<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257466</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.3894"
                        y3="3.21456"
                        z3="-0.45748"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.73648"
                        y3="-2.20097"
                        z3="0.65921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.52069"
                        y3="0.49007"
                        z3="0.62184"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2547"
                        y3="-2.1745"
                        z3="0.25342"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.45126"
                        y3="-0.46034"
                        z3="-1.43424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.40148"
                        y3="0.12084"
                        z3="-0.2538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.39195"
                        y3="-0.99369"
                        z3="0.08838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2013"
                        y3="1.3754"
                        z3="-0.40638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78632"
                        y3="-0.83657"
                        z3="0.2520"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58265"
                        y3="1.50761"
                        z3="-0.23891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38704"
                        y3="0.4094"
                        z3="0.08805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86643"
                        y3="-0.02366"
                        z3="-0.47571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97336"
                        y3="0.43211"
                        z3="0.59611"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.41729"
                        y3="2.24431"
                        z3="-0.65666"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.46899"
                        y3="0.51868"
                        z3="0.21651"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.35383"
                        y3="-2.93903"
                        z3="0.46267"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.24834"
                        y3="0.9970"
                        z3="1.49324"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.29134"
                        y3="-0.61336"
                        z3="0.65787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.35227"
                        y3="0.90055"
                        z3="-0.31774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C8H6BrClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.4407999999999</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/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/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-26050.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=000257466.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257466</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">79 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 9 12 13 7 16 12 7 8 12 9 10 14 11 11 15 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.9006 1.7118 1.3772 1.454 1.3564 0.9993 1.2048 1.4102 1.4002 1.4887 1.4127 1.3977 1.0956 1.3929 1.4 1.095 1.0952 1.0945 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">12 7 7 7 8 4 4 6 6 6 10 2 2 7 1 1 8 9 9 10 3 3 5 3 3 3 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">13 16 8 12 12 6 9 9 10 14 14 7 11 11 8 11 11 10 15 15 5 6 6 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">116.4649 113.6537 119.4944 120.8711 119.6274 116.6996 123.5933 119.7047 119.8113 119.501 120.6877 119.1288 120.1059 120.7653 119.3844 119.175 121.4406 118.7759 120.1045 121.1195 122.5926 108.2093 129.1583 102.4609 109.1067 110.0938 111.9315 112.0995 110.8136</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">13 13 12 12 12 16 16 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 14 14 2 2 7 7 1 1 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">5 6 17 18 19 6 9 4 9 4 9 10 14 10 14 3 5 3 5 2 11 2 11 1 11 1 11 10 15 10 15 9 15 9 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">2.4435 -179.6603 -173.3956 67.8302 -53.9825 177.9343 -2.6253 178.4512 -1.0122 -2.5274 178.0092 0.9794 -179.0387 -178.0543 1.9276 104.8077 -77.4783 -76.1722 101.5418 0.8995 -178.9915 -179.676 0.433 179.6934 -0.3679 -0.2883 179.6504 -179.7093 0.1693 0.1806 -179.9408 179.7222 -0.1552 -0.2167 179.906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">93</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4371 NPrTT= 21803 LenC2= 4052 LenP2D= 13844.</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= 151 RedAO= T EigKep= 4.64D-04 NBF= 151</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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 15 out of a maximum of 93</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="51">0.00030 0.00363 0.01549 0.01749 0.01983 0.02011 0.02064 0.02084 0.02107 0.02118 0.02140 0.02152 0.02291 0.06371 0.10140 0.10532 0.14417 0.15859 0.15973 0.16001 0.16060 0.16156 0.18435 0.18867 0.23306 0.24127 0.24713 0.24947 0.25009 0.25241 0.26631 0.28108 0.29106 0.33798 0.34216 0.34222 0.34257 0.34350 0.34491 0.35978 0.37958 0.41045 0.43340 0.45097 0.45380 0.46616 0.47271 0.48956 0.50001 0.52003 0.98783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06539289D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068739 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000161 0.00000156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="83">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="83">3.70040 3.46187 2.66144 2.79720 2.61088 1.88383 2.36254 2.70121 2.68711 2.82675 2.68977 2.65039 2.06184 2.64554 2.66847 2.06450 2.07674 2.08440 2.08447 2.00622 1.91975 2.08185 2.11582 2.08551 2.10019 2.12765 2.05535 2.10723 2.06053 2.11543 2.04833 2.08112 2.15374 2.09186 2.07542 2.11591 2.05231 2.10768 2.12320 2.13107 1.92685 2.22527 1.82841 1.92508 1.92506 1.94093 1.94055 1.90317 0.00066 -3.14108 3.13419 1.04405 -1.05931 -3.14036 0.00052 3.14082 -0.00009 -0.00090 3.14137 0.00030 -3.14119 -3.14116 0.00053 3.13275 -0.00900 -0.00897 3.13246 0.00031 -3.14106 3.14121 -0.00016 -3.14156 -0.00028 -0.00006 3.14121 -3.14118 0.00037 0.00019 -3.14146 3.14132 -0.00022 0.00004 -3.14150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="83">0.00001 -0.00001 0.00006 -0.00002 -0.00002 0.00003 0.00005 0.00012 0.00006 0.00008 0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00007 0.00006 0.00000 0.00012 -0.00012 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00015 0.00008 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="83">-0.00006 0.00007 -0.00004 0.00000 -0.00020 -0.00002 0.00004 0.00003 0.00002 -0.00009 -0.00006 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00011 0.00024 0.00003 -0.00001 -0.00004 0.00011 0.00000 -0.00012 0.00006 -0.00016 0.00010 -0.00017 0.00005 0.00012 0.00002 0.00006 -0.00009 0.00000 -0.00005 0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00008 -0.00013 -0.00003 0.00008 0.00003 -0.00056 -0.00077 0.00041 0.00042 0.00041 -0.00069 -0.00052 -0.00053 -0.00069 -0.00137 -0.00153 0.00041 0.00029 0.00124 0.00112 -0.00200 -0.00222 -0.00284 -0.00307 0.00030 0.00027 0.00046 0.00043 -0.00011 0.00017 0.00001 0.00029 0.00011 0.00011 0.00013 0.00014 -0.00016 -0.00016 -0.00043 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="83">0.00003 -0.00020 0.00013 -0.00001 0.00006 -0.00001 0.00003 0.00001 0.00000 0.00016 0.00012 0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00022 -0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00010 -0.00007 0.00011 -0.00004 0.00012 0.00002 -0.00014 -0.00001 -0.00008 0.00009 0.00004 0.00000 -0.00004 -0.00019 0.00007 0.00012 0.00007 -0.00017 0.00027 -0.00008 -0.00002 -0.00006 0.00027 0.00058 0.00189 0.00204 0.00204 -0.00011 -0.00063 -0.00001 