817 LenY=   809600335</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=  16110 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523623 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=132698774.</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= 16110 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 0 Test12= 7.58D-15 1.11D-09 XBig12= 3.39D+02 9.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 89 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.58D-15 1.11D-09 XBig12= 1.20D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.58D-15 1.11D-09 XBig12= 4.55D-01 9.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.58D-15 1.11D-09 XBig12= 1.56D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.58D-15 1.11D-09 XBig12= 3.50D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.58D-15 1.11D-09 XBig12= 2.88D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.58D-15 1.11D-09 XBig12= 9.90D-16 3.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 with 90 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 153.57 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">212.290 1.788 163.506 2.172 -0.567 84.924</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.847 20.156 337.942 5.562 2.168 131.679</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">PT1623.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T16:29:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.83834 -18.75371 -14.10406 -10.01857 -9.97402 -9.96653 -9.93626 -9.92501 -9.92216 -9.92089 -9.91988 -9.89841 -9.88810 -9.88190 -1.02900 -0.96118 -0.83118 -0.79312 -0.75255 -0.74308 -0.69303 -0.67742 -0.62775 -0.61817 -0.60481 -0.56554 -0.54832 -0.52528 -0.49816 -0.46016 -0.43781 -0.43295 -0.42408 -0.40262 -0.40071 -0.39837 -0.38391 -0.37510 -0.35597 -0.35351 -0.34319 -0.34217 -0.33439 -0.32381 -0.32071 -0.31796 -0.30278 -0.29627 -0.28849 -0.28223 -0.26350 -0.25199 -0.22546 -0.21605 -0.20864</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.06848 -0.05250 -0.04853 -0.02743 -0.02032 0.03306 0.05035 0.05464 0.06213 0.08555 0.08953 0.09188 0.10865 0.11462 0.12068 0.12370 0.13239 0.14362 0.15104 0.15621 0.15714 0.17360 0.17846 0.18802 0.19199 0.19380 0.20173 0.21114 0.22002 0.23739 0.24686 0.25825 0.27030 0.27721 0.28671 0.28876 0.29258 0.29293 0.29868 0.32050 0.32313 0.33697 0.34397 0.34735 0.35368 0.35774 0.35869 0.37163 0.37991 0.38355 0.38558 0.39182 0.39858 0.41324 0.42111 0.42427 0.43314 0.44885 0.45246 0.45896 0.47190 0.48176 0.52178 0.52982 0.54350 0.55098 0.56495 0.59759 0.59953 0.61644 0.63636 0.64035 0.66272 0.68661 0.73062 0.75321 0.77833 0.80191 0.82131 0.86142 0.87170 0.88087 0.91706 0.92753 0.94039 0.96376 0.96812 0.97645 0.99176 1.02295 1.03408 1.06508 1.08307 1.10271 1.11500 1.12880 1.14336 1.16023 1.16965 1.18014 1.25424 1.26074 1.28017 1.30021 1.37634 1.44747 1.46364 1.62776 1.70320 7.60330 22.27709 22.42881 22.52713 22.54795 22.57683 22.62369 22.62718 22.64659 22.67312 22.68490 22.76042 31.47342 41.42656 41.54659</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N 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="29">0.003839 -0.242383 -0.378531 -0.206399 0.180135 -0.728345 -0.711492 -0.686595 0.174566 0.419605 -0.268052 -0.429264 -0.190632 -0.183625 -0.234681 0.211427 0.226357 0.223713 0.255830 0.212489 0.223195 0.224534 0.201456 0.238540 0.327416 0.278413 0.234512 0.369568 0.254405</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.003839 -0.242383 -0.008963 -0.206399 0.180135 -0.066848 -0.019978 -0.022065 0.174566 0.419605 0.059364 -0.150851 -0.190632 0.050887 0.019724</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11933331e+00 1.42891361e+00 7.20162150e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12289714e+02 1.78777466e+00 1.63505855e+02 2.17242426e+00 -5.66517300e-01 8.49240845e+01</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">-5.0139 -0.0002 0.0004 0.0005 6.9180 8.0933 23.6034 39.6831 71.9369</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">23.4919 39.6284 71.9328 84.6362 132.4305 154.1627 172.0023 186.9333 211.4355 237.1467 255.9950 269.4846 279.5490 292.4430 304.2384 335.4653 346.1345 369.7960 384.6149 405.1184 435.4153 445.7109 547.3715 565.7310 598.9915 647.2466 680.7215 688.7990 703.7935 785.0199 794.0662 871.6985 900.4130 907.5553 930.6774 938.0217 953.8736 973.6592 979.2919 1005.4056 1022.5554 1027.4264 1070.3200 1096.5759 1140.0449 1178.7442 1206.5606 1219.8275 1231.0397 1259.7278 1300.2120 1339.1719 1371.5557 1373.6014 1379.7743 1403.4241 1414.4199 1453.4915 1454.7052 1464.4452 1468.8211 1477.4016 1485.6450 1501.3074 1559.3733 1571.2000 