<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.78866"
                        y3="0.08339"
                        z3="0.07218"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.94754"
                        y3="2.29056"
                        z3="-0.10875"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.80201"
                        y3="-2.41138"
                        z3="0.00676"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.89705"
                        y3="-2.33617"
                        z3="0.0783"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.7580"
                        y3="2.38571"
                        z3="-0.03754"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.94703"
                        y3="1.15115"
                        z3="-0.13551"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.15202"
                        y3="-1.08492"
                        z3="-0.08947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9484"
                        y3="-0.06007"
                        z3="-0.05312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25685"
                        y3="1.16262"
                        z3="-0.0633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.18689"
                        y3="-1.23959"
                        z3="-0.00439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.21796"
                        y3="-1.19527"
                        z3="0.03272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.14758"
                        y3="1.2058"
                        z3="-0.02616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.90544"
                        y3="0.0269"
                        z3="0.02239"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42921"
                        y3="-0.12051"
                        z3="-0.09204"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.94614"
                        y3="1.15217"
                        z3="-0.16277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C7HBrF4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.9713127999999</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/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/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-23323.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=000298173.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298173</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 19 19 19 19 16 16 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 1 1 1 1 0 0 0 0 0 0 0 0 0 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 7 8 8 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">13 9 10 11 12 14 15 14 9 10 14 12 11 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8847 1.3234 1.3235 1.3285 1.3285 1.3737 0.9995 1.2052 1.4047 1.4048 1.4826 1.4056 1.406 1.4023 1.4023</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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">14 9 9 10 2 2 8 3 3 8 4 4 10 5 5 9 1 1 11 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">15 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">112.2481 117.6584 121.8036 120.538 119.023 119.7493 121.2277 119.4553 119.4769 121.0678 118.9845 119.8761 121.1394 119.0883 119.9093 121.0024 121.0503 121.0453 117.9044 120.9797 109.8526 129.1677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">15 15 10 10 14 14 9 9 14 14 9 9 10 10 2 2 8 8 3 3 8 8 4 4 10 10 5 5 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">7 8 2 12 2 12 3 11 3 11 6 7 6 7 5 13 5 13 4 13 4 13 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-0.0004 179.9986 -179.9941 0.0038 0.0077 -179.9944 179.9953 -0.0041 -0.0065 179.9942 -0.0372 179.9617 179.9647 -0.0365 -0.0024 179.9966 179.9997 -0.0013 0.0001 -179.9976 179.9995 0.0018 0.0035 -179.9968 -179.9989 0.0008 -0.0024 179.9979 179.9986 -0.0011</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">77</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= 3655 NPrTT= 19392 LenC2= 3377 LenP2D= 12039.</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= 143 RedAO= T EigKep= 1.82D-04 NBF= 143</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143</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 7 out of a maximum of 77</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">0.00997 0.01685 0.02014 0.02017 0.02020 0.02024 0.02033 0.02038 0.02039 0.02048 0.02058 0.05950 0.15423 0.17563 0.20925 0.24961 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25462 0.29436 0.35473 0.37956 0.40714 0.42083 0.44212 0.45082 0.45208 0.46565 0.48186 0.49252 0.54913 0.59823 0.60007 0.61156 0.98766</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.36956141D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00028186 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="67">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 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="67">3.62532 2.61748 2.61535 2.62209 2.62388 2.63522 1.88249 2.36194 2.68829 2.69093 2.83113 2.66461 2.66155 2.66178 2.66103 1.89241 2.02499 2.17232 2.08587 2.13591 2.02241 2.12487 2.11959 2.03319 2.13040 2.07353 2.09595 2.11370 2.07123 2.09327 2.11869 2.11469 2.11478 2.05372 2.13170 1.95980 2.19169 0.00051 3.14150 -3.14139 0.00020 0.00048 -3.14111 3.14125 -0.00028 -0.00061 3.14105 -0.00062 3.14035 3.14127 -0.00094 -0.00001 -3.14150 3.14158 0.00009 0.00022 -3.14146 -3.14144 0.00006 0.00031 -3.14145 -3.14119 0.00023 -0.00037 3.14139 3.14112 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="67">0.00004 0.00000 -0.00005 0.00000 -0.00005 0.00010 0.00001 0.00018 0.00012 0.00015 0.00017 0.00005 0.00007 0.00000 0.00003 0.00006 -0.00004 0.00004 0.00000 0.00006 -0.00006 0.00000 0.00008 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="67">0.00039 -0.00016 -0.00003 0.00002 0.00004 0.00024 0.00002 0.00015 0.00000 0.00008 0.00026 0.00018 0.00016 -0.00011 -0.00012 0.00011 0.00017 0.00004 -0.00022 0.00025 -0.00008 -0.00017 0.00020 -0.00013 -0.00007 0.00001 0.00014 -0.00015 -0.00006 0.00009 -0.00004 -0.00010 -0.00015 0.00025 0.00006 -0.00011 0.00004 -0.00023 0.00025 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00022 0.00028 -0.00024 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="67">-0.00012 0.00009 -0.00006 -0.00003 -0.00012 -0.00002 -0.00002 0.00004 0.00023 0.00024 0.00019 -0.00003 0.00002 0.00008 0.00014 0.00021 -0.00021 0.00004 0.00018 -0.00003 -0.00010 0.00013 0.00012 -0.00016 0.00004 -0.00001 -0.00013 0.00014 0.00007 -0.00014 0.00006 0.00007 0.00009 -0.00016 0.00003 0.00007 -0.00010 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="67">0.00027 -0.00006 -0.00009 -0.00001 -0.00007 0.00022 0.00001 0.00019 0.00023 0.00032 0.00045 0.00015 0.00019 -0.00003 0.00002 0.00032 -0.00004 0.00008 -0.00004 0.00023 -0.00019 -0.00004 0.00032 -0.00029 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00007 0.00010 0.00009 -0.00004 -0.00006 -0.00026 0.00026 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00028 0.00026 -0.00029 0.00025 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="67">3.62558 2.61741 2.61526 2.62208 2.62381 2.63544 1.88249 2.36213 2.68852 2.69125 2.83158 2.66476 2.66174 2.66175 2.66105 1.89273 2.02495 2.17240 2.08584 2.13614 2.02222 2.12483 2.11991 2.03290 2.13038 2.07354 2.09596 2.11369 2.07125 2.09323 2.11871 2.11466 2.11471 2.05382 2.13180 1.95976 2.19163 0.00025 -3.14142 -3.14137 0.00022 0.00050 -3.14109 3.14123 -0.00029 -0.00063 3.14104 -0.00090 3.14061 3.14097 -0.00069 -0.00002 -3.14151 3.14157 0.00008 0.00022 -3.14146 -3.14144 0.00007 0.00031 -3.14145 -3.14120 0.00024 -0.00037 3.14138 3.14113 -0.00031</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">0.000184 0.000048 0.000844 0.000282</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.964492e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 7 8 8 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">13 9 10 11 12 14 15 14 9 10 14 12 11 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.9184 1.3851 1.384 1.3875 1.3885 1.3945 0.9962 1.2499 1.4226 1.424 1.4982 1.41 1.4084 1.4086 1.4082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-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 =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">14 9 9 10 2 2 8 3 3 8 4 4 10 5 5 9 1 1 11 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">15 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">108.427 116.0234 124.4648 119.5118 122.3786 115.8754 121.7459 121.4436 116.4933 122.0631 118.8046 120.0892 121.1062 118.6726 119.9355 121.3919 121.1627 121.1678 117.6695 122.1376 112.288 125.5744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">15 15 10 10 14 14 9 9 14 14 9 9 10 10 2 2 8 8 3 3 8 8 4 4 10 10 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">7 8 2 12 2 12 3 11 3 11 6 7 6 7 5 13 5 13 4 13 4 13 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">0.029 -180.0052 -179.9886 0.0115 0.0278 -179.9721 179.9803 -0.0158 -0.0352 179.9687 -0.0355 179.929 179.9814 -0.0541 -0.0006 -179.9949 179.9993 0.005 0.0123 -179.9927 -179.9913 0.0036 0.0178 -179.9919 -179.9771 0.0132 -0.0213 179.9884 179.9729</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.788656"
                                 y3="0.083387"
                                 z3="0.072184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.947542"
                                 y3="2.290564"
                                 z3="-0.108749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.802011"
                                 y3="-2.411379"
                                 z3="0.006755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.897048"
                                 y3="-2.336167"
                                 z3="0.078298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.757997"
                                 y3="2.385709"
                                 z3="-0.037539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.947034"
                                 y3="1.151148"
                                 z3="-0.135513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.152015"
                                 y3="-1.084919"
                                 z3="-0.089472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.948398"
                                 y3="-0.060069"
                                 z3="-0.053117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.256845"
                                 y3="1.162619"
                                 z3="-0.063298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.186892"
                                 y3="-1.239591"
                                 z3="-0.004394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.217957"
                                 y3="-1.195265"
                                 z3="0.032722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.147582"
                                 y3="1.2058"
                                 z3="-0.026161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.905438"
                                 y3="0.026899"
                                 z3="0.022392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.429205"
                                 y3="-0.120506"
                                 z3="-0.092044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.946135"
                                 y3="1.152169"
                                 z3="-0.162765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7HBrF4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.9713127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.228378 0.000000 5.225166 4.705612 0.000000 3.071231 5.434457 2.701054 0.000000 3.071856 2.708148 5.437615 4.725343 0.000000 6.822959 2.301511 4.160885 5.972622 4.865291 0.000000 7.040169 4.031620 2.700236 5.204499 6.013000 2.245915 0.000000 4.740882 2.351291 2.356623 3.646156 3.647828 2.338457 2.430549 0.000000 4.189174 1.323400 3.616016 4.111059 2.357160 2.691183 3.665259 1.404747 0.000000 4.190599 3.612682 1.323474 2.356294 4.114182 3.653931 2.970373 1.404826 2.403950 0.000000 2.871411 4.106142 2.357939 1.328495 3.622148 4.783420 4.373072 2.447270 2.782782 1.406038 0.000000 2.871368 2.360737 4.109255 3.621897 1.328503 4.096441 4.872159 2.448731 1.405581 2.785899 2.402818 0.000000 1.884723 3.644293 3.643587 2.363742 2.364173 4.983508 5.179429 2.856159 2.443905 2.445927 1.402292 1.402323 0.000000 6.223370 2.829993 2.811694 4.863603 4.880240 1.373732 1.205219 1.482551 2.523169 2.507589 3.804269 3.815342 4.338658 0.000000 7.811817 3.207869 4.755326 6.809507 5.837330 0.999473 2.374987 3.235424 3.690645 4.458420 5.675959 5.095831 5.961663 1.981358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9473560 0.3252700 0.2421344</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.78482 -10.06504 -10.04599 -10.04525 -10.04388 -10.04382 -10.01385 -9.97912 -1.19503 -1.19329 -1.18076 -1.17881 -1.05615 -0.96881 -0.86584 -0.81388 -0.74793 -0.73581 -0.65856 -0.62344 -0.60042 -0.56249 -0.54527 -0.53587 -0.51352 -0.49361 -0.48983 -0.47596 -0.46167 -0.44496 -0.44164 -0.42739 -0.42731 -0.41966 -0.39551 -0.38444 -0.37529 -0.35826 -0.35230 -0.33043 -0.31465 -0.29545 -0.29262 -0.26132 -0.25522 -0.24983</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.11914 -0.08468 -0.07461 -0.02532 0.00435 0.01591 0.03009 0.03787 0.05581 0.05752 0.07844 0.08332 0.14953 0.15350 0.17008 0.19159 0.21391 0.21459 0.22662 0.24466 0.24708 0.26434 0.28510 0.29503 0.33276 0.33682 0.34275 0.34616 0.35081 0.35302 0.36109 0.36986 0.38279 0.39021 0.39803 0.40262 0.41095 0.43599 0.46573 0.50218 0.51116 0.51936 0.53665 0.56078 0.58166 0.62116 0.63675 0.66216 0.70882 0.75738 0.77094 0.78920 0.80630 0.82605 0.84024 0.84682 0.87174 0.90997 0.92073 0.92388 0.92811 0.98437 1.00108 1.00499 1.00946 1.03723 1.04793 1.06552 1.08901 1.13578 1.21371 1.33078 1.57202 1.71157 1.85627 1.91922 1.93787 2.02631 7.92062 22.15788 22.44031 22.44805 22.49724 22.58028 22.59797 22.71217 41.44916 41.53106 52.92689 52.95070 52.95756 53.00161</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="143">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143</array>
                     <array dataType="xsd:string"
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                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="143">1.21627 0.80195 0.88360 1.39917 1.36169 0.12260 0.47901 0.51864 0.00945 0.02288 0.01578 1.13096 0.86127 1.03171 0.90417 1.35327 1.19965 1.38522 0.41475 0.33590 0.47873 1.13095 0.86130 1.03012 0.90550 1.36938 1.18051 1.38954 0.43039 0.32651 0.47822 1.13094 0.86131 1.02809 0.90882 1.34791 1.19560 1.39699 0.43000 0.34255 0.48454 1.13094 0.86131 1.02803 0.90876 1.36480 1.17860 1.39719 0.43905 0.33348 0.48482 1.13233 0.85938 0.95285 0.88328 1.06127 1.14136 1.25947 0.27945 0.34196 0.51307 1.13246 0.85918 0.97617 0.83482 1.21461 1.17550 1.01641 0.32679 0.28987 0.35408 1.17418 0.81399 0.74544 0.45157 0.90173 0.91071 0.85609 0.02324 -0.10775 0.27270 1.17430 0.81393 0.77433 0.26851 0.89403 0.79710 0.86858 0.00847 0.03789 0.17845 1.17430 0.81392 0.77491 0.27025 0.90675 0.78100 0.87153 0.08657 0.03434 0.17722 1.17427 0.81401 0.77204 0.23794 0.88857 0.78283 0.89889 -0.13023 0.00527 0.17581 1.17427 0.81401 0.77130 0.23955 0.90112 0.77044 0.89881 -0.15053 0.00710 0.17562 1.17432 0.81408 0.72903 0.74956 0.81582 0.93133 0.85743 -0.04700 0.36466 0.30887 1.17449 0.81393 0.80444 0.15012 0.91459 0.82406 0.76315 0.14577 0.08990 0.15886 0.46622 0.13982</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2901 1.4057 -0.0246</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4356</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.4623 -96.5690 -82.7883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1934 0.2758 0.0880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4776 -10.6292 3.1516 -7.1934 0.2758 0.0880</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.5862 -0.6333 4.3458 -31.9270 34.8119 0.4208 -35.4330 -1.2447 1.8649 1.1137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2297.5576 -1083.2261 -84.4617 -146.3339 -18.2368 -13.9794 12.6724 -32.3754 10.7347 -657.8285 -462.3643 -178.0446 -0.3427 -11.8340 -0.5851</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="3.838672"
                                 y3="0.0434"
                                 z3="0.07341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.846341"
                                 y3="2.441416"
                                 z3="-0.109103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.803701"
                                 y3="-2.457983"
                                 z3="0.008487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.889271"
                                 y3="-2.403087"
                                 z3="0.079603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.833561"
                                 y3="2.437543"
                                 z3="-0.036527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.064861"
                                 y3="1.158451"
                                 z3="-0.139179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.134035"
                                 y3="-1.155371"
                                 z3="-0.087892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.969758"
                                 y3="-0.01509"
                                 z3="-0.054406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.231678"
                                 y3="1.20101"
                                 z3="-0.063169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.200547"
                                 y3="-1.212417"
                                 z3="-0.005054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.207283"
                                 y3="-1.195623"
                                 z3="0.032546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.177808"
                                 y3="1.213702"
                                 z3="-0.025338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.921062"
                                 y3="0.018648"
                                 z3="0.022896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.465031"
                                 y3="-0.099618"
                                 z3="-0.093462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.053104"
                                 y3="1.035418"
                                 z3="-0.163515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7HBrF4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.9713127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.266226 0.000000 5.273780 4.900996 0.000000 3.128178 5.566722 2.694470 0.000000 3.124816 2.680888 5.560878 4.842343 0.000000 6.996235 2.562954 4.267698 6.105395 5.063710 0.000000 7.076843 4.262730 2.671431 5.178654 6.130961 2.315424 0.000000 4.810484 2.460212 2.449339 3.727538 3.724826 2.402882 2.446520 0.000000 4.233965 1.385110 3.704130 4.184294 2.407268 2.834522 3.738558 1.422581 0.000000 4.230664 3.711923 1.383985 2.406699 4.178612 3.720659 2.935212 1.423978 2.414327 0.000000 2.908790 4.179173 2.374487 1.387549 3.687396 4.880816 4.343175 2.478049 2.797073 1.408432 0.000000 2.908532 2.368855 4.172385 3.687595 1.388497 4.244555 4.920204 2.474432 1.410050 2.790399 2.410200 0.000000 1.918435 3.680455 3.682152 2.422607 2.421207 5.117113 5.190819 2.892050 2.457575 2.453065 1.408555 1.408158 0.000000 6.307533 3.012848 2.886573 4.929084 4.991826 1.394497 1.249885 1.498170 2.584650 2.524684 3.834448 3.872948 4.389230 0.000000 7.957409 3.501874 4.774103 6.869807 6.052678 0.996170 2.376965 3.259217 3.826329 4.463190 5.717311 5.235773 6.062939 1.953251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8948028 0.3179062 0.2345685</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= 141 141 141 141 141 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="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= 3655 NPrTT= 19392 LenC2= 3362 LenP2D= 11922.