0.00050 0.00060 0.00111 -0.00032 -0.00029 -0.00092 -0.00089 0.00055 0.00089 0.00117 0.00150 0.00030 0.00021 -0.00022 -0.00030 0.00024 -0.00007 0.00020 -0.00011 -0.00017 -0.00014 -0.00008 -0.00005 -0.00004 -0.00007 0.00027 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="83">-0.00002 -0.00013 0.00009 -0.00002 -0.00014 -0.00003 0.00007 0.00004 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00004 -0.00003 -0.00002 -0.00005 0.00007 -0.00005 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00018 0.00012 0.00006 0.00004 -0.00009 0.00014 -0.00011 0.00005 -0.00003 -0.00030 -0.00020 0.00230 0.00246 0.00246 -0.00079 -0.00116 -0.00054 -0.00019 -0.00077 -0.00042 0.00009 0.00001 0.00032 0.00023 -0.00144 -0.00134 -0.00167 -0.00157 0.00059 0.00048 0.00024 0.00013 0.00013 0.00009 0.00022 0.00018 -0.00006 -0.00003 0.00005 0.00009 -0.00020 -0.00024 -0.00016 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="83">3.70038 3.46174 2.66153 2.79718 2.61074 1.88380 2.36261 2.70124 2.68713 2.82681 2.68983 2.65037 2.06182 2.64551 2.66846 2.06451 2.07675 2.08441 2.08447 2.00616 1.91977 2.08187 2.11583 2.08549 2.10025 2.12761 2.05532 2.10721 2.06048 2.11550 2.04828 2.08118 2.15372 2.09187 2.07541 2.11591 2.05235 2.10763 2.12321 2.13089 1.92697 2.22532 1.82844 1.92499 1.92520 1.94082 1.94061 1.90315 0.00037 -3.14128 3.13649 1.04651 -1.05685 -3.14115 -0.00064 3.14028 -0.00029 -0.00167 3.14095 0.00040 -3.14119 -3.14085 0.00076 3.13131 -0.01034 -0.01064 3.13089 0.00090 -3.14057 3.14145 -0.00003 -3.14143 -0.00019 0.00015 3.14140 -3.14124 0.00034 0.00023 -3.14137 3.14112 -0.00046 -0.00012 3.14148</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">0.000146 0.000037 0.004376 0.000687</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.974477e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 9 12 13 7 16 12 7 8 12 9 10 14 11 11 15 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.9582 1.8319 1.4084 1.4802 1.3816 0.9969 1.2502 1.4294 1.422 1.4959 1.4234 1.4025 1.0911 1.4 1.4121 1.0925 1.099 1.103 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">12 7 7 7 8 4 4 6 6 6 10 2 2 7 1 1 8 9 9 10 3 3 5 3 3 3 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">13 16 8 12 12 6 9 9 10 14 14 7 11 11 8 11 11 10 15 15 5 6 6 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">114.9477 109.9933 119.2812 121.2276 119.4912 120.332 121.9053 117.7626 120.7351 118.0596 121.2052 117.3607 119.2392 123.4001 119.8548 118.9127 121.2325 117.5884 120.7611 121.6505 122.1015 110.4001 127.4984 104.76 110.2991 110.298 111.2071 111.1855 109.0439</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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">13 13 12 12 12 16 16 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 14 14 2 2 7 7 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">5 6 17 18 19 6 9 4 9 4 9 10 14 10 14 3 5 3 5 2 11 2 11 1 11 1 11 10 15 10 15 9 15 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">0.038 -179.9708 179.576 59.8198 -60.694 -179.9294 0.0298 179.9557 -0.0052 -0.0516 179.9875 0.0175 -179.9771 -179.9753 0.0301 179.4936 -0.5159 -0.5138 179.4768 0.0178 -179.9692 179.978 -0.009 -179.998 -0.0161 -0.0036 179.9783 -179.9762 0.0209 0.0106 -179.9923 179.9842 -0.0129 0.0021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.389401"
                                 y3="3.214562"
                                 z3="-0.457476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.736479"
                                 y3="-2.200967"
                                 z3="0.659209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.52069"
                                 y3="0.490066"
                                 z3="0.621841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.254696"
                                 y3="-2.174497"
                                 z3="0.253424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.451262"
                                 y3="-0.460335"
                                 z3="-1.434239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.401484"
                                 y3="0.120836"
                                 z3="-0.253798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.39195"
                                 y3="-0.993686"
                                 z3="0.088384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.201298"
                                 y3="1.3754"
                                 z3="-0.406375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.786322"
                                 y3="-0.836572"
                                 z3="0.252004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.58265"
                                 y3="1.507606"
                                 z3="-0.238913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.387038"
                                 y3="0.409401"
                                 z3="0.088045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.866432"
                                 y3="-0.023664"
                                 z3="-0.475712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.973356"
                                 y3="0.432106"
                                 z3="0.596108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.417288"
                                 y3="2.244306"
                                 z3="-0.656657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.468987"
                                 y3="0.518676"
                                 z3="0.216511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.353831"
                                 y3="-2.939028"
                                 z3="0.462669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.248337"
                                 y3="0.997001"
                                 z3="1.49324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.291338"
                                 y3="-0.613359"
                                 z3="0.657872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.352272"
                                 y3="0.900548"
                                 z3="-0.317738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H6BrClO3"/>
                        <property dictRef="cml:molmass">
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1652 -0.6653 1.7322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8629</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1344 -85.8950 -96.3170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0475 -4.4698 -3.6545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6478 1.8871 -8.5349 -7.0475 -4.4698 -3.6545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-152.7868 -86.2835 15.6337 -37.6838 -7.4071 24.7344 -33.1830 -20.0069 6.0019 4.9409</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2520.2698 -1676.0511 -288.9615 -149.2674 -83.6569 -136.3859 100.5361 -37.7680 133.0078 -762.4607 -536.2077 -351.7471 36.0477 -6.5514 -56.2104</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="2.134276"
                                 y3="3.350916"
                                 z3="0.026821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.052978"
                                 y3="-2.270386"
                                 z3="-0.085259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.580961"
                                 y3="0.942618"
                                 z3="0.144484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.030329"
                                 y3="-2.457691"
                                 z3="0.003537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.500012"
                                 y3="-1.382881"
                                 z3="0.086016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.419174"
                                 y3="-0.06137"
