<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185695</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.11141"
                        y3="-1.21092"
                        z3="-0.00157"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="3.06954"
                        y3="1.22969"
                        z3="0.00172"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="2.52118"
                        y3="-2.10818"
                        z3="-0.00073"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.40422"
                        y3="2.66484"
                        z3="-0.00366"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.45181"
                        y3="-2.62732"
                        z3="0.00199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.19065"
                        y3="0.89425"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38407"
                        y3="-0.43339"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21219"
                        y3="1.47698"
                        z3="-0.00113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.33952"
                        y3="0.47606"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.27162"
                        y3="-1.43985"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12197"
                        y3="-0.84334"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25195"
                        y3="1.92971"
                        z3="0.00083"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.16228"
                        y3="2.59093"
                        z3="-0.87977"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.16228"
                        y3="2.58935"
                        z3="0.88258"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.27754"
                        y3="1.53289"
                        z3="0.00049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Br 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.7856999999999</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/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/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-8946.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=000185695.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185695</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 79 16 16 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 3 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 6 6 6 7 8 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">7 9 11 8 10 7 8 12 10 9 11 11 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8943 1.887 1.8862 1.2033 1.2011 1.3417 1.5191 1.4827 1.5002 1.5075 1.3372 1.5159 1.1049 1.1048 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">7 7 8 1 1 6 4 4 6 2 2 8 5 5 7 3 3 9 6 6 6 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">120.8465 126.0051 113.1484 122.5228 113.6298 123.8474 121.7407 122.4178 115.8415 114.8604 122.9017 122.2379 123.5077 121.8018 114.6905 122.7498 114.7141 122.5361 111.0627 111.057 114.5533 105.7949 106.9425 106.9412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 6 6 2 2 8 8 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">1 10 1 10 4 9 4 9 13 14 15 13 14 15 5 11 5 11 2 11 2 11 3 10 3 10 3 9 3 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-179.9088 0.1063 0.0611 -179.9237 179.841 -0.1227 -0.1326 179.9037 -121.3209 121.2386 -0.0381 58.651 -58.7895 179.9338 -0.0943 179.9398 179.8917 -0.0742 0.1332 -179.8415 -179.9034 0.1219 -0.0592 179.9258 179.9134 -0.1016 0.09 -179.8962 -179.9435 0.0704</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2850 NPrTT= 13911 LenC2= 2778 LenP2D= 10091.</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= 2.73D-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 79</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="39">0.00590 0.00623 0.00660 0.00994 0.01336 0.01445 0.01672 0.01879 0.02118 0.02194 0.07239 0.07621 0.15616 0.16000 0.16017 0.18170 0.18651 0.18935 0.20590 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25311 0.27558 0.29864 0.30862 0.31190 0.32142 0.33149 0.33152 0.33828 0.34375 0.53995 0.61056 0.77913 1.03883</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.29468164D-05 EMin= 5.90414189D-03</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">0.00208946 0.00000605 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000727 0.00000475 0.00000475</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="69">3.67688 3.64398 3.64222 2.38869 2.37946 2.59263 2.84951 2.84548 2.83872 2.84053 2.59156 2.85252 2.08832 2.08836 2.07638 2.07476 2.20266 2.00576 2.13633 1.98825 2.15861 2.09120 2.12052 2.07146 2.01223 2.15759 2.11336 2.13620 2.11765 2.02933 2.15760 2.00675 2.11884 1.91999 1.91992 1.95112 1.84817 1.91096 1.91085 3.14126 -0.00054 -0.00008 3.14131 3.14126 0.00013 -0.00056 3.14150 -2.12798 2.12583 -0.00098 1.01386 -1.01552 3.14086 -0.00156 -3.14096 3.14022 0.00082 0.00058 -3.14118 -3.14148 -0.00005 -0.00007 -3.14140 -3.14148 0.00037 0.00168 -3.14015 3.14111 -0.00072</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="69">-0.00052 -0.00033 -0.00032 0.00004 -0.00050 -0.00035 0.00005 -0.00037 0.00010 0.00009 0.00010 0.00012 0.00000 0.00000 0.00010 0.00019 -0.00035 0.00017 -0.00022 0.00054 -0.00032 -0.00004 -0.00009 0.00012 0.00043 -0.00026 -0.00017 -0.00032 -0.00002 0.00034 -0.00030 0.00046 -0.00016 0.00010 0.00012 0.00030 -0.00007 -0.00023 -0.00024 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00006 -0.00004 0.00005 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="69">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="69">-0.00268 -0.00174 -0.00167 0.00044 -0.00015 -0.00044 -0.00023 -0.00095 0.00003 -0.00004 0.00046 0.00001 -0.00002 -0.00003 0.00022 0.00045 -0.00121 0.00076 -0.00072 0.00218 -0.00146 -0.00032 -0.00049 0.00081 0.00160 -0.00091 -0.00069 -0.00138 -0.00020 0.00160 -0.00103 0.00174 -0.00071 0.00056 0.00069 0.00170 -0.00026 -0.00142 -0.00141 0.00094 0.00182 0.00025 0.00113 0.00185 0.00119 0.00246 0.00180 0.00052 0.00010 0.00026 -0.00014 -0.00056 -0.00040 0.00811 -0.00381 0.00730 -0.00462 -0.00246 -0.00184 -0.00180 -0.00118 0.00000 -0.00115 -0.00067 -0.00182 -0.00828 -0.00723 0.00350 0.00455</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="69">-0.00268 -0.00175 -0.00168 0.00044 -0.00015 -0.00044 -0.00024 -0.00095 0.00003 -0.00005 0.00046 0.00000 -0.00002 -0.00003 0.00022 0.00044 -0.00120 0.00076 -0.00072 0.00218 -0.00145 -0.00032 -0.00049 0.00081 0.00160 -0.00091 -0.00069 -0.00140 -0.00022 0.00159 -0.00103 0.00174 -0.00070 0.00056 0.00069 0.00170 -0.00026 -0.00142 -0.00141 0.00094 0.00182 0.00025 0.00113 0.00185 0.00119 0.00246 0.00180 0.00052 0.00010 0.00026 -0.00014 -0.00056 -0.00040 0.00811 -0.00381 0.00729 -0.00462 -0.00246 -0.00184 -0.00180 -0.00118 0.00000 -0.00114 -0.00067 -0.00182 -0.00828 -0.00723 0.00351 0.00456</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="69">3.67420 3.64223 3.64054 2.38913 2.37931 2.59218 2.84927 2.84453 2.83875 2.84049 2.59202 2.85253 2.08830 2.08833 2.07660 2.07521 2.20146 2.00652 2.13560 1.99042 2.15716 2.09088 2.12004 2.07227 2.01383 2.15668 2.11268 2.13479 2.11743 2.03092 2.15656 2.00849 2.11814 1.92055 1.92061 1.95282 1.84791 1.90954 1.90944 -3.14099 0.00128 0.00017 -3.14074 -3.14008 0.00132 0.00190 -3.13988 -2.12746 2.12592 -0.00072 1.01372 -1.01609 3.14046 0.00655 3.13841 -3.13567 -0.00381 -0.00188 3.14017 3.13991 -0.00123 -0.00007 3.14064 3.14103 -0.00145 -0.00660 3.13581 -3.13857 0.00384</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">0.000543 0.000201 0.008329 0.002089</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">-6.473654e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 6 6 6 7 8 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">7 9 11 8 10 7 8 12 10 9 11 11 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.9457 1.9283 1.9274 1.264 1.2592 1.372 1.5079 1.5058 1.5022 1.5031 1.3714 1.5095 1.1051 1.1051 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">7 7 8 1 1 6 4 4 6 2 2 8 5 5 7 3 3 9 6 6 6 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">118.875 126.2032 114.9218 122.4025 113.9182 123.6793 119.8168 121.4971 118.6861 115.2925 123.6207 121.0868 122.395 121.3326 116.2722 123.6211 114.9783 121.4006 110.0074 110.0035 111.7908 105.8924 109.49 109.4835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 6 6 2 2 8 8 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">1 10 1 10 4 9 4 9 13 14 15 13 14 15 5 11 5 11 2 11 2 11 3 10 3 10 3 9 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-180.0191 -0.0308 -0.0046 -180.0163 -180.0189 0.0076 -0.0318 -180.0054 -121.9241 121.8009 -0.0561 58.0899 -58.1851 179.9579 -0.0892 180.0361 -180.0784 0.0469 0.0331 180.0238 180.0062 -0.0031 -0.0038 180.011 180.0063 0.0211 0.0964 180.0828 -180.0275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.111414"
                                 y3="-1.210922"
                                 z3="-0.001569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.069538"
                                 y3="1.22969"
                                 z3="0.001716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="2.521178"
                                 y3="-2.108181"
                                 z3="-0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.404218"
                                 y3="2.664835"
                                 z3="-0.003656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.45181"
                                 y3="-2.627319"
                                 z3="0.001987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.190651"
                                 y3="0.89425"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.38407"
                                 y3="-0.433393"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.212188"
                                 y3="1.476979"
                                 z3="-0.001128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.339516"
                                 y3="0.476062"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.271616"
                                 y3="-1.439854"
                                 z3="0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.121969"
                                 y3="-0.843335"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.251952"
                                 y3="1.929714"
                                 z3="0.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.162276"
                                 y3="2.590935"
                                 z3="-0.87977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.162276"
                                 y3="2.589353"
                                 z3="0.882583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.277543"
                                 y3="1.532887"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Br 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.7856999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 6.645357 0.000000 5.703610 3.382615 0.000000 5.232702 3.027144 5.221418 0.000000 3.013252 5.222682 3.017974 5.360943 0.000000 2.849751 4.273375 4.774125 2.382980 3.598241 0.000000 1.894273 4.753996 4.249221 3.577290 2.383784 1.341658 0.000000 4.274476 2.868032 4.264365 1.203280 4.157663 1.519056 2.489490 0.000000 4.759905 1.887044 2.841591 2.380236 3.583270 2.564493 2.871416 1.507549 0.000000 2.849012 4.276655 2.871648 4.159957 1.201060 2.508519 1.500173 2.956685 2.503294 0.000000 4.249312 2.844374 1.886166 3.580843 2.378946 2.892648 2.539347 2.492300 1.337212 1.515887 0.000000 3.256114 5.367335 6.251989 2.756023 4.899700 1.482750 2.517438 2.505386 3.874500 3.908416 4.367281 0.000000 4.015746 5.477397 6.692470 2.712919 5.561777 2.144009 3.244302 2.766042 4.184459 4.538349 4.832636 1.104855 0.000000 4.015554 5.476905 6.691921 2.716249 5.560109 2.143922 3.243797 2.767020 4.184141 4.537323 4.832045 1.104835 1.762354 0.000000 2.748834 6.354319 6.847083 3.851842 5.029124 2.182424 2.729743 3.490179 4.736466 4.227622 5.000214 1.099686 1.771480 1.771449 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5850856 0.2363485 0.1685205</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-10.00229 -9.99812 -9.97349 -9.91954 -1.03737 -1.03569 -0.85114 -0.82569 -0.78792 -0.76580 -0.72760 -0.67448 -0.64130 -0.57089 -0.56515 -0.52084 -0.45736 -0.45066 -0.43064 -0.42114 -0.41682 -0.40738 -0.40551 -0.39214 -0.38493 -0.36297 -0.34945 -0.32486 -0.29718 -0.29516 -0.27781 -0.26768 -0.26650 -0.26361 -0.24814 -0.24726</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.17548 -0.08358 -0.07513 -0.05872 -0.05602 -0.02141 0.02760 0.02948 0.03417 0.04270 0.04526 0.04748 0.05169 0.06125 0.06558 0.07746 0.10129 0.12410 0.13403 0.15573 0.16107 0.17222 0.20885 0.21321 0.23538 0.23781 0.25467 0.25610 0.26332 0.28964 0.31371 0.32358 0.33093 0.34391 0.35272 0.36216 0.37290 0.38199 0.38310 0.39959 0.40729 0.40968 0.41446 0.42698 0.43920 0.44659 0.44703 0.45865 0.46913 0.48942 0.51419 0.52313 0.54007 0.55472 0.59388 0.65411 0.66032 0.73230 0.73650 0.76006 0.76820 0.81779 0.85102 0.86253 0.89475 0.96072 0.98607 1.00929 1.04003 1.04391 1.05467 1.10699 1.13043 1.26545 1.62599 1.73634 6.98635 8.52609 9.10943 22.23587 22.45789 22.52901 22.54122 22.60521 22.68735 22.74591 41.49613 41.54184</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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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">5   O  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  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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>
                     </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   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="129">1.21505 0.79983 0.99752 1.31865 1.34153 0.20744 0.44405 0.51950 0.01467 0.01918 0.01514 1.21595 0.79765 0.98570 1.32706 1.33739 0.19150 0.43944 0.51497 0.01496 0.01359 0.01461 1.21612 0.79830 1.12542 1.18587 1.33791 0.29055 0.33463 0.51360 0.01809 0.00772 0.01407 1.13248 0.85912 0.98083 0.84458 1.34779 1.10534 0.94030 0.38876 0.17443 0.32577 1.13250 0.85909 0.98278 0.84724 1.35155 1.10419 0.93388 0.39782 0.16967 0.31911 1.17442 0.81381 0.76298 0.35405 0.89855 0.93457 0.74918 -0.14995 -0.23178 0.17774 1.17448 0.81373 0.73627 0.81622 0.79568 0.94238 0.82028 0.02105 0.21013 0.29382 1.17450 0.81370 0.79020 0.33034 0.91926 0.88074 0.71672 -0.06059 0.10479 0.14709 1.17449 0.81375 0.74040 0.73829 0.81170 0.93284 0.81514 -0.00816 0.05295 0.26533 1.17449 0.81376 0.79306 0.26410 0.91000 0.89011 0.72187 -0.16959 0.08675 0.12911 1.17449 0.81377 0.73976 0.75298 0.83909 0.90186 0.81657 0.03643 -0.00585 0.26376 1.17413 0.81431 0.72253 0.73352 0.90884 0.91223 0.93657 0.16932 0.17395 0.22785 0.50239 0.23584 0.50241 0.23591 0.50634 0.25136</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9648 1.3340 0.0027</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6463</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.4014 -107.0711 -94.3878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5486 0.0030 0.0265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2187 -10.4510 2.2323 -6.5486 0.0030 0.0265</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.9472 49.4668 0.0495 -20.1372 18.0685 0.0195 -19.9963 18.1527 0.0369 0.0048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2618.0704 -1734.5078 -121.8580 -19.7095 -0.1893 -99.4017 0.2252 -0.3119 -0.0201 -670.7118 -502.3822 -278.6132 0.0844 -0.0604 -14.8217</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.155698"
                                 y3="-1.249039"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.11238"
                                 y3="1.282281"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="2.549546"
                                 y3="-2.178522"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.403725"
                                 y3="2.707358"
                                 z3="-0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.461791"
                                 y3="-2.680733"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.19768"
                                 y3="0.9178"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.385593"
                                 y3="-0.44123"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.210037"
                                 y3="1.458247"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.356248"
                                 y3="0.485803"
                                 z3="-0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.261419"
                                 y3="-1.437622"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.136411"
                                 y3="-0.867857"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.279456"
                                 y3="1.965217"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.169328"
                                 y3="2.622672"
                                 z3="-0.881273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.170194"
                                 y3="2.621359"
                                 z3="0.882624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.282189"
                                 y3="1.515967"
                                 z3="-0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Br 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.7856999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 6.759909 0.000000 5.780462 3.506271 0.000000 5.321896 3.060662 5.336325 0.000000 3.050718 5.336682 3.052928 5.457164 0.000000 2.920450 4.325443 4.860958 2.401462 3.673006 0.000000 1.945721 4.816871 4.301569 3.621500 2.422557 1.371959 0.000000 4.319441 2.907672 4.324279 1.264038 4.193151 1.507896 2.480736 0.000000 4.833977 1.928309 2.919347 2.417148 3.651331 2.590207 2.894319 1.503146 0.000000 2.900416 4.333634 2.906967 4.198008 1.259157 2.534678 1.502186 2.933995 2.513247 0.000000 4.309002 2.920196 1.927380 3.649519 2.416769 2.938801 2.557833 2.503783 1.371395 1.509490 0.000000 3.331553 5.434915 6.363162 2.783925 4.988864 1.505764 2.567096 2.540590 3.925177 3.956234 4.437844 0.000000 4.091546 5.519948 6.789390 2.720935 5.640943 2.151093 3.283051 2.791733 4.215720 4.571849 4.887547 1.105091 0.000000 4.090134 5.520657 6.789248 2.722576 5.639862 2.151060 3.282382 2.792399 4.216120 4.571512 4.887487 1.105113 1.763898 0.000000 2.767899 6.398837 6.903505 3.873677 5.056376 2.168636 2.725380 3.492703 4.751456 4.224776 5.020621 1.098771 1.799659 1.799604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5561974 0.2299671 0.1628620</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= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 10056.