</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= 143 RedAO= T EigKep= 1.95D-04 NBF= 143</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143</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= 140 140 140 140 140 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">-829.459785972803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.314971125261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144814847543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.538300769305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223329644044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.541106936073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002806166768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.622750824722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081643888648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.627821452309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005070627588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628779809106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000958356796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628936451204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156642099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628941398002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004946798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942194237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000796235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942297102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942309143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942309415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942309577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.628942309574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-829.628942310</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">8.183540052688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.724093974061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.190422538878e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=54583519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81643 IEndB=       81643 NGot=   939524096 MDV=   886433498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   886433498 LenY=   886412608</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=  10296 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.14123121e-01 5.53059083e-01 -9.67675632e-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 9 9 9 9 8 8 6 6 6 6 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014823999 0.000432839 0.000382513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005398988 0.053655949 -0.001424830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017726616 -0.049005622 0.000685504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025307096 -0.044580054 0.001743094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022720661 0.046125626 -0.000469030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019143490 0.022753606 -0.001036440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034556610 -0.063623889 0.000526056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031557 -0.002814007 0.000071470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018436300 -0.033477904 0.001290955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018207370 0.036925006 -0.000398941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021554538 0.029992746 -0.001289964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019753150 -0.032014948 0.000231686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010901266 -0.000082417 -0.000287858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024567937 0.041070633 -0.000283753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005002852 -0.005357565 0.000259537</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063623889</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023878709</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">-829.649517131412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553519759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036388347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553623510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553664439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553762268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553774481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553774604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553774638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553774645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-829.649553775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.173418229084e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.687168864535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.172610188075e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=54583519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81643 IEndB=       81643 NGot=   939524096 MDV=   886433498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   886433498 LenY=   886412608</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=  10296 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="143">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143</array>