                                 z3="0.052487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.497336"
                                 y3="-1.157401"
                                 z3="0.008221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.085944"
                                 y3="1.267838"
                                 z3="0.05738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.888242"
                                 y3="-0.85749"
                                 z3="-0.029327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.466871"
                                 y3="1.510013"
                                 z3="0.019005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.395657"
                                 y3="0.447272"
                                 z3="-0.025168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.897249"
                                 y3="-0.287607"
                                 z3="0.093503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.056618"
                                 y3="0.835412"
                                 z3="0.188963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.631299"
                                 y3="2.089319"
                                 z3="0.091857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.472663"
                                 y3="0.628056"
                                 z3="-0.055136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.796345"
                                 y3="-3.094858"
                                 z3="-0.028218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.411636"
                                 y3="1.874529"
                                 z3="0.232806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.372358"
                                 y3="0.267935"
                                 z3="1.080546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.430532"
                                 y3="0.324174"
                                 z3="-0.714119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H6BrClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.4407999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.696983 0.000000 5.295961 6.489795 0.000000 6.177949 3.029748 4.289617 0.000000 6.624875 5.626073 2.327642 2.750390 0.000000 4.261979 4.117592 2.385326 2.438607 2.465239 0.000000 4.796336 2.789046 3.728882 1.381620 3.006824 1.429417 0.000000 2.921612 4.619812 2.688073 3.726333 3.703282 1.421957 2.460374 0.000000 4.215966 1.831942 4.821242 2.452257 4.421098 2.442267 1.423367 2.787977 0.000000 1.958167 4.100978 4.089330 4.219782 4.910141 2.455102 2.838170 1.402526 2.405194 0.000000 2.915849 2.796667 5.004086 3.746253 5.227753 2.861472 2.485903 2.452533 1.399961 1.412095 0.000000 5.431067 5.335552 1.408373 2.903949 1.250202 1.495852 2.549089 2.520668 3.830117 3.815008 4.356969 0.000000 6.684401 7.763216 1.480214 5.251862 2.711908 3.748845 4.974180 4.167148 6.185056 5.567126 6.467485 2.435807 0.000000 3.040438 5.710716 2.262493 4.595743 3.943132 2.161483 3.438313 1.091080 3.878975 2.177893 3.445646 2.693030 3.648907 0.000000 3.035122 2.928824 6.065077 4.623304 6.303701 3.953895 3.470510 3.448456 2.172074 2.192384 1.092485 5.449449 7.536090 4.358830 0.000000 6.583396 2.403206 5.266616 0.996880 3.716166 3.268953 1.960734 4.420986 2.489590 4.653673 3.886450 3.892419 6.248635 5.378501 4.585139 0.000000 6.713502 8.544118 2.056120 6.209006 3.779759 4.440718 5.774171 4.541704 6.871761 5.893677 6.960091 3.319093 1.098965 3.789057 7.987414 7.203195 0.000000 7.276771 7.933334 2.130848 5.288917 2.686999 4.097928 5.186076 4.682214 6.457051 6.063515 6.860087 2.721956 1.103015 4.276736 7.934975 6.265240 1.816962 0.000000 7.266833 7.945447 2.130865 5.305949 2.698363 4.102112 5.196222 4.678062 6.464686 6.059954 6.861973 2.728379 1.103056 4.266088 7.936441 6.283350 1.816762 1.796488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4932069 0.3586228 0.2079202</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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4371 NPrTT= 21803 LenC2= 4035 LenP2D= 13739.</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= 151 RedAO= T EigKep= 4.89D-04 NBF= 151</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19.</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">-1006.54085480426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.49753069499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043324109273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.69772351448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200192819499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.60594003322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091783481269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.77362179862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167681765400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79002085959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016399060976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79096935824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000948498649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79116801913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198660885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79117800572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009986595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79117993519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001929473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79118012929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79118014503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79118014714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79118014720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79118014721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.79118015</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">9.949557761627e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.027439976140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.195347989183e+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=67699657.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88803 IEndB=       88803 NGot=   402653184 MDV=   336709356</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336709356 LenY=   336686114</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=  11476 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">-6.49847882e-02 -2.61734077e-01 6.81481866e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">35 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009612743 0.019852101 -0.002476042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028469568 -0.043228344 0.012752232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010365762 0.007305609 0.014608295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010718267 -0.030824799 0.004770506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026850196 -0.027962115 -0.057374781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009159180 -0.001023222 -0.002334343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872696 0.012574305 -0.003686847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007611242 0.007301570 -0.002189568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025771208 0.032067372 -0.009931040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448804 -0.006461268 0.000950197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009163407 0.004643031 0.000247258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024021066 0.019206840 0.043355328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130285 0.003712573 0.005790499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419133 -0.000796508 0.000378704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279794 0.000151263 -0.000196733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368796 0.006353270 -0.001329147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006777396 0.000127106 0.000975099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005208836 -0.004139401 -0.000482478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004918731 0.001140617 -0.003827139</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057374781</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016226591</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">-1006.80766529537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80858384225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000918546885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859017102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006328771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859035607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859123521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000879137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859138520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859139009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859139051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859139055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859139053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1006.80859139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.941883610799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998831864987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.181575234436e+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=67699657.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88803 IEndB=       88803 NGot=   402653184 MDV=   336709356</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336709356 LenY=   336686114</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=  11476 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="151">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="151">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="151">-100.742223 -18.819786 -18.812213 -18.765678 -10.039396 -10.014411 -9.997592 -9.983095 -9.957858 -9.956100 -9.954964 -9.943203 -9.221005 -7.046611 -7.033384 -7.032522 -1.014553 -1.006503 -0.935376 -0.842190 -0.806079 -0.767733 -0.723831 -0.689734 -0.666036 -0.608422 -0.581950 -0.529432 -0.522735 -0.476505 -0.471093 -0.441405 -0.431205 -0.423173 -0.405840 -0.405243 -0.388554 -0.369939 -0.361749 -0.360511 -0.342305 -0.335330 -0.324969 -0.313233 -0.309534 -0.274199 -0.268919 -0.262831 -0.255337 -0.230413 -0.221221 -0.103892 -0.073843 -0.062916 -0.038781 -0.017228 0.030333 0.035865 0.045429 0.045541 0.052795 0.086762 0.091870 0.110361 0.140201 0.146339 0.165689 0.168928 0.174271 0.182880 0.202086 0.203560 0.219910 0.238475 0.243977 0.255323 0.257810 0.278504 0.293789 0.303602 0.327290 0.330722 0.332666 0.343975 0.352707 0.353812 0.371850 0.379297 0.388581 0.388751 0.403428 0.431980 0.442110 0.445962 0.453044 0.466382 0.495410 0.498984 0.501392 0.528309 0.549281 0.596258 0.598863 0.647004 0.663463 0.667552 0.703604 0.704905 0.729931 0.739368 0.755207 0.773256 0.792026 0.819108 0.823683 0.839840 0.855828 0.926956 0.946662 0.953692 0.983313 1.037269 1.040608 1.070601 1.089451 1.106369 1.124416 1.174000 1.222823 1.272222 1.392562 1.663671 1.712431 1.730825 5.839736 5.873940 5.887945 7.567620 8.803717 22.215655 22.475618 22.500635 22.508832 22.571455 22.646905 22.650851 22.745447 41.490999 41.507507 41.548658 217.696739</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="151">137.016891 29.116009 29.116174 29.116679 15.956511 15.955621 15.955143 15.956889 15.953738 15.954133 15.958562 15.953482 21.398441 20.479754 20.496798 20.498611 2.474679 2.567785 2.825278 1.922240 2.104726 1.102864 1.787166 1.723758 1.707773 1.612678 1.830628 1.676287 1.776562 1.580756 1.531883 1.428755 1.279254 1.805394 2.216866 1.216096 1.330809 1.755818 1.428643 1.512568 1.382620 2.162167 1.953392 2.234974 2.345733 1.186631 0.767183 2.194139 1.670420 2.526402 1.587818 1.798089 1.991754 1.726385 2.204658 2.014387 1.254909 1.653998 1.114307 0.330228 0.529244 1.974021 1.179419 1.829382 1.772781 2.117681 1.483771 1.096984 1.705276 1.528024 1.636270 1.799116 1.176373 1.643375 1.523514 1.267714 1.379878 1.659053 1.312422 2.047387 1.572307 1.406264 1.341768 2.340450 2.286723 1.418183 1.679329 2.271420 2.164386 1.565808 2.120704 1.378653 1.590323 2.174539 1.250016 2.553964 1.509784 2.135185 2.059690 2.902795 2.853590 2.791051 2.375662 3.083681 2.701742 2.474956 2.720111 2.628302 2.685800 2.492444 2.506213 2.708591 2.456673 2.696144 2.705350 2.869305 2.776192 2.839975 2.921626 2.950826 3.000625 3.064299 2.510495 2.677188 2.957047 3.323924 3.097525 3.019941 2.923152 3.001840 3.005427 5.062976 5.069575 5.415513 16.515570 16.573217 16.508175 3.694652 34.587957 57.404350 57.401005 57.391310 57.402952 57.402221 57.392808 57.397202 57.382252 105.847083 105.847696 105.840620 561.949100</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.941883610799D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1971S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T03:23:58.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Cl O O O C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.035030 0.010292 -0.245168 -0.396102 -0.178583 0.306365 0.237259 -0.298631 -0.331250 -0.226963 -0.162463 0.119851 -0.496558 0.264017 0.271768 0.370354 0.235242 0.243583 0.241956</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="46">-10.01441 -9.99759 -9.98309 -9.95786 -9.95610 -9.95496 -9.94320 -9.22101 -7.04661 -7.03338 -7.03252 -1.01455 -1.00650 -0.93538 -0.84219 -0.80608 -0.76773 -0.72383 -0.68973 -0.66604 -0.60842 -0.58195 -0.52943 -0.52274 -0.47651 -0.47109 -0.44140 -0.43121 -0.42317 -0.40584 -0.40524 -0.38855 -0.36994 -0.36175 -0.36051 -0.34230 -0.33533 -0.32497 -0.31323 -0.30953 -0.27420 -0.26892 -0.26283 -0.25534 -0.23041 -0.22122</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10389 -0.07384 -0.06292 -0.03878 -0.01723 0.03033 0.03586 0.04543 0.04554 0.05280 0.08676 0.09187 0.11036 0.14020 0.14634 0.16569 0.16893 0.17427 0.18288 0.20209 0.20356 0.21991 0.23848 0.24398 0.25532 0.25781 0.27850 0.29379 0.30360 0.32729 0.33072 0.33267 0.34397 0.35271 0.35381 0.37185 0.37930 0.38858 0.38875 0.40343 0.43198 0.44211 0.44596 0.45304 0.46638 0.49541 0.49898 0.50139 0.52831 0.54928 0.59626 0.59886 0.64700 0.66346 0.66755 0.70360 0.70490 0.72993 0.73937 0.75521 0.77326 0.79203 0.81911 0.82368 0.83984 0.85583 0.92696 0.94666 0.95369 0.98331 1.03727 1.04061 1.07060 1.08945 1.10637 1.12442 1.17400 1.22282 1.27222 1.39256 1.66367 1.71243 1.73082 5.83974 5.87394 5.88794 7.56762 8.80372 22.21565 22.47562 22.50063 22.50883 22.57145 22.64691 22.65085 22.74545 41.49100 41.50751 41.54866 217.69674</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="151">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="151">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="151">-100.74222 -18.81979 -18.81221 -18.76568 -10.03940 -10.01441 -9.99759 -9.98309 -9.95786 -9.95610 -9.95496 -9.94320 -9.22101 -7.04661 -7.03338 -7.03252 -1.01455 -1.00650 -0.93538 -0.84219 -0.80608 -0.76773 -0.72383 -0.68973 -0.66604 -0.60842 -0.58195 -0.52943 -0.52274 -0.47651 -0.47109 -0.44140 -0.43121 -0.42317 -0.40584 -0.40524 -0.38855 -0.36994 -0.36175 -0.36051 -0.34230 -0.33533 -0.32497 -0.31323 -0.30953 -0.27420 -0.26892 -0.26283 -0.25534 -0.23041 -0.22122 -0.10389 -0.07384 -0.06292 -0.03878 -0.01723 0.03033 0.03586 0.04543 0.04554 0.05280 0.08676 0.09187 0.11036 0.14020 0.14634 0.16569 0.16893 0.17427 0.18288 0.20209 0.20356 0.21991 0.23848 0.24398 0.25532 0.25781 0.27850 0.29379 0.30360 0.32729 0.33072 0.33267 0.34397 0.35271 0.35381 0.37185 0.37930 0.38858 0.38875 0.40343 0.43198 0.44211 0.44596 0.45304 0.46638 0.49541 0.49898 0.50139 0.52831 0.54928 0.59626 0.59886 0.64700 0.66346 0.66755 0.70360 0.70490 0.72993 0.73937 0.75521 0.77326 0.79203 0.81911 0.82368 0.83984 0.85583 0.92696 0.94666 0.95369 0.98331 1.03727 1.04061 1.07060 1.08945 1.10637 1.12442 1.17400 1.22282 1.27222 1.39256 1.66367 1.71243 1.73082 5.83974 5.87394 5.88794 7.56762 8.80372 22.21565 22.47562 22.50063 22.50883 22.57145 22.64691 22.65085 22.74545 41.49100 41.50751 41.54866 217.69674</array>