</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= 3.06D-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= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15.</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">-458.314332621241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.198413094592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115919526649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.465090910049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266677815457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.508319267038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043228356988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.528208660930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019889393892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.534008163422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005799502492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536607923667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002599760245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536728293092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120369426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536741387210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013094118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536741936617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536742161741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536742170028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536742172220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536742172378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.536742172404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-458.536742172</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.306620517065e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.208566119666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.427151044613e+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=36326791.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70051 IEndB=       70051 NGot=   402653184 MDV=   367424829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424829 LenY=   367407747</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">-3.79589812e-01 5.24839260e-01 1.05650777e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">35 35 35 8 8 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018789261 -0.009159641 0.000006097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016814632 0.010264278 -0.000001009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012035714 -0.015033401 0.000009073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011263662 0.082428313 -0.000138608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013376908 -0.082207978 0.000083914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007931533 0.026076877 -0.000007033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006774725 -0.018131495 0.000006503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014101900 -0.086421896 0.000163015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416437 0.026830388 -0.000001725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016148912 0.078367699 -0.000100836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012675894 -0.023199582 -0.000004160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015152382 0.012409812 -0.000040059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525722 0.000964454 -0.000130769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528074 0.000976084 0.000155217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489807 -0.004163911 0.000000382</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086421896</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026704174</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">-458.550876051238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.550731175291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144875947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.550957910093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226734802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551018320989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060410896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551022819476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004498487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023715358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000895882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023896989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023905659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023906558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023906793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023906806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551023906811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-458.551023907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.299270561056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.190377159157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.341287971417e+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=36326791.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70051 IEndB=       70051 NGot=   402653184 MDV=   367424829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424829 LenY=   367407747</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>
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                     <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 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.299270561056D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT396.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T11:54:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br Br O O C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.107435 0.147179 0.157716 -0.099400 -0.097813 0.516436 -0.624040 0.183244 -0.336721 0.386333 -0.332847 -0.773255 0.261763 0.261672 0.242298</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </module>