                     <array dataType="xsd:string" dictRef="x:label" size="143">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="143">-24.327148 -24.326881 -24.322496 -24.322180 -18.835436 -18.793061 -10.075517 -10.057509 -10.056843 -10.053509 -10.053421 -10.026991 -9.998602 -1.167434 -1.166533 -1.152898 -1.152102 -1.046280 -0.964466 -0.870793 -0.813112 -0.751869 -0.743855 -0.660266 -0.621989 -0.600175 -0.554825 -0.538628 -0.525258 -0.505311 -0.489776 -0.478766 -0.468475 -0.446843 -0.440445 -0.433660 -0.431868 -0.412300 -0.411044 -0.385826 -0.382255 -0.372412 -0.362190 -0.354014 -0.346472 -0.319414 -0.299522 -0.294814 -0.268858 -0.261886 -0.259749 -0.132854 -0.106108 -0.088949 -0.042713 -0.023114 -0.010306 0.022808 0.033300 0.037300 0.048817 0.051269 0.059724 0.109951 0.125379 0.151297 0.172953 0.198891 0.213241 0.216546 0.230349 0.243779 0.262691 0.285825 0.285967 0.319300 0.321981 0.325220 0.338306 0.346720 0.348606 0.350935 0.355062 0.369597 0.381892 0.396421 0.399434 0.399771 0.435019 0.442181 0.497131 0.501358 0.504179 0.511887 0.526675 0.569361 0.618409 0.629358 0.653169 0.698639 0.756850 0.764629 0.773315 0.808651 0.819208 0.835635 0.836957 0.865232 0.901408 0.915491 0.920642 0.930030 0.976151 0.995441 1.000288 1.014189 1.030101 1.044110 1.066085 1.095850 1.130917 1.183420 1.290246 1.558188 1.696481 1.827640 1.896887 1.914165 1.996335 7.724460 22.142260 22.429692 22.439073 22.486988 22.567007 22.581710 22.691443 41.435448 41.514966 52.913968 52.939236 52.952047 52.987326</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="143">37.167207 37.167217 37.166989 37.166978 29.115724 29.116733 15.957171 15.956163 15.956026 15.955639 15.955793 15.955725 15.953769 3.554148 3.570996 3.740643 3.748390 2.513348 2.854667 1.627547 1.077684 1.485389 2.216013 1.758700 2.224926 2.097468 1.805851 2.172150 2.945105 2.761177 2.139055 1.614967 2.469300 2.338694 1.838894 1.953410 2.174369 2.968392 2.427107 2.979848 2.899740 3.213312 2.962470 2.114867 2.849318 1.610198 2.371633 0.805079 1.350568 2.281010 2.563343 1.979095 1.939495 2.120525 2.227896 2.347862 2.610480 1.661039 2.587766 0.246162 0.667778 1.475411 2.358836 3.401559 2.895101 1.924177 1.985230 1.862417 1.183590 1.368889 2.165112 1.663667 1.229602 1.335396 1.918412 2.627432 2.200971 2.786784 1.914407 1.764535 1.388794 1.436220 2.224060 2.005438 1.786187 1.362509 1.940873 1.511687 1.014505 2.686556 2.351453 1.628227 3.366235 2.171053 3.430872 2.470087 2.340833 2.675961 2.232605 2.354420 2.513493 2.768239 2.919774 2.665753 3.195259 3.356510 2.860378 2.932622 2.954113 3.409315 2.887761 3.059575 2.879848 3.313079 3.071698 3.005360 3.130829 3.043195 3.173917 3.175682 3.115739 3.388581 3.645133 4.914221 5.189881 6.309317 6.420219 6.447855 6.508490 3.470836 57.397608 57.400921 57.405104 57.396345 57.395642 57.388637 57.381523 105.854035 105.841594 135.438807 135.435303 135.434536 135.428445</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.173418229084D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT643.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T21:25:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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="143">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="143">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="143">1.21790 0.79735 0.86885 1.40216 1.36244 0.12468 0.48493 0.52066 0.00904 0.02209 0.01531 1.13102 0.86124 1.03310 0.91444 1.37513 1.14362 1.39062 0.44394 0.34299 0.48835 1.13102 0.86124 1.03328 0.91446 1.37696 1.14115 1.39084 0.44363 0.34091 0.48750 1.13101 0.86126 1.03101 0.91740 1.34641 1.16595 1.39880 0.44229 0.35720 0.49288 1.13101 0.86126 1.03093 0.91734 1.35312 1.15896 1.39902 0.44509 0.35475 0.49349 1.13238 0.85933 0.95702 0.89238 1.04559 1.13379 1.26214 0.25877 0.35702 0.50824 1.13257 0.85910 0.98104 0.85589 1.22902 1.12730 1.00955 0.36027 0.28214 0.36534 1.17424 0.81402 0.74479 0.47333 0.89600 0.89219 0.84989 -0.00178 -0.13091 0.26789 1.17440 0.81393 0.77096 0.33379 0.88689 0.76615 0.86072 0.00803 0.02056 0.18479 1.17441 0.81392 0.77173 0.33550 0.89180 0.76112 0.86133 0.07011 0.01901 0.18470 1.17436 0.81402 0.76927 0.28817 0.88265 0.76274 0.88849 -0.13340 0.00800 0.18167 1.17436 0.81401 0.76886 0.29158 0.88683 0.75729 0.88842 -0.14789 0.00538 0.18239 1.17438 0.81409 0.72953 0.75329 0.81038 0.92235 0.84572 -0.02522 0.31908 0.29741 1.17458 0.81395 0.80378 0.20112 0.89312 0.81461 0.74856 0.13892 0.08780 0.16910 0.46942 0.13442</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 F F F F O O C C C C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.174592 -0.124446 -0.121002 -0.144192 -0.144978 -0.406656 -0.202220 0.020339 0.179780 0.116380 0.364026 0.378770 -0.641008 0.154458 0.396157</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">8.16820229e-02 5.08530641e-01 -9.57764065e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2076 1.2926 -0.0243</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.8055 -99.4753 -83.2614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7313 0.3229 0.1594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7085 -12.9612 3.2527 -6.7313 0.3229 0.1594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-114.2342 -2.4149 4.3686 -30.9725 31.4172 0.3190 -36.0123 -1.3175 2.0180 0.9807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2298.4805 -1151.4432 -85.1074 -140.7224 -17.1108 -9.5866 13.7407 -33.2159 11.4582 -692.3052 -475.1083 -188.0474 0.3660 -12.5601 -0.2220</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">-829.6495538</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.578E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.996E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2180398,-9.6363421,2.4183023,-5.0045595,0.2401006,0.1184758</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H1Br1F4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.081682 0.5085306 -0.0095776</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="3.8386718"
                        y3="0.04339999"
                        z3="0.07341022">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039568 0.000004953 0.000003642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041980 0.000016107 0.000005753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000078213 0.000016472 -0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005072 0.000000693 -0.000002197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014508 -0.000045580 0.000005197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056440 0.000042164 0.000015923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000087874 -0.000163421 0.000022854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033578 0.000044813 0.000015848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028267 0.000062852 0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000081938 -0.000128140 0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000074050 -0.000019828 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047009 0.000086544 0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028083 -0.000022202 0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007725 0.000075233 -0.000069338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014635 0.000029340 -0.000001319</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.84634079"