                        <matrix cols="151"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">9   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">10  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">11  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="151">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="151">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="151">1.21489 0.78843 1.32347 0.97059 1.36252 0.49283 0.20981 0.55433 0.02487 0.00811 0.01952 0.74384 1.22400 0.97489 1.00997 1.08946 0.93699 1.79380 1.79031 1.80308 0.22801 0.22811 0.22772 0.80893 0.76642 0.92302 0.79718 0.71734 0.97923 1.13240 0.85930 0.94931 0.89711 1.00784 1.14270 1.26418 0.22181 0.34635 0.48148 1.13233 0.85937 0.95514 0.89657 1.18002 0.97866 1.29172 0.35674 0.20372 0.50212 1.13256 0.85910 0.97996 0.85790 1.25212 1.11128 1.00527 0.37128 0.26613 0.37190 1.17430 0.81392 0.75011 0.46779 0.88125 0.90822 0.83048 -0.04580 -0.18954 0.25046 1.17441 0.81387 0.77054 0.31804 0.91874 0.80852 0.81219 -0.06297 0.00001 0.17822 1.17438 0.81393 0.75544 0.56196 0.92929 0.93790 0.74653 0.00889 0.10713 0.19729 1.17442 0.81396 0.73846 0.68315 0.84120 0.83310 0.88245 -0.03884 0.06388 0.28101 1.17447 0.81404 0.74075 0.67940 0.92398 0.77910 0.83958 0.01302 -0.02090 0.27608 1.17438 0.81404 0.75733 0.51337 0.96112 0.88675 0.77093 0.16928 -0.05816 0.19831 1.17459 0.81387 0.80076 0.24227 0.89764 0.81035 0.74517 0.06872 0.08057 0.17322 1.17437 0.81432 0.75200 0.66971 0.66466 0.98313 0.97989 0.05529 0.19923 0.20444 0.50579 0.19156 0.50682 0.21220 0.47300 0.16464 0.51293 0.25400 0.50950 0.24623 0.50956 0.24639</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Cl O O O C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.030619 -0.042311 -0.302479 -0.356386 -0.207504 0.158806 0.268435 -0.232746 -0.272784 -0.219501 -0.187354 0.192851 -0.497033 0.302651 0.280979 0.362357 0.233074 0.244278 0.244046</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">9.12388752e-02 2.85762066e-01 8.64272052e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2319 0.7263 0.0220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7628</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.4376 -91.9531 -92.2135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.9746 -0.5840 0.3195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7638 -3.7517 -4.0121 -10.9746 -0.5840 0.3195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-158.4421 -63.5501 -8.4879 -22.7369 12.4120 -0.8084 -44.7579 -19.8773 -3.4132 -1.0279</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2581.3090 -1924.6506 -110.7010 -109.2184 24.3586 -89.6689 -12.4829 37.5616 -17.3751 -834.7123 -501.6870 -375.7742 -2.1451 12.0383 -11.4253</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">-1006.8085914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.603E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.573E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.7721693,-2.7892639,-2.9829054,-8.1593604,-0.4341702,0.2375692</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6Br1Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0912389 0.2857621 0.0086427</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="2.13427588"
                        y3="3.35091643"
                        z3="0.02682094">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008337 0.000002063 -0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012539 -0.000000453 -0.000003325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000115099 0.000023214 0.000041890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045728 -0.000009732 0.000006189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000104332 0.000002925 0.000002406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000062948 0.000028650 0.000005472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030767 -0.000048864 0.000006905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000084693 0.000067525 -0.000005882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038820 0.000004422 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000039989 -0.000022023 0.000005088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000248 -0.000022197 -0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000119736 -0.000002003 -0.000031377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026177 0.000002101 -0.000034501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013620 -0.000024023 -0.000002760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002987 -0.000005847 -0.000002879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029685 -0.000004741 -0.000006943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000734 0.000004618 -0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006371 0.000013669 0.000017134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003244 -0.000009305 0.000011092</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.05297762"
                        y3="-2.27038556"
                        z3="-0.08525924"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.58096111"
                        y3="0.94261841"
                        z3="0.14448411"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.03032941"
                        y3="-2.45769127"
                        z3="0.00353744"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.50001197"
                        y3="-1.38288093"
                        z3="0.08601603"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41917416"
                        y3="-0.06136986"
                        z3="0.05248683"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.49733594"
                        y3="-1.1574006"
                        z3="0.00822104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08594364"
                        y3="1.26783789"
                        z3="0.05738039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.88824157"
                        y3="-0.85748979"
                        z3="-0.02932693"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46687054"
                        y3="1.51001253"
                        z3="0.01900525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.39565733"
                        y3="0.447272"
                        z3="-0.02516755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89724932"
                        y3="-0.2876069"
                        z3="0.0935034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.05661754"
                        y3="0.83541249"
                        z3="0.18896275"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.63129852"
                        y3="2.08931854"
                        z3="0.0918573"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.47266316"
                        y3="0.62805618"
                        z3="-0.05513644"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79634521"
                        y3="-3.0948584"
                        z3="-0.02821847"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.41163636"
                        y3="1.87452929"
                        z3="0.23280552"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.37235831"
                        y3="0.2679351"
                        z3="1.08054553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.430532"
                        y3="0.32417446"
                        z3="-0.7141189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.4407999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257466</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6BrClO3)]</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="2.13428"