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                     <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>
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                               dictRef="x:label"
                               size="129">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
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                                rows="129">1.21677 0.79393 0.98690 1.31373 1.34247 0.21561 0.45014 0.52673 0.01419 0.01903 0.01529 1.21749 0.79393 0.97923 1.31902 1.33915 0.20052 0.44014 0.51829 0.01465 0.01395 0.01452 1.21764 0.79442 1.12539 1.17174 1.33960 0.30067 0.33505 0.51737 0.01780 0.00816 0.01401 1.13259 0.85904 0.98415 0.87335 1.35220 1.06421 0.92904 0.41035 0.20096 0.33793 1.13261 0.85900 0.98656 0.87466 1.35318 1.06532 0.92362 0.41394 0.19490 0.32988 1.17447 0.81384 0.76340 0.38948 0.89201 0.92301 0.74034 -0.14760 -0.20348 0.18642 1.17456 0.81377 0.73765 0.81492 0.77920 0.92530 0.80916 0.04148 0.19231 0.28704 1.17457 0.81375 0.78874 0.36965 0.91186 0.86355 0.71017 -0.08655 0.08680 0.16593 1.17455 0.81381 0.74054 0.74999 0.80109 0.91479 0.80483 -0.00242 0.06981 0.26272 1.17457 0.81382 0.79154 0.30470 0.89991 0.87396 0.71416 -0.20169 0.06718 0.14895 1.17455 0.81383 0.74014 0.76358 0.82804 0.88380 0.80713 0.03164 0.02302 0.26264 1.17416 0.81431 0.72440 0.73171 0.89962 0.90595 0.93838 0.16416 0.16971 0.22308 0.50182 0.23615 0.50182 0.23619 0.50649 0.25606</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br Br O O C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.105204 0.149116 0.158153 -0.143813 -0.133673 0.468103 -0.575399 0.201518 -0.329718 0.412899 -0.328364 -0.745490 0.262025 0.261988 0.237452</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">-3.39154643e-01 5.22295345e-01 -3.92373589e-04</array>
                  </module>
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               <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">-0.8620 1.3275 -0.0010</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5829</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.6670 -107.8432 -94.9721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7366 0.0007 0.0078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1605 -11.0158 1.8554 -6.7366 0.0007 0.0078</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.6635 51.3218 -0.0207 -18.9549 18.4648 -0.0021 -20.3277 19.0841 -0.0152 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2668.5981 -1811.1418 -123.0232 -16.6461 0.0877 -109.9360 0.1215 0.0952 0.0802 -685.3853 -514.9607 -291.7428 0.0197 0.0379 -16.7943</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">-458.5510239</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.973E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.157E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.8105735,-8.1899889,1.3794154,-5.0084647,0.0005182,0.0057824</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H3Br3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3391546 0.5222953 -0.0003924</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.1556978"
                        y3="-1.24903949"
                        z3="0.00058327">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000387002 0.000405151 -0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000219153 -0.000307421 0.000002813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000093943 0.000372476 0.000001264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027868 0.000038837 0.000024773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045704 0.000512986 -0.000102811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038277 0.000073515 0.000027513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001015323 -0.000362328 -0.000098814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000214964 -0.000225809 -0.000083717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000501787 0.000563740 0.000033311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000232734 0.000103556 0.000286016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000302329 -0.000749110 -0.000099871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000612963 -0.000656818 0.000017004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000152041 0.000013114 -0.000009040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000159850 0.000016414 0.000004225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000201981 0.000201698 -0.000000984</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="3.11237958"
                        y3="1.28228072"
                        z3="0.00005435"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="2.54954578"
                        y3="-2.17852198"
                        z3="-0.00003559"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.40372548"
                        y3="2.70735763"
                        z3="-0.00052826"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.46179108"
                        y3="-2.68073308"
                        z3="0.00102505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.19768005"
                        y3="0.91779958"
                        z3="-0.00007497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38559272"
                        y3="-0.44123005"
                        z3="0.00002545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21003731"
                        y3="1.45824725"
                        z3="-0.00007504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35624819"
                        y3="0.48580287"
                        z3="-0.00013884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26141913"
                        y3="-1.4376217"
                        z3="-0.0005355"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.13641063"
                        y3="-0.8678569"
                        z3="-0.00013237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27945619"