                        y3="2.44141605"
                        z3="-0.10910269"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.80370105"
                        y3="-2.45798343"
                        z3="0.00848678"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.88927107"
                        y3="-2.40308696"
                        z3="0.07960288"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.83356144"
                        y3="2.43754306"
                        z3="-0.03652654"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.06486097"
                        y3="1.15845112"
                        z3="-0.13917873"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.13403509"
                        y3="-1.15537081"
                        z3="-0.08789185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96975795"
                        y3="-0.01508967"
                        z3="-0.05440603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23167765"
                        y3="1.2010097"
                        z3="-0.0631685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20054677"
                        y3="-1.21241713"
                        z3="-0.00505353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2072826"
                        y3="-1.19562284"
                        z3="0.03254641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.17780755"
                        y3="1.21370215"
                        z3="-0.02533848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.92106211"
                        y3="0.01864765"
                        z3="0.02289578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.46503125"
                        y3="-0.09961759"
                        z3="-0.09346181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.05310406"
                        y3="1.0354177"
                        z3="-0.16351489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.9713127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7HBrF4O2)]</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="3.83867"
                        y3="0.0434"
                        z3="0.07341"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.84634"
                        y3="2.44142"
                        z3="-0.1091"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.8037"
                        y3="-2.45798"
                        z3="0.00849"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.88927"
                        y3="-2.40309"
                        z3="0.0796"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.83356"
                        y3="2.43754"
                        z3="-0.03653"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.06486"
                        y3="1.15845"
                        z3="-0.13918"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.13403"
                        y3="-1.15537"
                        z3="-0.08789"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96976"
                        y3="-0.01509"
                        z3="-0.05441"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23168"
                        y3="1.20101"
                        z3="-0.06317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20055"
                        y3="-1.21242"
                        z3="-0.00505"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20728"
                        y3="-1.19562"
                        z3="0.03255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.17781"
                        y3="1.2137"
                        z3="-0.02534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.92106"
                        y3="0.01865"
                        z3="0.0229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.46503"
                        y3="-0.09962"
                        z3="-0.09346"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.0531"
                        y3="1.03542"
                        z3="-0.16352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C7HBrF4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.9713127999999</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/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/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-23748.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=000298173-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298173</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 19 19 19 19 16 16 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 1 1 1 1 0 0 0 0 0 0 0 0 0 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">0.000163 0.000050 0.002243 0.000668</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.147522e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">867.5673176081</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">143</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">335</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">143</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="3.838672"
                                 y3="0.0434"
                                 z3="0.07341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.846341"
                                 y3="2.441416"
                                 z3="-0.109103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.803701"
                                 y3="-2.457983"
                                 z3="0.008487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.889271"
                                 y3="-2.403087"
                                 z3="0.079603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.833561"
                                 y3="2.437543"
                                 z3="-0.036527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.064861"
                                 y3="1.158451"
                                 z3="-0.139179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.134035"
                                 y3="-1.155371"
                                 z3="-0.087892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.969758"
                                 y3="-0.01509"
                                 z3="-0.054406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.231678"
                                 y3="1.20101"
                                 z3="-0.063169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.200547"
                                 y3="-1.212417"
