<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.3452"
                        y3="0.3205"
                        z3="-0.0047"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3173"
                        y3="-1.4318"
                        z3="0.0031"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3084"
                        y3="-0.1710"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6269"
                        y3="0.9398"
                        z3="0.0053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7548"
                        y3="-0.3237"
                        z3="0.0034"/>
                  <atom elementType="C" id="a6" x3="0.2583" y3="1.1035" z3="0.0043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5119"
                        y3="-1.2992"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.1184"
                        y3="0.6434"
                        z3="-0.0125"/>
                  <atom elementType="C" id="a9" x3="1.6454" y3="1.2498" z3="0.0022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8991"
                        y3="-1.1529"
                        z3="-0.0024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4659"
                        y3="0.1217"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.4031"
                        y3="1.5197"
                        z3="0.9073"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.3879"
                        y3="1.5336"
                        z3="-0.8838"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3352"
                        y3="2.0118"
                        z3="0.0076"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0922"
                        y3="-2.3018"
                        z3="-0.0018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.4135"
                        y3="0.0602"
                        z3="0.8661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.6922"
                        y3="1.5752"
                        z3="-0.0126"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.3946"
                        y3="0.0712"
                        z3="-0.9042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0717"
                        y3="2.2497"
                        z3="0.0032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5244"
                        y3="-2.0421"
                        z3="-0.0052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Br 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</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/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/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-19447.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=000066312.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 5 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 19 11 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.8898 1.2427 1.4544 1.3948 1.3949 1.5353 1.5208 1.0954 1.0955 1.3948 1.085 1.3949 1.0869 1.0951 1.0943 1.0949 1.3949 1.087 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">5 5 6 5 5 5 8 8 12 2 2 3 3 3 9 3 3 10 4 4 4 16 16 17 6 6 11 7 7 11 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">119.9986 119.9938 120.0075 113.3721 108.7016 108.7322 108.2513 108.0651 109.6791 122.94 118.472 118.5879 119.9928 122.8666 117.1406 120.0001 121.2649 118.735 111.0208 110.3835 111.0259 108.1954 107.8858 108.2189 120.0088 119.1113 120.8799 119.9944 119.0952 120.9104 119.9911 120.0125 119.9964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 6 6 19 19 7 7 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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="43">2 4 2 4 9 14 9 14 10 15 10 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-179.9559 -0.0014 0.1255 -179.92 -179.9186 0.1239 0.0 -179.9575 179.9234 -0.0609 0.0048 -179.9795 -0.784 179.2595 119.6463 -60.3103 -120.9999 59.0436 60.1464 -179.8765 -59.8666 -60.5387 59.4383 179.4482 -179.2596 -59.2825 60.7274 -0.0047 179.9969 179.9551 -0.0432 -0.0048 -179.9907 179.9799 -0.006 179.9735 0.0047 -0.0282 -179.997 -179.9688 0.0 0.0169 179.9856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3486 NPrTT= 17448 LenC2= 3354 LenP2D= 11901.</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= 129 RedAO= T EigKep= 7.22D-04 NBF= 129</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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 4 out of a maximum of 106</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="54">0.00300 0.00491 0.00726 0.01368 0.01909 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03947 0.04899 0.05626 0.05675 0.09408 0.12901 0.13504 0.16000 0.16000 0.16000 0.16002 0.16099 0.16180 0.18165 0.21632 0.22001 0.22605 0.23361 0.24895 0.25000 0.25008 0.28127 0.28695 0.30396 0.34088 0.34189 0.34241 0.34270 0.34347 0.35136 0.35160 0.35192 0.35568 0.38208 0.42280 0.42726 0.46299 0.46469 0.46756 0.49221 0.85722</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06197314D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200703 0.00000511 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000279 0.00000145 0.00000145</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">3.70276 2.39236 2.84697 2.68517 2.68589 2.89525 2.90631 2.09711 2.09686 2.66600 2.06862 2.66072 2.06946 2.08475 2.08762 2.08481 2.66624 2.06650 2.66973 2.06672 2.14365 2.06676 2.07278 1.97555 1.89098 1.89173 1.92842 1.92871 1.84315 2.09751 2.11365 2.07202 2.10969 2.10467 2.06883 2.11400 2.06193 2.10725 1.93528 1.92944 1.93534 1.89703 1.86814 1.89692 2.07537 2.10557 2.10225 2.07247 2.10700 2.10372 2.07903 2.08209 2.12207 -3.13933 0.00054 0.00216 -3.14116 3.14148 -0.00006 0.00000 -3.14155 -3.14155 0.00001 -0.00006 3.14149 -0.00261 3.14072 2.14252 -0.99734 -2.14864 0.99469 1.03609 3.14130 -1.03677 -1.08817 1.01705 3.12216 -3.12167 -1.01645 1.08866 0.00006 -3.14152 -3.14158 0.00003 0.00006 -3.14154 -3.14149 0.00009 3.14151 -0.00006 -0.00009 3.14152 -3.14157 -0.00001 0.00003 -3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">0.00016 -0.00030 -0.00002 -0.00028 -0.00004 -0.00009 -0.00003 -0.00002 0.00004 0.00019 -0.00004 0.00007 -0.00005 -0.00001 -0.00014 -0.00002 -0.00001 -0.00005 0.00003 -0.00004 -0.00022 0.00000 0.00022 0.00015 -0.00001 -0.00001 -0.00008 -0.00008 0.00002 0.00013 -0.00001 -0.00013 -0.00011 0.00009 0.00001 -0.00012 0.00001 0.00011 0.00010 -0.00004 0.00010 -0.00004 -0.00008 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">0.00008 -0.00001 0.00009 -0.00003 -0.00001 -0.00014 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 0.00006 -0.00008 0.00003 0.00008 0.00000 -0.00002 0.00002 0.00002 -0.00011 -0.00005 -0.00001 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00011 0.00011 -0.00005 0.00006 -0.00005 0.00002 0.00000 0.00002 -0.00006 0.00008 -0.00001 -0.00007 0.00009 -0.00002 -0.00006 -0.00005 0.00011 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00009 0.00013 -0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00010 -0.00007 -0.00004 0.00001 0.00004 0.00007 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">0.00100 -0.00034 0.00008 -0.00063 -0.00008 -0.00046 -0.00014 -0.00002 0.00013 0.00041 -0.00011 0.00013 -0.00012 -0.00002 -0.00044 -0.00005 -0.00005 -0.00017 0.00004 -0.00014 -0.00081 -0.00009 0.00089 0.00088 0.00034 0.00025 -0.00048 -0.00058 -0.00047 0.00047 0.00003 -0.00049 -0.00049 0.00043 0.00005 -0.00053 -0.00018 0.00070 0.00064 -0.00033 0.00063 -0.00037 -0.00028 -0.00034 -0.00006 0.00012 -0.00007 -0.00004 0.00027 -0.00023 -0.00007 -0.00015 0.00022 -0.00434 0.00312 -0.00432 0.00314 -0.00013 -0.00007 -0.00015 -0.00009 0.00012 0.00004 0.00014 0.00005 0.00409 -0.00345 0.00431 -0.00323 0.00405 -0.00349 0.00001 -0.00024 -0.00046 -0.00069 -0.00094 -0.00117 0.00054 0.00028 0.00006 0.00008 0.00006 0.00002 0.00000 -0.00006 -0.00006 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">0.00108 -0.00035 0.00016 -0.00066 -0.00009 -0.00061 -0.00019 -0.00001 0.00014 0.00040 -0.00012 0.00010 -0.00012 -0.00002 -0.00047 -0.00006 -0.00010 -0.00020 0.00000 -0.00017 -0.00075 -0.00017 0.00092 0.00096 0.00034 0.00023 -0.00046 -0.00056 -0.00059 0.00041 0.00001 -0.00044 -0.00049 0.00039 0.00010 -0.00053 -0.00029 0.00082 0.00059 -0.00026 0.00059 -0.00035 -0.00028 -0.00032 -0.00012 0.00020 -0.00008 -0.00011 0.00036 -0.00025 -0.00013 -0.00020 0.00033 -0.00434 0.00310 -0.00432 0.00312 -0.00013 -0.00007 -0.00015 -0.00010 0.00012 0.00004 0.00014 0.00006 0.00410 -0.00340 0.00440 -0.00310 0.00401 -0.00350 -0.00002 -0.00024 -0.00043 -0.00079 -0.00102 -0.00121 0.00055 0.00032 0.00013 0.00008 0.00006 0.00003 0.00000 -0.00006 -0.00006 0.00002 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00001 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">3.70384 2.39201 2.84713 2.68451 2.68580 2.89464 2.90612 2.09710 2.09700 2.66640 2.06849 2.66082 2.06933 2.08473 2.08716 2.08475 2.66614 2.06630 2.66973 2.06655 2.14290 2.06658 2.07370 1.97651 1.89132 1.89197 1.92796 1.92814 1.84256 2.09792 2.11366 2.07159 2.10920 2.10506 2.06892 2.11347 2.06165 2.10807 1.93588 1.92918 1.93593 1.89668 1.86786 1.89660 2.07524 2.10578 2.10217 2.07236 2.10735 2.10347 2.07890 2.08189 2.12240 3.13952 0.00364 -0.00216 -3.13804 3.14135 -0.00014 -0.00015 3.14154 -3.14143 0.00004 0.00008 3.14155 0.00149 3.13732 2.14692 -1.00044 -2.14463 0.99119 1.03607 3.14106 -1.03720 -1.08896 1.01603 3.12095 -3.12112 -1.01613 1.08880 0.00014 -3.14146 -3.14155 0.00003 0.00000 3.14159 -3.14147 0.00012 3.14153 -0.00006 -0.00005 3.14155 3.14159 -0.00001 0.00000 3.14159</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">0.000298 0.000075 0.007496 0.002009</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">-1.510436e-06</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 5 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 19 11 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.9594 1.266 1.5066 1.4209 1.4213 1.5321 1.538 1.1097 1.1096 1.4108 1.0947 1.408 1.0951 1.1032 1.1047 1.1032 1.4109 1.0935 1.4128 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">5 5 6 5 5 5 8 8 12 2 2 3 3 3 9 3 3 10 4 4 4 16 16 17 6 6 11 7 7 11 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">122.8219 118.4164 118.7617 113.1905 108.3454 108.3884 110.4906 110.5067 105.6047 120.1784 121.1034 118.7181 120.8763 120.5886 118.535 121.1232 118.1401 120.7366 110.8835 110.549 110.887 108.6919 107.0365 108.6854 118.9097 120.6405 120.4498 118.7436 120.722 120.5344 119.1197 119.2948 121.5854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 6 6 19 19 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">2 4 2 4 9 14 9 14 10 15 10 15 2 3 2 3 2 3 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">180.1298 0.031 0.1237 -179.9752 179.9936 -0.0037 -0.0002 180.0025 -179.9975 0.0003 -0.0034 179.9944 -0.1497 179.9501 122.7571 -57.1431 -123.1082 56.9916 59.3634 179.9834 -59.4025 -62.3475 58.2725 178.8866 -178.8582 -58.2382 62.3759 0.0034 -179.9957 -179.9992 0.0016 0.0036 180.0029 -179.9941 0.0052 179.9954 -0.0032 -0.0054 179.996 180.0011 -0.0003 0.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.3452"
                                 y3="0.3205"
                                 z3="-0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3173"
                                 y3="-1.4318"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3084"
                                 y3="-0.1710"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.6269"
                                 y3="0.9398"
                                 z3="0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7548"
                                 y3="-0.3237"
                                 z3="0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.2583" y3="1.1035" z3="0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5119"
                                 y3="-1.2992"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.1184"
                                 y3="0.6434"
                                 z3="-0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.6454" y3="1.2498" z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8991"
                                 y3="-1.1529"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4659"
                                 y3="0.1217"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.4031"
                                 y3="1.5197"
                                 z3="0.9073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.3879"
                                 y3="1.5336"
                                 z3="-0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.3352"
                                 y3="2.0118"
                                 z3="0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.0922"
                                 y3="-2.3018"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.4135"
                                 y3="0.0602"
                                 z3="0.8661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.6922"
                                 y3="1.5752"
                                 z3="-0.0126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.3946"
                                 y3="0.0712"
                                 z3="-0.9042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0717"
                                 y3="2.2497"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5244"
                                 y3="-2.0421"