                        y3="1.96521747"
                        z3="0.0001193"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.16932805"
                        y3="2.62267241"
                        z3="-0.88127257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.17019442"
                        y3="2.62135912"
                        z3="0.88262429"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.28218852"
                        y3="1.51596714"
                        z3="-0.00063858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.7856999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185695</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H3Br3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.1557"
                        y3="-1.24904"
                        z3="0.00058"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="3.11238"
                        y3="1.28228"
                        z3="0.00005"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="2.54955"
                        y3="-2.17852"
                        z3="-0.00004"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.40373"
                        y3="2.70736"
                        z3="-0.00053"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.46179"
                        y3="-2.68073"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.19768"
                        y3="0.9178"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38559"
                        y3="-0.44123"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21004"
                        y3="1.45825"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35625"
                        y3="0.4858"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26142"
                        y3="-1.43762"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.13641"
                        y3="-0.86786"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.27946"
                        y3="1.96522"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.16933"
                        y3="2.62267"
                        z3="-0.88127"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.17019"
                        y3="2.62136"
                        z3="0.88262"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.28219"
                        y3="1.51597"
                        z3="-0.00064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Br 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.7856999999999</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/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/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-9275.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=000185695-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185695</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 79 16 16 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 3 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000952 0.000318 0.005664 0.002261</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.255929e-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">567.7702631621</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">285</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.155698"
                                 y3="-1.249039"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.11238"
                                 y3="1.282281"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="2.549546"
                                 y3="-2.178522"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.403725"
                                 y3="2.707358"
                                 z3="-0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.461791"
                                 y3="-2.680733"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.19768"
                                 y3="0.9178"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.385593"
                                 y3="-0.44123"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.210037"
                                 y3="1.458247"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.356248"
                                 y3="0.485803"
                                 z3="-0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.261419"
                                 y3="-1.437622"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.136411"
                                 y3="-0.867857"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.279456"
                                 y3="1.965217"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.169328"
                                 y3="2.622672"
                                 z3="-0.881273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.170194"
                                 y3="2.621359"
                                 z3="0.882624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.282189"
                                 y3="1.515967"
                                 z3="-0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Br 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.7856999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 6.759910 0.000000 5.780463 3.506271 0.000000 5.321895 3.060663 5.336326 0.000000 3.050718 5.336682 3.052928 5.457165 0.000000 2.920450 4.325444 4.860958 2.401461 3.673006 0.000000 1.945720 4.816872 4.301570 3.621500 2.422557 1.371960 0.000000 4.319441 2.907672 4.324279 1.264039 4.193150 1.507896 2.480735 0.000000 4.833977 1.928309 2.919347 2.417148 3.651331 2.590206 2.894319 1.503146 0.000000 2.900416 4.333635 2.906967 4.198009 1.259157 2.534679 1.502187 2.933995 2.513247 0.000000 4.309002 2.920196 1.927380 3.649519 2.416769 2.938801 2.557834 2.503783 1.371395 1.509490 0.000000 3.331552 5.434915 6.363162 2.783924 4.988863 1.505763 2.567095 2.540589 3.925176 3.956234 4.437844 0.000000 4.091545 5.519948 6.789390 2.720935 5.640943 2.151092 3.283051 2.791733 4.215720 4.571849 4.887547 1.105091 0.000000 4.090134 5.520656 6.789248 2.722575 5.639861 2.151059 3.282382 2.792398 4.216119 4.571512 4.887486 1.105113 1.763898 0.000000 2.767898 6.398838 6.903505 3.873677 5.056376 2.168636 2.725380 3.492703 4.751456 4.224777 5.020622 1.098772 1.799659 1.799605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H3Br3O2</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="-3.642985"