                                 z3="-0.005054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.207283"
                                 y3="-1.195623"
                                 z3="0.032546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.177808"
                                 y3="1.213702"
                                 z3="-0.025338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.921062"
                                 y3="0.018648"
                                 z3="0.022896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.465031"
                                 y3="-0.099618"
                                 z3="-0.093462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.053104"
                                 y3="1.035418"
                                 z3="-0.163515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7HBrF4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.9713127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.266226 0.000000 5.273780 4.900995 0.000000 3.128179 5.566722 2.694470 0.000000 3.124816 2.680887 5.560877 4.842343 0.000000 6.996235 2.562954 4.267698 6.105395 5.063709 0.000000 7.076843 4.262730 2.671431 5.178654 6.130961 2.315424 0.000000 4.810484 2.460212 2.449338 3.727537 3.724826 2.402882 2.446519 0.000000 4.233966 1.385109 3.704129 4.184295 2.407267 2.834522 3.738558 1.422581 0.000000 4.230665 3.711923 1.383984 2.406699 4.178611 3.720658 2.935212 1.423978 2.414327 0.000000 2.908789 4.179173 2.374487 1.387549 3.687396 4.880816 4.343175 2.478049 2.797073 1.408432 0.000000 2.908531 2.368856 4.172385 3.687595 1.388497 4.244556 4.920204 2.474432 1.410051 2.790399 2.410200 0.000000 1.918435 3.680455 3.682152 2.422607 2.421206 5.117113 5.190819 2.892050 2.457575 2.453065 1.408555 1.408157 0.000000 6.307533 3.012848 2.886572 4.929084 4.991825 1.394498 1.249885 1.498169 2.584650 2.524683 3.834448 3.872948 4.389230 0.000000 7.957409 3.501874 4.774103 6.869807 6.052678 0.996169 2.376965 3.259217 3.826328 4.463190 5.717312 5.235773 6.062939 1.953251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7HBrF4O2</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="-3.055165"
                                 y3="-0.024451"
                                 z3="-0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.631485"
                                 y3="-2.42621"
                                 z3="0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.588917"
                                 y3="2.4746"
                                 z3="0.00088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.105029"
                                 y3="2.421458"
                                 z3="0.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.049396"
                                 y3="-2.420566"
                                 z3="0.000441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.850854"
                                 y3="-1.144362"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.920144"
                                 y3="1.170025"
                                 z3="-0.001681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7550"
                                 y3="0.0309"
                                 z3="0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.016624"
                                 y3="-1.185052"
                                 z3="0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.985527"
                                 y3="1.229075"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.422816"
                                 y3="1.213204"
                                 z3="0.000458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.393378"
                                 y3="-1.196817"
                                 z3="0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.136875"
                                 y3="-0.000941"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.250838"
                                 y3="0.114449"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.839475"
                                 y3="-1.021959"
                                 z3="-0.000614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7HBrF4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.9713127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8948029 0.3179062 0.2345685</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= 3655 NPrTT= 19392 LenC2= 3362 LenP2D= 11922.</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= 143 RedAO= T EigKep= 1.95D-04 NBF= 143</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143</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= 140 140 140 140 140 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">-829.474214452555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.824443922188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.649770530367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.300345913640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.475901991452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.620961405048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320615491408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.635958808623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014997403575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.648163796776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012204988153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.648691560312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000527763536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649471359570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000779799258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649541912864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070553294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649551160223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009247359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553427640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002267416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553621761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553660823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553663160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553663320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.649553663328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-829.649553663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.173418224086e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.687168885990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.172610192310e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=54583747.