                                 z3="-0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Br 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3139887 0.2799945 0.2590282</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.10171 -0.06130 -0.03982 -0.01229 0.03644 0.04662 0.05367 0.08342 0.08410 0.09834 0.11240 0.14183 0.14740 0.15387 0.16468 0.17162 0.17668 0.18550 0.19221 0.19937 0.20239 0.21852 0.25189 0.26396 0.27197 0.27821 0.29100 0.30161 0.30280 0.31265 0.31338 0.33515 0.34102 0.34348 0.35304 0.36403 0.38653 0.38856 0.38962 0.41417 0.41692 0.41902 0.42668 0.44281 0.46178 0.47354 0.48285 0.48965 0.50695 0.55058 0.59512 0.61122 0.62426 0.63085 0.66675 0.68709 0.73457 0.77014 0.77414 0.81951 0.88243 0.90190 0.90883 0.93586 0.95428 0.96462 0.99641 1.03729 1.08427 1.09608 1.11105 1.12771 1.15121 1.17910 1.28427 1.31339 1.40194 1.44899 1.66703 7.84670 22.27581 22.48289 22.54681 22.56473 22.58826 22.66532 22.68386 22.69812 22.78348 41.54640</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="129">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5644 2.4044 0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4698</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.4620 -70.3098 -75.6476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0480 -0.0105 0.0324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3222 4.8300 -0.5078 -8.0480 -0.0105 0.0324</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.1377 -12.0588 0.1955 -17.0280 9.6003 0.0633 -41.2062 -6.1222 0.0551 -0.0094</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3526.0743 -450.2940 -99.1425 -52.8742 -0.1292 -32.6461 0.1110 0.3492 0.0472 -677.6372 -614.7034 -101.7694 0.0891 0.0871 -2.5018</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="4.461608"
                                 y3="0.26568"
                                 z3="0.005978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.300531"
                                 y3="-1.466109"
                                 z3="-0.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.304097"
                                 y3="-0.12291"
                                 z3="-0.001441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.691619"
                                 y3="0.942422"
                                 z3="-0.002058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.799799"
                                 y3="-0.303363"
                                 z3="-0.003864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.31751"
                                 y3="1.154832"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.517139"
                                 y3="-1.282953"
                                 z3="-0.003677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.193649"
                                 y3="0.61199"
                                 z3="-0.00608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.723068"
                                 y3="1.276165"
                                 z3="0.00537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.921397"
                                 y3="-1.180507"
                                 z3="-0.001539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.508848"
                                 y3="0.104318"
                                 z3="0.002982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.431426"
                                 y3="1.556961"
                                 z3="0.884603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.427781"
                                 y3="1.563052"
                                 z3="-0.883216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.286182"
                                 y3="2.067981"
                                 z3="0.004959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.027412"
                                 y3="-2.262452"
                                 z3="-0.007081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.466675"
                                 y3="0.011935"
                                 z3="0.878482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.794615"
                                 y3="1.538948"
                                 z3="-0.004309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.463261"
                                 y3="0.017669"
                                 z3="-0.895584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.197404"
                                 y3="2.261473"
                                 z3="0.008935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.547048"
                                 y3="-2.077531"
                                 z3="-0.003328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Br 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.980382 0.000000 4.781526 2.406231 0.000000 7.185172 2.440079 2.614420 0.000000 6.287219 1.265983 1.506551 1.532099 0.000000 4.238413 3.704530 1.420929 3.016621 2.570871 0.000000 4.237592 2.823617 1.421314 3.904923 2.515511 2.445954 0.000000 8.662190 2.811120 3.958373 1.537952 2.562888 4.543712 5.077631 0.000000 2.919020 4.869244 2.463099 4.427291 3.860776 1.410787 2.829034 5.953890 0.000000 2.923043 4.231579 2.464008 5.078065 3.823178 2.833069 1.407992 6.372351 2.464675 0.000000 1.959417 5.059292 2.822111 5.267571 4.327897 2.430132 2.427235 6.721702 1.410915 1.412761 0.000000 7.067765 3.154086 2.851767 1.109742 2.156185 2.914688 4.189056 2.188999 4.255787 5.217859 5.224341 0.000000 7.066648 3.156344 2.851321 1.109608 2.156647 2.913559 4.188781 2.189104 4.254579 5.217262 5.223367 1.767833 0.000000 5.078366 4.067862 2.190973 2.655759 2.813252 1.094664 3.445890 4.169931 2.159643 3.927610 3.415870 2.374234 2.372816 0.000000 5.104284 2.460383 2.165080 4.202901 2.678944 3.429590 1.095109 5.106836 3.923929 2.181242 3.429173 4.629137 4.629262 4.341790 0.000000 8.974401 2.767328 4.256701 2.189059 2.826689 4.996091 5.224302 1.103204 6.377579 6.557730 7.030857 2.555265 3.109120 4.739924 5.114086 0.000000 9.343392 3.905231 4.788166 2.185965 3.516111 5.126542 6.014803 1.104723 6.522986 7.245707 7.443037 2.524907 2.524869 4.539376 6.140244 1.794055 0.000000 8.973717 2.769723 4.256513 2.189126 2.827057 4.995652 5.224126 1.103234 6.377005 6.557347 7.030308 3.109154 2.555688 4.739488 5.114150 1.774079 1.794006 0.000000 3.018247 5.841788 3.455849 5.063848 4.749335 2.181442 3.922551 6.600498 1.093544 3.453044 2.179530 4.763318 4.761939 2.491115 5.017472 7.087064 7.029264 7.086414 0.000000 3.025932 4.885986 3.456816 6.046797 4.694971 3.926710 2.179882 7.257446 3.453447 1.093661 2.182193 6.227613 6.227116 5.021208 2.526415 7.371280 8.184066 7.370917 4.353086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2611416 0.2684107 0.2487707</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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3486 NPrTT= 17448 LenC2= 3338 LenP2D= 11811.</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= 129 RedAO= T EigKep= 8.32D-04 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20.