                        y3="3.35092"
                        z3="0.02682"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.05298"
                        y3="-2.27039"
                        z3="-0.08526"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.58096"
                        y3="0.94262"
                        z3="0.14448"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.03033"
                        y3="-2.45769"
                        z3="0.00354"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.50001"
                        y3="-1.38288"
                        z3="0.08602"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41917"
                        y3="-0.06137"
                        z3="0.05249"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.49734"
                        y3="-1.1574"
                        z3="0.00822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08594"
                        y3="1.26784"
                        z3="0.05738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.88824"
                        y3="-0.85749"
                        z3="-0.02933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46687"
                        y3="1.51001"
                        z3="0.01901"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.39566"
                        y3="0.44727"
                        z3="-0.02517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89725"
                        y3="-0.28761"
                        z3="0.0935"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.05662"
                        y3="0.83541"
                        z3="0.18896"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6313"
                        y3="2.08932"
                        z3="0.09186"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.47266"
                        y3="0.62806"
                        z3="-0.05514"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79635"
                        y3="-3.09486"
                        z3="-0.02822"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.41164"
                        y3="1.87453"
                        z3="0.23281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.37236"
                        y3="0.26794"
                        z3="1.08055"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.43053"
                        y3="0.32417"
                        z3="-0.71412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <formula concise="C8H6BrClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.4407999999999</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/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/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-26788.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=000257466-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257466</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">79 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000149 0.000044 0.044276 0.010922</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">-5.846660e-07</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">816.2596521534</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">151</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">343</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">151</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="2.134276"
                                 y3="3.350916"
                                 z3="0.026821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.052978"
                                 y3="-2.270386"
                                 z3="-0.085259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.580961"
                                 y3="0.942618"
                                 z3="0.144484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.030329"
                                 y3="-2.457691"
                                 z3="0.003537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.500012"
                                 y3="-1.382881"
                                 z3="0.086016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.419174"
                                 y3="-0.06137"
                                 z3="0.052487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.497336"
                                 y3="-1.157401"
                                 z3="0.008221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.085944"
                                 y3="1.267838"
                                 z3="0.05738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.888242"
                                 y3="-0.85749"
                                 z3="-0.029327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.466871"
                                 y3="1.510013"
                                 z3="0.019005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.395657"
                                 y3="0.447272"
                                 z3="-0.025168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.897249"
                                 y3="-0.287607"
                                 z3="0.093503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.056618"
                                 y3="0.835412"
                                 z3="0.188963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.631299"
                                 y3="2.089319"
                                 z3="0.091857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.472663"
                                 y3="0.628056"
                                 z3="-0.055136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.796345"
                                 y3="-3.094858"
                                 z3="-0.028218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.411636"
                                 y3="1.874529"
                                 z3="0.232806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.372358"
                                 y3="0.267935"
                                 z3="1.080546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.430532"
                                 y3="0.324174"
                                 z3="-0.714119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H6BrClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.4407999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.696983 0.000000 5.295961 6.489795 0.000000 6.177949 3.029748 4.289616 0.000000 6.624875 5.626073 2.327642 2.750390 0.000000 4.261979 4.117592 2.385326 2.438607 2.465239 0.000000 4.796336 2.789046 3.728882 1.381619 3.006824 1.429417 0.000000 2.921611 4.619812 2.688073 3.726333 3.703282 1.421957 2.460375 0.000000 4.215966 1.831943 4.821242 2.452257 4.421099 2.442267 1.423368 2.787977 0.000000 1.958166 4.100978 4.089331 4.219783 4.910141 2.455103 2.838171 1.402527 2.405194 0.000000 2.915848 2.796667 5.004086 3.746253 5.227753 2.861472 2.485903 2.452533 1.399961 1.412095 0.000000 5.431067 5.335552 1.408373 2.903948 1.250202 1.495851 2.549088 2.520668 3.830117 3.815009 4.356968 0.000000 6.684401 7.763217 1.480215 5.251861 2.711908 3.748845 4.974180 4.167148 6.185057 5.567127 6.467485 2.435808 0.000000 3.040438 5.710718 2.262493 4.595743 3.943133 2.161483 3.438314 1.091081 3.878976 2.177894 3.445646 2.693030 3.648907 0.000000 3.035122 2.928824 6.065077 4.623304 6.303700 3.953895 3.470510 3.448456 2.172073 2.192384 1.092485 5.449448 7.536090 4.358830 0.000000 6.583395 2.403206 5.266615 0.996880 3.716165 3.268952 1.960733 4.420986 2.489589 4.653673 3.886450 3.892419 6.248635 5.378501 4.585138 0.000000 6.713502 8.544118 2.056120 6.209005 3.779758 4.440718 5.774170 4.541704 6.871761 5.893677 6.960090 3.319093 1.098965 3.789057 7.987414 7.203194 0.000000 7.276771 7.933334 2.130848 5.288917 2.686999 4.097928 5.186076 4.682214 6.457051 6.063516 6.860087 2.721956 1.103015 4.276736 7.934974 6.265239 1.816962 0.000000 7.266833 7.945447 2.130865 5.305948 2.698363 4.102112 5.196222 4.678062 6.464687 6.059954 6.861972 2.728379 1.103056 4.266088 7.936441 6.283350 1.816762 1.796488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6BrClO3</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="2.860084"