                                 y3="-0.389101"
                                 z3="0.000457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.926205"
                                 y3="1.205302"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="1.866845"
                                 y3="-2.137107"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.453168"
                                 y3="3.00856"
                                 z3="-0.000654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.1855"
                                 y3="-2.196765"
                                 z3="0.000899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.391102"
                                 y3="1.470482"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.774348"
                                 y3="0.153137"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.080168"
                                 y3="1.800808"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.073039"
                                 y3="0.672245"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.806758"
                                 y3="-0.99592"
                                 z3="-0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.658987"
                                 y3="-0.635151"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.309335"
                                 y3="2.663868"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.104915"
                                 y3="3.298366"
                                 z3="-0.881399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.105962"
                                 y3="3.297192"
                                 z3="0.882498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.366671"
                                 y3="2.36497"
                                 z3="-0.000765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Br 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.7856999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5561973 0.2299671 0.1628620</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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 10056.</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= 3.06D-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= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15.</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">-458.326278920735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-457.686413452404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639865468331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.144984543066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.458571090662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.347154416129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202169873063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.467270786695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120116370566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.535694184714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068423398020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.548171936865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012477752150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.550657677391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002485740526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.550999803726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342126335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551049600149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049796423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551054380434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004780285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055471467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001091033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055499405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055506970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055507960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055508024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.551055508039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-458.551055508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.299268860772e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.190376875536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.341286707882e+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=36326995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70255 IEndB=       70255 NGot=   402653184 MDV=   367424625</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424625 LenY=   367407543</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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652901 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=36261567.</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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 8.78D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 2.44D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.85D+00 3.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 4.20D-03 8.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 1.55D-06 1.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 2.17D-10 1.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 3.14D-14 2.43D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 7.52D-15 2.08D-09 XBig12= 3.53D-16 5.88D-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 242 with 48 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 138.85 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">188.541 16.298 179.008 -0.014 -0.013 49.008</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.410 134.276 570.985 -0.054 -0.110 71.504</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">PT508.