</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">-436.157768633110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-435.610969793775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546798839335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.115261943204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504292149429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.323919883690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208657940486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.364382460322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040462576632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.385279837731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020897377409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386661879216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001382041485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386754581294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092702078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386765357090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010775796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386766791007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001433918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767048340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767054140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767056672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767056966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767056994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.386767057002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-436.386767057</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.259649519153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.076554196274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.811955360014e+02</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=36327059.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70319 IEndB=       70319 NGot=  4160749568 MDV=  4125520945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4125520945 LenY=  4125503863</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=   8385 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">2.22069349e-01 9.45971162e-01 1.03124050e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024735264 0.002718803 -0.000036600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009119634 -0.035096157 -0.000054239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004747850 0.001922214 -0.000053252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230383 -0.004634502 -0.000588142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023174517 0.023931269 0.000180624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009980932 0.011919497 0.000082807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009197216 -0.011472638 -0.000019756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844715 -0.003310444 0.000328552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003324003 0.014622485 0.000055748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003861760 -0.014966476 -0.000021534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008978363 0.000103669 -0.000018825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554469 0.007772405 0.003522687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005718979 0.007830976 -0.003145471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005576453 0.002226867 -0.000008669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006272829 -0.002571837 0.000007907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196406 -0.004031873 0.003185936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003487264 0.006257705 -0.000011556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120206 -0.004006028 -0.003401420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003876088 0.003837221 0.000004969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004499908 -0.003053156 -0.000009769</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035096157</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008741920</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">-436.395496802198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395538106195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041303997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395529076838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009029357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395540650798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011573959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541158368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000507570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541190065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541201297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541202266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541202312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541202312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395541202311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-436.395541202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.253181161064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.058767754026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.726863864865e+02</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=36327059.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70319 IEndB=       70319 NGot=  4160749568 MDV=  4125520945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4125520945 LenY=  4125503863</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=   8385 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="129">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="129">O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="129">-18.760777 -9.996225 -9.981699 -9.938225 -9.937575 -9.936264 -9.935698 -9.930651 -9.915281 -9.888179 -0.955582 -0.816298 -0.765288 -0.717878 -0.704511 -0.689173 -0.604320 -0.577831 -0.557921 -0.507812 -0.462998 -0.439208 -0.424900 -0.421376 -0.412633 -0.402711 -0.373327 -0.366989 -0.346930 -0.337706 -0.333219 -0.327379 -0.315791 -0.306329 -0.286662 -0.265987 -0.254799 -0.233821 -0.210133 -0.105580 -0.064414 -0.057029 -0.022417 0.037637 0.047293 0.051829 0.080106 0.081329 0.087618 0.103228 0.138153 0.142434 0.151498 0.156895 0.157421 0.170647 0.180347 0.186954 0.189676 0.193707 0.213924 0.240689 0.263574 0.263982 0.267774 0.281113 0.296557 0.302474 0.311528 0.312752 0.326835 0.337962 0.342045 0.347544 0.359969 0.381217 0.384138 0.384813 0.403198 0.406620 0.410438 0.418718 0.445466 0.449238 0.470151 0.471325 0.480657 0.484016 0.529119 0.574435 0.590472 0.610609 0.618043 0.654978 0.689734 0.726433 0.760731 0.768490 0.811046 0.874522 0.894225 0.899319 0.933500 0.947845 0.955583 0.986556 1.034648 1.065364 1.082305 1.087533 1.116214 1.138439 1.179067 1.269665 1.299055 1.386973 1.433982 1.656307 7.493272 22.271388 22.472035 22.542320 22.553026 22.578007 22.649122 22.657710 22.680580 22.753443 41.535355</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="129">29.117106 15.956170 15.957387 15.954327 15.954543 15.953771 15.954708 15.954382 15.956217 15.957317 2.618252 1.373313 0.969267 1.422703 1.626224 1.440610 1.493024 1.497454 1.474892 1.301831 1.339035 1.373021 1.366106 0.947953 1.244073 1.187429 1.920112 0.974388 1.262827 1.310305 1.262901 1.455611 1.428530 1.186710 1.054973 0.760513 1.147439 1.170864 2.332769 1.738933 1.395248 1.439049 1.724103 0.296760 0.277613 0.364900 1.134113 1.058045 1.725962 1.209077 1.163277 1.264144 1.292335 1.422964 1.244394 1.115222 1.104792 0.964409 1.197272 1.119833 1.341960 1.451209 1.285825 1.990155 1.391167 1.449742 1.245950 1.220417 1.393917 1.339450 1.904992 1.596680 1.304071 1.487268 1.545195 1.912080 1.739252 1.508146 2.577748 1.892040 1.489421 1.891743 1.140240 2.071374 2.544242 1.279619 1.528908 2.615765 2.230274 2.498797 3.361515 2.240826 2.265582 2.131450 2.073926 2.273558 2.012323 2.648459 2.278100 2.832107 2.982600 2.862755 3.033167 2.947845 3.013511 3.024942 3.069305 2.463743 2.629851 2.716432 2.706743 2.793185 2.587895 2.633482 2.677132 2.766622 2.901277 5.148318 3.365403 57.406848 57.407983 57.407576 57.408454 57.399257 57.385997 57.383235 57.396936 57.381073 105.844724</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.253181161064D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT421.