                                 y3="-1.489589"
                                 z3="0.00082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.495077"
                                 y3="3.6933"
                                 z3="-0.003063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.398743"
                                 y3="-2.115593"
                                 z3="-0.007011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.120972"
                                 y3="2.165014"
                                 z3="-0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.625327"
                                 y3="-0.13746"
                                 z3="0.01281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.160863"
                                 y3="-0.076634"
                                 z3="0.001896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.009225"
                                 y3="1.344716"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.001368"
                                 y3="-0.899759"
                                 z3="0.00187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.31352"
                                 y3="1.870378"
                                 z3="-0.000693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.280957"
                                 y3="-0.331672"
                                 z3="0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.461324"
                                 y3="1.068856"
                                 z3="-0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.515039"
                                 y3="-0.71207"
                                 z3="0.003515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.684694"
                                 y3="-2.848645"
                                 z3="-0.007082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.140219"
                                 y3="-1.981968"
                                 z3="0.002542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.456924"
                                 y3="1.518637"
                                 z3="-0.001287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.839039"
                                 y3="3.121194"
                                 z3="-0.002449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.401711"
                                 y3="-3.910421"
                                 z3="-0.023696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.278284"
                                 y3="-2.579941"
                                 z3="-0.897077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.264264"
                                 y3="-2.604696"
                                 z3="0.899186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H6BrClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">259.4407999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4932068 0.3586228 0.2079202</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= 4371 NPrTT= 21803 LenC2= 4035 LenP2D= 13739.</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= 151 RedAO= T EigKep= 4.89D-04 NBF= 151</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19.</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">-1006.56386616793</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.85247083858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.711395329344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.44888975639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.596418917802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.75983248120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310942724810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.78785842097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028025939775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80472370080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016865279832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80778360812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003059907318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80845193584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000668327715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80856645903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114523193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859473367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028274641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859838600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003652330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859879820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859887012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859887835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859887917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859887920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.80859887919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1006.80859888</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.941883992944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998831995949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.181575345622e+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=67699901.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89047 IEndB=       89047 NGot=   402653184 MDV=   336709112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336709112 LenY=   336685870</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=  11476 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 402652839 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=67616850.</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= 11476 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 0 Test12= 8.50D-15 1.67D-09 XBig12= 3.51D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 58 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 8.50D-15 1.67D-09 XBig12= 1.54D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 8.50D-15 1.67D-09 XBig12= 1.17D+00 2.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 8.50D-15 1.67D-09 XBig12= 1.74D-03 6.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.50D-15 1.67D-09 XBig12= 3.61D-07 7.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.50D-15 1.67D-09 XBig12= 6.45D-11 1.19D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.50D-15 1.67D-09 XBig12= 1.84D-14 1.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 295 with 60 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 126.10 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">166.141 -4.679 163.124 -0.073 -0.004 49.024</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">314.797 -36.715 311.012 -0.354 0.081 70.482</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">PT716.