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T11:56:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.80736 -18.80649 -10.04824 -10.04366 -10.01599 -10.01470 -10.00920 -9.98380 -9.92393 -1.00450 -1.00127 -0.84331 -0.81637 -0.78413 -0.76392 -0.72847 -0.67695 -0.64802 -0.57198 -0.56490 -0.51371 -0.45641 -0.44181 -0.42845 -0.41849 -0.40466 -0.40411 -0.39989 -0.38597 -0.38100 -0.36559 -0.34197 -0.31817 -0.29706 -0.29334 -0.27978 -0.27305 -0.26845 -0.25896 -0.25061 -0.24821</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.18743 -0.09913 -0.08645 -0.07621 -0.06826 -0.03963 0.02682 0.02998 0.03346 0.03751 0.04171 0.04495 0.04697 0.06024 0.06498 0.07441 0.09719 0.11866 0.12990 0.14916 0.15710 0.16471 0.19810 0.20871 0.23054 0.23745 0.24799 0.25535 0.26006 0.27533 0.30574 0.31874 0.33076 0.34273 0.34813 0.35361 0.36304 0.36907 0.38438 0.38921 0.40268 0.40398 0.40652 0.42666 0.42818 0.43507 0.44763 0.44922 0.46169 0.46893 0.49250 0.50236 0.51033 0.52426 0.59620 0.64529 0.64964 0.72156 0.74866 0.75405 0.76356 0.81379 0.83852 0.85832 0.89332 0.94442 0.95521 0.99945 1.02363 1.04160 1.04469 1.09769 1.13563 1.24181 1.62855 1.72559 6.83037 8.23480 8.84167 22.22065 22.45879 22.50834 22.52918 22.59675 22.65374 22.71952 41.49387 41.53348</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br Br O O C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.105232 0.149098 0.158202 -0.143794 -0.133668 0.467902 -0.575276 0.201560 -0.329571 0.412982 -0.328641 -0.745473 0.262019 0.261982 0.237446</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br Br Br O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.105232 0.149098 0.158202 -0.143794 -0.133668 0.467902 -0.575276 0.201560 -0.329571 0.412982 -0.328641 0.015973</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.59833322e-01 5.65957130e-01 -3.92618596e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.88540728e+02 1.62983832e+01 1.79008247e+02 -1.44393223e-02 -1.32539792e-02 4.90079071e+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">-16.1831 0.0004 0.0006 0.0007 3.4559 4.3986 9.7943 42.1785 52.1604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="39">-15.6816 42.1748 52.1374 85.9654 125.4876 137.7336 174.6353 188.1754 230.5791 260.6550 296.1624 314.9759 348.2426 403.9941 436.5823 477.2717 535.3264 638.2185 669.2313 715.0683 783.2450 812.8295 837.7450 960.9922 1024.9875 1032.9107 1109.6327 1177.1369 1252.0220 1396.2910 1444.0461 1450.5607 1539.5333 1548.9658 1563.5829 1611.7852 2998.8313 3072.9060 3137.2823</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">1.1464 6.3521 9.8144 6.1968 64.1464 34.3075 7.9080 49.8367 6.7555 11.5112 7.1329 9.6194 5.2606 8.1211 9.3272 9.7139 6.9696 9.5255 6.4813 8.7054 10.2070 8.8650 6.2574 5.8266 2.4127 1.5436 5.3777 9.6189 6.6360 1.2213 1.1034 1.0439 11.9955 10.4733 12.9328 7.8158 1.0385 1.0957 1.0991</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0002 0.0067 0.0157 0.0270 0.5951 0.3835 0.1421 1.0397 0.2116 0.4608 0.3686 0.5623 0.3759 0.7809 1.0475 1.3037 1.1768 2.2860 1.7103 2.6226 3.6893 3.4508 2.5874 3.1703 1.4934 0.9703 3.9013 7.8529 6.1289 1.4029 1.3557 1.2941 16.7512 14.8053 18.6288 11.9630 5.5025 6.0959 6.3740</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.8787 0.4914 2.7248 2.4397 0.2233 0.1778 0.3546 0.0525 1.2174 0.8966 0.0056 0.8022 1.7338 0.0025 10.1765 16.2730 0.1026 103.6157 0.1123 20.2327 36.3442 2.0239 1.2543 177.9157 39.1318 3.8544 135.7642 50.0099 109.3302 51.9167 2.0158 16.3281 187.0232 144.7044 197.4201 33.1521 1.1316 4.5507 6.6156</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">35 35 35 8 8 6 6 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.39 0.31 0.29 -0.39 -0.31 0.29 0.00 0.00 -0.56 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.31 0.00 0.00 -0.22 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.10 -0.33 -0.27 -0.37 0.33 0.27 -0.37 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 -0.52 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 0.34 -0.07 0.12 0.41 0.07 -0.12 0.41 0.00 0.00 0.38 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.38 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.37 -0.04 0.15 0.47 0.04 -0.15 0.47 0.00 0.00 0.37 0.25 -0.17 0.00 0.07 0.50 0.00 -0.49 -0.45 0.00 0.10 0.05 0.00 0.08 0.14 0.00 0.10 0.08 0.00 0.13 0.09 0.00 0.10 0.05 0.00 0.16 0.05 0.00 0.11 0.14 0.00 0.13 0.05 0.00 0.09 0.07 0.00 0.07 0.07 0.00 0.07 0.07 0.00 0.09 0.04 0.00 -0.14 0.31 0.00 -0.16 0.28 0.00 0.26 -0.24 0.00 0.01 -0.26 0.00 -0.02 -0.24 0.00 0.04 -0.21 0.00 0.02 -0.19 0.00 -0.01 -0.26 0.00 0.01 -0.24 0.00 0.01 -0.26 0.00 0.08 -0.27 0.00 0.11 -0.16 0.00 0.17 -0.17 0.00 0.17 -0.17 0.00 0.09 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 -0.20 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 -0.35 0.00 0.00 -0.19 0.00 0.00 -0.36 0.00 0.00 0.19 -0.22 0.15 0.25 0.23 -0.15 0.25 0.00 0.00 0.40 0.51 0.06 0.00 -0.54 -0.13 0.00 0.07 -0.03 0.00 0.15 0.03 0.00 -0.19 0.09 0.00 0.02 0.21 0.00 0.19 0.17 0.00 -0.09 0.09 0.00 -0.27 -0.07 0.00 0.04 0.02 0.00 -0.08 -0.11 0.00 -0.03 0.18 0.00 -0.05 0.18 0.00 -0.05 0.18 0.00 -0.03 0.16 0.00 0.08 0.12 0.00 0.04 -0.03 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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                        y3="-1.437622"
                        z3="-0.000535"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.136411"
                        y3="-0.867857"
                        z3="-0.000132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.279456"
                        y3="1.965217"
                        z3="0.000119"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.169328"
                        y3="2.622672"
                        z3="-0.881273"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.170194"
                        y3="2.621359"
                        z3="0.882624"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.282189"
                        y3="1.515967"
                        z3="-0.000639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.7856999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H3Br3O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15BrBrBrO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