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T23:53:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.048464 -0.207557 0.339056 -0.491013 0.113156 -0.333675 -0.360919 -0.691977 -0.198512 -0.177507 -0.238052 0.231366 0.230166 0.264036 0.287119 0.231644 0.212077 0.231103 0.254212 0.256813</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="34">-9.93626 -9.93570 -9.93065 -9.91528 -9.88818 -0.95558 -0.81630 -0.76529 -0.71788 -0.70451 -0.68917 -0.60432 -0.57783 -0.55792 -0.50781 -0.46300 -0.43921 -0.42490 -0.42138 -0.41263 -0.40271 -0.37333 -0.36699 -0.34693 -0.33771 -0.33322 -0.32738 -0.31579 -0.30633 -0.28666 -0.26599 -0.25480 -0.23382 -0.21013</array>
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                           <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">3   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">4   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">5   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">6   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="129">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="129">1.21478 0.78530 0.93090 1.37448 1.35289 0.17132 0.53598 0.55219 0.00786 0.02688 0.01934 1.13255 0.85914 0.97697 0.86871 1.30586 1.10689 0.94939 0.41466 0.25005 0.35599 1.17438 0.81388 0.75405 0.47173 0.90329 0.91671 0.78190 -0.08624 -0.26374 0.23334 1.17425 0.81418 0.72447 0.64229 0.87874 0.88728 0.91640 0.08697 0.16913 0.18949 1.17466 0.81378 0.79254 0.35893 0.91814 0.87584 0.65539 0.03275 0.06150 0.18171 1.17440 0.81399 0.75426 0.57054 0.92320 0.93889 0.74451 0.04982 0.12484 0.24108 1.17441 0.81400 0.75756 0.55586 0.91913 0.95659 0.72512 0.06038 0.16328 0.21210 1.17423 0.81436 0.72348 0.69630 0.84936 0.92529 0.93454 0.13144 0.19189 0.24146 1.17438 0.81406 0.75428 0.52660 0.91471 0.93308 0.76948 -0.02969 0.11455 0.22291 1.17439 0.81407 0.75522 0.53029 0.92715 0.92297 0.76567 0.00116 0.07302 0.22426 1.17457 0.81398 0.75347 0.65884 0.76111 0.95056 0.80057 -0.01576 0.04209 0.26744 0.50771 0.25963 0.50778 0.25958 0.51646 0.23234 0.50791 0.20750 0.50868 0.25960 0.51057 0.27884 0.50869 0.25974 0.51195 0.23404 0.51157 0.23181</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.028053 -0.220201 0.300708 -0.483206 0.134756 -0.335508 -0.338430 -0.682352 -0.194367 -0.188202 -0.206862 0.232665 0.232633 0.251197 0.284597 0.231716 0.210590 0.231579 0.254008 0.256625</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.56841726e-02 1.00086417e+00 1.46669893e-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">-0.0399 2.5439 0.0037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.4927 -70.3260 -76.3694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0973 -0.0180 0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0967 5.0701 -0.9733 -8.0973 -0.0180 0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.9798 -9.1868 -0.0659 -19.1187 10.3400 0.0277 -43.7953 -5.7084 0.0165 0.0767</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3687.4004 -456.5055 -100.7895 -49.9732 -2.4251 -27.4327 -0.3418 -2.4320 -0.5011 -702.9807 -646.3299 -103.4777 -0.1549 -0.8544 -0.3763</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">-436.3955412</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.427E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.35E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0458144,3.7694652,-0.7236509,-6.0201198,-0.0133723,0.0105608</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Br1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0156842 1.0008642 0.0014667</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.46160755"
                        y3="0.26567973"
                        z3="0.00597789">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000158282 0.000009122 0.000001033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000064215 0.000296713 -0.000073950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000445394 0.000204680 -0.000045267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000124378 -0.000203507 0.000007203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000086816 -0.000237771 0.000173883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000587442 -0.000112301 -0.000013738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000171026 -0.000181022 -0.000000626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000087733 0.000145382 -0.000013177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000216370 0.000021305 0.000005236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047570 0.000002740 0.000003752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000146064 0.000025947 -0.000002358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000055114 0.000028127 -0.000024839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000046497 0.000049123 -0.000024666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000055514 -0.000012555 -0.000001866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018961 0.000062673 -0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000075391 0.000007157 -0.000024752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000076513 -0.000123412 0.000003700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000070888 0.000014072 0.000030595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018234 -0.000049731 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000466 0.000053258 0.000000288</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.30053061"
                        y3="-1.46610916"
                        z3="-0.00543436"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.30409665"
                        y3="-0.12290971"
                        z3="-0.00144106"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69161878"
                        y3="0.94242207"
                        z3="-0.00205787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79979921"
                        y3="-0.30336345"
                        z3="-0.00386357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.31751008"
                        y3="1.15483152"
                        z3="0.00310038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5171389"
                        y3="-1.28295277"
                        z3="-0.00367662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19364885"
                        y3="0.61199024"
                        z3="-0.00608004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7230683"
                        y3="1.27616538"
                        z3="0.0053699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92139719"