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T03:28:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.74224 -18.81978 -18.81221 -18.76568 -10.03939 -10.01440 -9.99759 -9.98309 -9.95785 -9.95610 -9.95496 -9.94320 -9.22102 -7.04662 -7.03339 -7.03253 -1.01455 -1.00650 -0.93537 -0.84219 -0.80608 -0.76773 -0.72383 -0.68973 -0.66603 -0.60842 -0.58195 -0.52943 -0.52273 -0.47650 -0.47109 -0.44140 -0.43120 -0.42317 -0.40584 -0.40524 -0.38855 -0.36994 -0.36175 -0.36051 -0.34230 -0.33533 -0.32497 -0.31323 -0.30953 -0.27419 -0.26891 -0.26283 -0.25534 -0.23041 -0.22122</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10389 -0.07384 -0.06291 -0.03878 -0.01723 0.03034 0.03587 0.04544 0.04557 0.05281 0.08676 0.09187 0.11037 0.14021 0.14634 0.16569 0.16895 0.17427 0.18288 0.20209 0.20358 0.21992 0.23848 0.24397 0.25541 0.25783 0.27850 0.29379 0.30361 0.32729 0.33074 0.33268 0.34398 0.35269 0.35382 0.37186 0.37931 0.38861 0.38877 0.40345 0.43199 0.44214 0.44598 0.45305 0.46640 0.49538 0.49900 0.50139 0.52831 0.54928 0.59627 0.59884 0.64697 0.66346 0.66756 0.70361 0.70490 0.72993 0.73937 0.75523 0.77324 0.79202 0.81909 0.82369 0.83984 0.85582 0.92699 0.94666 0.95371 0.98331 1.03724 1.04062 1.07061 1.08947 1.10632 1.12439 1.17402 1.22281 1.27225 1.39256 1.66367 1.71244 1.73085 5.83970 5.87393 5.88796 7.56764 8.80370 22.21566 22.47562 22.50063 22.50884 22.57146 22.64691 22.65086 22.74545 41.49100 41.50751 41.54866 217.69673</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Cl O O O C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">0.030642 -0.042296 -0.302470 -0.356408 -0.207481 0.158876 0.268552 -0.232930 -0.272943 -0.219537 -0.187177 0.192837 -0.497024 0.302665 0.280947 0.362360 0.233066 0.244281 0.244042</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Br Cl O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.030642 -0.042296 -0.302470 0.005952 -0.207481 0.158876 0.268552 0.069735 -0.272943 -0.219537 0.093769 0.192837 0.224365</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.34841901e-01 -1.86850737e-01 -7.03975416e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66140888e+02 -4.67850602e+00 1.63123962e+02 -7.29710887e-02 -3.77204207e-03 4.90236874e+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">-5.7711 -4.8552 0.0012 0.0015 0.0021 4.3070 5.9216 72.2281 99.4389</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">4.3287 72.2278 99.4365 102.5558 107.4236 153.6978 155.4257 205.4977 238.8245 272.3835 303.8598 324.9164 329.5372 371.2621 405.6891 466.5864 492.6665 549.9911 570.0611 653.7537 673.7174 695.1942 756.8489 785.5569 818.7563 872.8463 930.3360 934.9514 1045.7752 1102.8779 1116.0204 1134.5367 1145.6923 1220.4533 1227.6079 1284.8892 1371.5701 1387.9848 1424.7442 1446.8245 1451.5595 1464.5402 1567.4374 1585.9531 1638.4075 3004.8004 3106.1025 3149.0511 3182.9149 3198.9687 3460.3546</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">6.6388 5.5340 1.4048 6.6889 3.2560 4.8822 14.1952 4.5104 7.0545 13.7701 7.1372 5.8118 8.4565 9.3041 8.8061 3.2678 1.2656 3.9623 4.9602 9.9387 8.1079 7.8647 6.9428 6.7853 7.1760 1.3938 1.4100 8.4250 5.0919 2.3780 1.2622 2.1150 1.4773 2.9138 1.8044 1.9363 3.8051 5.7094 1.1806 3.8698 1.0493 1.0518 7.4589 7.6965 10.7184 1.0296 1.1045 1.1047 1.0938 1.0926 1.0646</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0001 0.0170 0.0082 0.0415 0.0221 0.0680 0.2020 0.1122 0.2371 0.6019 0.3883 0.3615 0.5411 0.7556 0.8539 0.4192 0.1810 0.7062 0.9497 2.5027 2.1683 2.2395 2.3432 2.4670 2.8343 0.6256 0.7190 4.3391 3.2810 1.7041 0.9262 1.6040 1.1425 2.5571 1.6022 1.8834 4.2175 6.4805 1.4119 4.7728 1.3027 1.3292 10.7970 11.4058 16.9521 5.4772 6.2782 6.4544 6.5287 6.5879 7.5103</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">1.6325 0.7945 0.5681 0.5028 0.2248 4.6632 0.3387 1.1074 4.1593 2.9159 6.4278 12.1602 0.0185 2.9532 3.0230 4.3417 139.1423 18.3786 16.9183 85.8913 0.0101 37.5184 13.6522 32.8760 2.9247 21.3343 9.0224 15.0338 101.8904 45.3196 0.0721 173.4364 77.7847 297.4293 77.5692 20.2845 118.2764 4.2225 28.7012 125.7810 14.5255 11.6271 30.5027 6.9078 189.1364 38.5626 25.9808 14.2433 1.0907 4.1251 75.0433</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">35 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 -0.05 0.00 0.00 0.47 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.01 -0.61 -0.21 0.27 0.00 0.21 -0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.28 0.00 0.00 0.09 -0.26 0.08 0.46 0.27 -0.08 0.46 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.01 -0.01 0.05 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.12 0.01 0.00 -0.48 -0.27 0.38 0.36 0.30 -0.41 0.34 0.14 0.09 0.00 -0.03 -0.09 0.00 -0.22 -0.01 0.00 0.00 -0.09 0.02 0.01 0.11 -0.01 -0.01 -0.10 -0.01 -0.01 -0.09 0.00 0.00 -0.11 -0.01 -0.02 -0.09 0.00 0.00 -0.08 -0.01 -0.02 -0.08 -0.01 -0.05 0.00 -0.01 -0.34 0.19 0.01 0.00 -0.11 -0.02 -0.02 -0.08 -0.01 0.01 -0.09 0.02 -0.52 0.15 -0.06 -0.34 0.35 0.05 -0.26 0.24 0.05 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 0.22 0.01 -0.01 0.58 0.13 -0.40 -0.13 -0.13 0.40 -0.12 0.00 -0.01 0.03 -0.02 0.01 0.11 0.00 0.00 0.27 0.00 0.00 -0.08 0.01 0.01 0.04 0.01 0.00 0.02 0.00 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 -0.17 0.01 0.00 -0.15 0.01 0.01 -0.26 0.01 0.00 0.13 0.00 0.01 -0.21 0.01 0.00 0.12 0.00 0.01 -0.33 0.00 0.00 -0.09 -0.01 0.01 -0.48 0.18 0.30 -0.25 -0.19 -0.26 -0.25 -0.02 0.18 0.00 0.43 -0.14 0.02 -0.04 -0.05 0.04 -0.03 0.10 -0.01 -0.20 -0.13 0.01 -0.15 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            </module>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001697 -0.000009431 -0.000008729</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.052978"
                        y3="-2.270386"
                        z3="-0.085259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.580961"
                        y3="0.942618"
                        z3="0.144484"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.030329"
                        y3="-2.457691"
                        z3="0.003537"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.500012"
                        y3="-1.382881"
                        z3="0.086016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.419174"
                        y3="-0.06137"
                        z3="0.052487"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.497336"
                        y3="-1.157401"
                        z3="0.008221"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.085944"
                        y3="1.267838"
                        z3="0.05738"/>
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                        id="a9"
                        x3="1.888242"
                        y3="-0.85749"
                        z3="-0.029327"/>
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                        id="a10"
                        x3="1.466871"
                        y3="1.510013"
                        z3="0.019005"/>
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                        id="a11"
                        x3="2.395657"
                        y3="0.447272"
                        z3="-0.025168"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.897249"
                        y3="-0.287607"
                        z3="0.093503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.056618"
                        y3="0.835412"
                        z3="0.188963"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.631299"
                        y3="2.089319"
                        z3="0.091857"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.472663"
                        y3="0.628056"
                        z3="-0.055136"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.796345"
                        y3="-3.094858"
                        z3="-0.028218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.411636"
                        y3="1.874529"
                        z3="0.232806"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.372358"
                        y3="0.267935"
                        z3="1.080546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.430532"
                        y3="0.324174"
                        z3="-0.714119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">259.4407999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,11,10,6,9,7,12,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19BrClOOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s6;s6;s2s7;s1s8;s9s10;s3s5s6;s3;s8;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