1596.4864 2983.1433 2985.4732 2993.1262 3070.7825 3074.8853 3089.9148 3101.5204 3107.0777 3115.2913 3144.9330 3177.9247 3191.2000 3219.5349 3434.1697</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.6546 4.2084 3.5807 7.3128 5.4810 1.3924 4.0735 3.5471 1.0843 1.3082 3.5717 2.3001 4.9391 4.0011 3.4427 1.1914 6.1229 3.2905 2.1168 4.7468 3.2298 3.3797 4.1259 4.8257 7.0080 6.9279 2.9981 4.9456 7.1001 1.3833 4.1895 3.2496 1.3434 1.4525 1.6612 1.6703 1.2075 4.1200 1.4768 7.0719 1.4128 1.4265 2.1096 1.5835 2.9098 1.0921 2.9245 2.8205 2.9180 2.2141 1.5712 1.4798 1.2079 6.4446 1.2009 1.2152 2.9670 1.0725 2.2547 1.0546 1.0483 1.0533 1.0511 1.0684 7.1370 8.6034 6.9381 1.0362 1.0366 1.0363 1.0998 1.0993 1.0998 1.0983 1.0992 1.0985 1.0885 1.0944 1.0954 1.0928 1.0682</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0015 0.0039 0.0109 0.0309 0.0566 0.0195 0.0710 0.0730 0.0286 0.0433 0.1379 0.0984 0.2274 0.2016 0.1877 0.0790 0.4322 0.2651 0.1845 0.4590 0.3608 0.3956 0.7283 0.9100 1.4815 1.7100 0.8185 1.3825 2.0721 0.5023 1.5564 1.4548 0.6417 0.7049 0.8478 0.8659 0.6473 2.3012 0.8344 4.2118 0.8704 0.8872 1.4239 1.1219 2.2282 0.8940 2.5084 2.4727 2.6054 2.0702 1.5650 1.5636 1.3388 7.1642 1.3471 1.4101 3.4973 1.3350 2.8112 1.3325 1.3326 1.3546 1.3669 1.4189 10.2250 12.5137 10.4189 5.4332 5.4436 5.4698 6.1104 6.1236 6.1868 6.2248 6.2523 6.2812 6.3429 6.5122 6.5724 6.6741 7.4222</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.5083 0.8176 1.4501 0.3652 1.2572 2.1870 5.7573 0.8106 0.2358 0.7000 0.0028 6.2704 0.9670 4.6861 6.2714 114.0780 19.9155 37.2974 8.2902 0.8607 6.6203 2.8579 6.4520 0.6596 4.8054 5.4339 29.3288 44.0285 5.1469 59.0614 25.3460 17.7322 7.8029 18.8527 5.3124 3.3957 0.4511 12.3089 2.7399 18.2658 0.2580 8.6128 14.9094 4.3837 140.6291 8.2767 6.3603 21.4557 76.7324 86.3571 86.5400 126.1772 19.7052 2.4877 17.2378 38.7340 16.9181 9.0410 161.4805 2.0622 1.7825 12.4742 9.8933 41.4067 14.5558 137.1987 84.2499 34.3084 22.9791 36.3961 15.7242 30.2962 47.5898 24.2393 27.8847 18.2476 10.2540 3.4770 3.0895 12.8198 9.2978</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">35 8 8 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.00 0.08 0.01 0.05 -0.26 -0.02 -0.01 0.10 0.00 0.00 -0.02 0.00 0.00 0.02 -0.13 -0.14 0.13 0.12 0.11 0.16 0.00 0.01 -0.09 0.01 0.02 -0.10 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.13 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.01 -0.09 -0.16 -0.15 0.25 -0.12 -0.12 0.18 -0.18 -0.25 0.03 0.13 0.11 0.25 0.11 0.08 0.25 0.19 0.21 0.09 -0.09 -0.07 -0.19 0.00 0.00 0.01 0.09 0.11 -0.17 0.00 0.00 0.04 0.01 -0.02 -0.16 0.00 -0.02 -0.21 -0.11 -0.04 0.10 0.00 -0.01 -0.11 -0.02 0.01 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.18 0.00 -0.02 0.15 0.01 0.02 -0.05 0.13 -0.06 -0.07 -0.12 0.10 -0.05 0.03 0.04 -0.18 0.00 -0.01 0.10 0.00 -0.02 0.07 -0.01 -0.01 0.09 0.02 -0.03 -0.06 0.00 -0.01 -0.03 0.03 -0.02 -0.18 0.02 -0.01 -0.17 0.04 -0.07 0.03 0.16 0.03 -0.22 0.26 -0.17 -0.05 -0.13 0.09 0.04 -0.11 0.12 -0.17 -0.21 0.16 -0.05 0.11 -0.03 -0.19 0.03 0.06 -0.27 -0.03 0.09 -0.17 -0.02 0.00 0.20 0.04 -0.04 -0.07 0.04 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                        <array dataType="xsd:double" id="a1.38" size="3">-0.000164844 0.000018068 -0.000062281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000012815 0.000005604 -0.000016844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000033549 -0.000009411 -0.000036546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000058976 -0.000146348 -0.000021347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000004044 0.000040247 0.000058124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000087793 0.000007344 0.000025264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000259734 -0.000017454 0.000165435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000046138 -0.000003280 0.000063666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001604 0.000018164 0.000052377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000005615 -0.000009701 -0.000006005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000014636 -0.000031901 -0.000024212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000037143 0.000008087 -0.000032573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000014577 0.000031598 0.000032036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000052301 0.000008237 -0.000017559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000033586 -0.000041179 -0.000030003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000042821 -0.000032023 0.000012835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000027926 0.000000319 0.000026256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000004977 -0.000019150 -0.000010550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000068507 0.000000965 -0.000064134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000027032 0.000013578 -0.000036574</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.050718"