                        y3="-1.18050698"
                        z3="-0.00153916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50884825"
                        y3="0.10431798"
                        z3="0.0029823"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.43142623"
                        y3="1.55696134"
                        z3="0.88460349"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.42778109"
                        y3="1.56305198"
                        z3="-0.88321569"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.28618217"
                        y3="2.06798073"
                        z3="0.00495929"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.02741211"
                        y3="-2.26245249"
                        z3="-0.00708142"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.46667453"
                        y3="0.01193549"
                        z3="0.87848218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.79461547"
                        y3="1.53894762"
                        z3="-0.004309"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.46326064"
                        y3="0.0176687"
                        z3="-0.89558392"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19740389"
                        y3="2.26147296"
                        z3="0.00893515"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.54704797"
                        y3="-2.07753118"
                        z3="-0.00332788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9BrO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.46161"
                        y3="0.26568"
                        z3="0.00598"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.30053"
                        y3="-1.46611"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3041"
                        y3="-0.12291"
                        z3="-0.00144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69162"
                        y3="0.94242"
                        z3="-0.00206"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7998"
                        y3="-0.30336"
                        z3="-0.00386"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.31751"
                        y3="1.15483"
                        z3="0.0031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51714"
                        y3="-1.28295"
                        z3="-0.00368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19365"
                        y3="0.61199"
                        z3="-0.00608"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72307"
                        y3="1.27617"
                        z3="0.00537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9214"
                        y3="-1.18051"
                        z3="-0.00154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50885"
                        y3="0.10432"
                        z3="0.00298"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.43143"
                        y3="1.55696"
                        z3="0.8846"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.42778"
                        y3="1.56305"
                        z3="-0.88322"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.28618"
                        y3="2.06798"
                        z3="0.00496"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.02741"
                        y3="-2.26245"
                        z3="-0.00708"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.46668"
                        y3="0.01194"
                        z3="0.87848"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.79462"
                        y3="1.53895"
                        z3="-0.00431"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.46326"
                        y3="0.01767"
                        z3="-0.89558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1974"
                        y3="2.26147"
                        z3="0.00894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.54705"
                        y3="-2.07753"
                        z3="-0.00333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Br 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</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/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/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-11124.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=000066312-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000066312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000621 0.000137 0.004830 0.001882</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.581357e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">524.3677009493</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">295</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.461608"
                                 y3="0.26568"
                                 z3="0.005978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.300531"
                                 y3="-1.466109"
                                 z3="-0.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.304097"
                                 y3="-0.12291"
                                 z3="-0.001441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.691619"
                                 y3="0.942422"
                                 z3="-0.002058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.799799"
                                 y3="-0.303363"
                                 z3="-0.003864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.31751"
                                 y3="1.154832"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.517139"
                                 y3="-1.282953"
                                 z3="-0.003677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.193649"
                                 y3="0.61199"
                                 z3="-0.00608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.723068"
                                 y3="1.276165"
                                 z3="0.00537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.921397"
                                 y3="-1.180507"
                                 z3="-0.001539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.508848"
                                 y3="0.104318"
                                 z3="0.002982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.431426"
                                 y3="1.556961"
                                 z3="0.884603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.427781"
                                 y3="1.563052"
                                 z3="-0.883216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.286182"
                                 y3="2.067981"
                                 z3="0.004959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.027412"
                                 y3="-2.262452"
                                 z3="-0.007081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.466675"
                                 y3="0.011935"
                                 z3="0.878482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.794615"
                                 y3="1.538948"
                                 z3="-0.004309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.463261"
                                 y3="0.017669"
                                 z3="-0.895584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.197404"
                                 y3="2.261473"
                                 z3="0.008935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.547048"
                                 y3="-2.077531"
                                 z3="-0.003328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Br 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.980383 0.000000 4.781527 2.406231 0.000000 7.185172 2.440078 2.614420 0.000000 6.287219 1.265983 1.506550 1.532099 0.000000 4.238413 3.704530 1.420929 3.016621 2.570871 0.000000 4.237593 2.823617 1.421314 3.904923 2.515512 2.445954 0.000000 8.662191 2.811119 3.958373 1.537952 2.562888 4.543712 5.077631 0.000000 2.919021 4.869244 2.463099 4.427290 3.860775 1.410787 2.829034 5.953889 0.000000 2.923044 4.231579 2.464008 5.078065 3.823178 2.833070 1.407992 6.372351 2.464674 0.000000 1.959418 5.059292 2.822111 5.267571 4.327897 2.430132 2.427235 6.721702 1.410915 1.412761 0.000000 7.067765 3.154085 2.851766 1.109742 2.156185 2.914688 4.189056 2.188999 4.255786 5.217858 5.224341 0.000000 7.066648 3.156344 2.851321 1.109609 2.156647 2.913558 4.188781 2.189104 4.254578 5.217262 5.223367 1.767833 0.000000 5.078366 4.067862 2.190974 2.655760 2.813252 1.094664 3.445890 4.169932 2.159643 3.927610 3.415870 2.374234 2.372816 0.000000 5.104284 2.460383 2.165080 4.202900 2.678944 3.429590 1.095108 5.106836 3.923928 2.181242 3.429173 4.629136 4.629262 4.341790 0.000000 8.974402 2.767327 4.256701 2.189059 2.826690 4.996092 5.224303 1.103204 6.377580 6.557730 7.030857 2.555265 3.109121 4.739925 5.114086 0.000000 9.343392 3.905230 4.788166 2.185964 3.516110 5.126541 6.014803 1.104724 6.522986 7.245706 7.443036 2.524906 2.524869 4.539375 6.140244 1.794055 0.000000 8.973718 2.769723 4.256513 2.189126 2.827058 4.995653 5.224127 1.103234 6.377005 6.557347 7.030308 3.109154 2.555688 4.739488 5.114150 1.774079 1.794006 0.000000 3.018248 5.841789 3.455850 5.063849 4.749335 2.181442 3.922551 6.600498 1.093544 3.453044 2.179530 4.763318 4.761939 2.491115 5.017471 7.087064 7.029264 7.086414 0.000000 3.025932 4.885986 3.456816 6.046797 4.694971 3.926710 2.179882 7.257446 3.453447 1.093661 2.182193 6.227612 6.227116 5.021208 2.526416 7.371280 8.184066 7.370917 4.353086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9BrO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.410843"
                                 y3="-0.118748"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.379689"
                                 y3="1.498166"
                                 z3="-0.001832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.36077"
                                 y3="0.189003"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.729889"
                                 y3="-0.916651"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.859317"
                                 y3="0.344076"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.717587"
                                 y3="-1.078024"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.559319"
                                 y3="1.362805"
                                 z3="0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.237308"
                                 y3="-0.611723"
                                 z3="0.001224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.689828"
                                 y3="-1.175514"
                                 z3="-0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.846475"
                                 y3="1.284177"
                                 z3="0.000676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.455626"
                                 y3="0.009489"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.458079"
                                 y3="-1.52879"
                                 z3="-0.884807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.456798"
                                 y3="-1.530628"
                                 z3="0.883025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.30571"
                                 y3="-2.001279"
                                 z3="-0.001037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.065584"
                                 y3="2.333865"
                                 z3="0.001062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.519232"
                                 y3="-0.018482"
                                 z3="-0.885141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.822472"
                                 y3="-1.548739"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.518196"
                                 y3="-0.019952"
                                 z3="0.888937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.180802"
                                 y3="-2.152644"
                                 z3="-0.001185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.456827"
                                 y3="2.191681"
                                 z3="0.001165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Br 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20BrO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s6;s7;s1s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2611416 0.2684106 0.2487707</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= 3486 NPrTT= 17448 LenC2= 3338 LenP2D= 11811.</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= 129 RedAO= T EigKep= 8.32D-04 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20.