                        y3="-1.632011"
                        z3="-0.447853"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.035022"
                        y3="1.836123"
                        z3="0.538959"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.528853"
                        y3="0.510477"
                        z3="0.219361"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.997973"
                        y3="-0.197173"
                        z3="0.060805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.375155"
                        y3="0.26654"
                        z3="1.499866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.429934"
                        y3="0.865577"
                        z3="-0.993343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.745889"
                        y3="-1.5261"
                        z3="-0.232921"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.477383"
                        y3="-0.499353"
                        z3="-0.076122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.900492"
                        y3="0.463604"
                        z3="0.051542"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.600995"
                        y3="-0.772634"
                        z3="-0.050174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.622557"
                        y3="1.688236"
                        z3="0.026558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00211"
                        y3="-0.73845"
                        z3="-0.165658"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.026924"
                        y3="1.673535"
                        z3="-0.089852"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.743467"
                        y3="0.459299"
                        z3="-0.185364"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.062563"
                        y3="1.303933"
                        z3="1.700626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.474122"
                        y3="0.224636"
                        z3="1.610031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9391"
                        y3="-0.40102"
                        z3="2.266376"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.917371"
                        y3="1.827816"
                        z3="-0.838982"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.520664"
                        y3="1.030201"
                        z3="-0.913626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.216082"
                        y3="0.508529"
                        z3="-2.0172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.497734"
                        y3="-2.30144"
                        z3="0.512292"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.835169"
                        y3="-1.340377"
                        z3="-0.203898"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.477644"
                        y3="-1.9241"
                        z3="-1.225169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.052247"
                        y3="-1.712737"
                        z3="-0.057685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.082959"
                        y3="2.63611"
                        z3="0.069571"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.573228"
                        y3="2.622369"
                        z3="-0.114864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.909321"
                        y3="1.929014"
                        z3="1.526132"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.832492"
                        y3="0.449155"
                        z3="-0.27651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.0271999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14BrNO2/c1-11(2,3)10(14)13(15)9-6-4-5-8(12)7-9/h4-7,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,14,15,12,11,13,10,9,5,1,4,2,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:29BrO1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s4s5;s4;s10;s10;s1s11;s12;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