</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">-436.179727266355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-435.565983111768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.613744154587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.096551613554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.530568501786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.335101863951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238550250397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.373797725513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038695861562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.393856159785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020058434272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395326723573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001470563788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395506047672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179324099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395535881823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029834151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395536504282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000622458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537555305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001051024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537695530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537716070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537716854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537716910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.395537716916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-436.395537717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.253180727463e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.058767653815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.726863424022e+02</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=36327271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70531 IEndB=       70531 NGot=  4160749568 MDV=  4125520733</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4125520733 LenY=  4125503651</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=   8385 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 4160749235 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=36262871.</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= 8385 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 5.57D-15 1.59D-09 XBig12= 4.20D+02 1.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.57D-15 1.59D-09 XBig12= 1.10D+02 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.57D-15 1.59D-09 XBig12= 8.45D-01 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.57D-15 1.59D-09 XBig12= 1.10D-03 6.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.57D-15 1.59D-09 XBig12= 1.24D-07 6.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.57D-15 1.59D-09 XBig12= 1.04D-11 5.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.57D-15 1.59D-09 XBig12= 1.49D-15 4.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 291 with 63 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 117.67 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">195.517 -4.138 105.188 0.006 0.013 52.296</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.527 -29.418 227.346 0.039 0.015 79.451</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">PT444.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T23:54:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.76078 -9.99623 -9.98170 -9.93822 -9.93758 -9.93626 -9.93570 -9.93065 -9.91528 -9.88818 -0.95558 -0.81630 -0.76529 -0.71788 -0.70451 -0.68917 -0.60432 -0.57783 -0.55792 -0.50781 -0.46300 -0.43921 -0.42490 -0.42138 -0.41263 -0.40271 -0.37333 -0.36699 -0.34693 -0.33771 -0.33322 -0.32738 -0.31579 -0.30633 -0.28666 -0.26598 -0.25480 -0.23382 -0.21013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.10558 -0.06441 -0.05703 -0.02242 0.03763 0.04730 0.05183 0.08010 0.08133 0.08762 0.10323 0.13815 0.14243 0.15150 0.15689 0.15742 0.17065 0.18035 0.18695 0.18968 0.19371 0.21392 0.24069 0.26357 0.26398 0.26777 0.28111 0.29656 0.30247 0.31152 0.31275 0.32683 0.33796 0.34205 0.34754 0.35996 0.38121 0.38413 0.38481 0.40319 0.40661 0.41044 0.41871 0.44546 0.44923 0.47014 0.47132 0.48065 0.48400 0.52910 0.57443 0.59047 0.61060 0.61804 0.65498 0.68973 0.72643 0.76072 0.76849 0.81105 0.87452 0.89423 0.89932 0.93350 0.94785 0.95558 0.98656 1.03464 1.06536 1.08231 1.08753 1.11621 1.13845 1.17907 1.26967 1.29906 1.38697 1.43398 1.65631 7.49328 22.27139 22.47203 22.54232 22.55303 22.57801 22.64912 22.65771 22.68058 22.75344 41.53535</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.028068 -0.220184 0.300692 -0.483202 0.134704 -0.335491 -0.338394 -0.682362 -0.194369 -0.188210 -0.206869 0.232669 0.232637 0.251188 0.284589 0.231723 0.210592 0.231586 0.254008 0.256625</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Br O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.028068 -0.220184 0.300692 -0.017896 0.134704 -0.084302 -0.053805 -0.008461 0.059639 0.068415 -0.206869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.32149662e-03 -1.00099960e+00 9.07319140e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95516741e+02 -4.13753952e+00 1.05188454e+02 6.16454126e-03 1.27745614e-02 5.22958516e+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">-3.1888 -0.0005 0.0001 0.0006 5.7528 18.0215 44.8148 70.4654 85.4538</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">44.7937 70.4438 85.4369 116.6072 175.0570 219.0554 235.4345 244.1812 303.6811 404.8491 405.0544 455.6884 480.6491 563.4892 620.7930 654.9226 716.9087 741.8910 794.9774 836.3844 856.3346 946.2915 966.5380 996.2221 997.3372 1018.9480 1059.2862 1070.3833 1091.3979 1111.9095 1186.9282 1222.7144 1247.7958 1294.5325 1334.9006 1367.7618 1393.8945 1396.7103 1436.1110 1467.8153 1469.9381 1476.6977 1560.3719 1586.2294 1604.8949 2967.7964 2998.5320 3013.8939 3094.7117 3103.1587 3149.7415 3151.7828 3171.4378 3175.0593</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">3.7291 3.5986 2.3393 4.8877 1.2958 9.5288 4.7372 4.4471 4.5477 5.2553 2.8743 3.2216 6.6199 2.2070 7.0877 4.7860 3.3805 4.5612 1.3856 1.3055 1.4355 4.4753 1.3546 4.3966 1.3504 1.5830 2.6274 1.6636 2.7293 1.3766 1.1377 2.6884 1.1819 1.2640 2.0013 5.1078 3.3552 1.2709 1.1083 1.0388 2.2653 1.0580 7.5536 6.4242 7.9391 1.0601 1.0363 1.0980 1.1003 1.0999 1.0881 1.0889 1.0962 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0044 0.0105 0.0101 0.0392 0.0234 0.2694 0.1547 0.1562 0.2471 0.5075 0.2779 0.3941 0.9011 0.4129 1.6093 1.2095 1.0237 1.4791 0.5159 0.5381 0.6202 2.3611 0.7456 2.5709 0.7914 0.9683 1.7370 1.1230 1.9155 1.0027 0.9444 2.3681 1.0842 1.2480 2.1011 5.6300 3.8408 1.4607 1.3467 1.3187 2.8838 1.3593 10.8357 9.5236 12.0480 5.5015 5.4899 5.8764 6.2085 6.2404 6.3603 6.3731 6.4959 6.5172</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.1111 3.9742 0.0019 1.2776 0.8870 1.5817 2.3698 0.0718 10.0073 2.6343 0.0552 13.0444 16.6634 10.8861 1.3363 1.9824 0.2033 12.2091 59.2645 1.4206 24.7238 86.3710 0.0018 44.3386 0.6395 8.9766 47.5634 1.9023 1.7037 11.9498 25.0725 142.7711 0.2974 0.4965 59.5269 18.2391 29.9700 20.2005 21.2337 12.1242 18.7965 14.5372 80.4741 142.7401 41.3777 36.0997 30.0829 10.1054 26.5239 30.0287 5.0551 0.4356 8.5472 1.4230</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 -0.05 -0.17 0.06 -0.07 0.16 -0.06 -0.07 0.00 0.00 -0.30 0.00 0.00 0.05 -0.16 0.09 0.43 0.00 0.00 0.33 0.16 -0.09 0.43 0.00 0.00 -0.25 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 -0.07 -0.07 0.20 -0.31 0.07 -0.20 -0.31 0.00 0.00 0.10 0.00 0.00 -0.27 -0.07 0.27 0.25 0.00 0.00 -0.19 0.07 -0.27 0.25 0.00 0.00 0.13 0.00 0.00 -0.32 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.09 0.11 -0.19 0.34 -0.11 0.19 0.34 0.00 0.00 -0.13 0.00 0.00 -0.04 0.08 -0.34 -0.33 0.00 0.00 0.22 -0.08 0.34 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               <property>
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   </module>
</module>