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81871 IEndB=       81871 NGot=   939524096 MDV=   886433270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   886433270 LenY=   886412380</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=  10296 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= 939523799 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=54506804.</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= 10296 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= 9.77D-15 2.08D-09 XBig12= 3.85D+02 1.47D+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= 9.77D-15 2.08D-09 XBig12= 1.04D+02 2.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 9.77D-15 2.08D-09 XBig12= 1.32D+00 3.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 9.77D-15 2.08D-09 XBig12= 3.70D-03 1.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 9.77D-15 2.08D-09 XBig12= 1.32D-06 2.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 9.77D-15 2.08D-09 XBig12= 3.44D-10 2.19D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.77D-15 2.08D-09 XBig12= 9.80D-14 3.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 9.77D-15 2.08D-09 XBig12= 4.85D-16 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 248 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 103.13 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">168.509 1.762 104.286 -0.001 -0.005 36.605</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.737 14.432 257.928 -0.006 -0.030 51.470</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">PT543.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T21:28:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-24.32715 -24.32688 -24.32250 -24.32218 -18.83544 -18.79306 -10.07552 -10.05751 -10.05684 -10.05351 -10.05342 -10.02699 -9.99860 -1.16743 -1.16653 -1.15290 -1.15210 -1.04628 -0.96447 -0.87079 -0.81311 -0.75187 -0.74385 -0.66027 -0.62199 -0.60018 -0.55482 -0.53863 -0.52526 -0.50531 -0.48978 -0.47877 -0.46848 -0.44684 -0.44044 -0.43366 -0.43187 -0.41230 -0.41104 -0.38583 -0.38225 -0.37241 -0.36219 -0.35401 -0.34647 -0.31941 -0.29952 -0.29481 -0.26886 -0.26189 -0.25975</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.13285 -0.10611 -0.08895 -0.04271 -0.02311 -0.01031 0.02281 0.03330 0.03731 0.04882 0.05127 0.05972 0.10995 0.12538 0.15130 0.17295 0.19889 0.21325 0.21654 0.23035 0.24378 0.26269 0.28583 0.28597 0.31930 0.32198 0.32522 0.33831 0.34672 0.34860 0.35093 0.35506 0.36960 0.38189 0.39642 0.39944 0.39977 0.43503 0.44218 0.49713 0.50136 0.50418 0.51189 0.52668 0.56936 0.61841 0.62936 0.65317 0.69864 0.75685 0.76463 0.77332 0.80865 0.81921 0.83564 0.83696 0.86523 0.90141 0.91549 0.92064 0.93003 0.97616 0.99544 1.00029 1.01420 1.03010 1.04411 1.06609 1.09586 1.13092 1.18342 1.29025 1.55819 1.69648 1.82764 1.89689 1.91416 1.99633 7.72446 22.14226 22.42969 22.43907 22.48699 22.56701 22.58171 22.69144 41.43545 41.51497 52.91397 52.93924 52.95205 52.98733</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 F F F F O O C C C C C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.174590 -0.124448 -0.121002 -0.144192 -0.144978 -0.406658 -0.202220 0.020328 0.179791 0.116390 0.364025 0.378773 -0.641011 0.154453 0.396159</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br F F F F O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.174590 -0.124448 -0.121002 -0.144192 -0.144978 -0.010499 -0.202220 0.020328 0.179791 0.116390 0.364025 0.378773 -0.641011 0.154453</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">-8.17058958e-02 -5.08614409e-01 2.14957675e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68508716e+02 1.76167652e+00 1.04286278e+02 -5.75979425e-04 -5.32806250e-03 3.66052698e+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">-50.2371 -4.1483 -0.0006 -0.0005 -0.0003 3.0020 6.5976 56.5048 113.4526</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>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="45">-0.00003722 -0.00000474 -0.00000968 -0.00004052 -0.00001865 0.00000247 -0.00007836 -0.00001553 0.00000265 -0.00000118 0.00000049 -0.00000085 0.00001527 0.00004678 0.00000256 0.00005891 -0.00004396 -0.00002651 0.00008758 0.00016270 -0.00002782 -0.00003213 -0.00004564 -0.00000800 0.00002547 -0.00005883 -0.00000702 0.00008228 0.00012791 -0.00000783 -0.00007618 0.00001647 0.00000343 -0.00004837 -0.00008644 0.00000644 0.00002637 0.00002203 0.00000269 0.00000437 -0.00007295 0.00006125 0.00001372 -0.00002965 0.00000623</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.838672"
                        y3="0.0434"
                        z3="0.07341">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000037224 0.000004738 0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000040517 0.000018652 -0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000078364 0.000015527 -0.000002645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001176 -0.000000493 0.000000855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015270 -0.000046777 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000058907 0.000043962 0.000026511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000087581 -0.000162703 0.000027819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000032134 0.000045635 0.000007997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000025469 0.000058827 0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000082276 -0.000127905 0.000007829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000076182 -0.000016470 -0.000003429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000048368 0.000086439 -0.000006437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026370 -0.000022033 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004373 0.000072954 -0.000061246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013719 0.000029648 -0.000006226</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.846341"
                        y3="2.441416"
                        z3="-0.109103"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.803701"
                        y3="-2.457983"
                        z3="0.008487"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.889271"
                        y3="-2.403087"
                        z3="0.079603"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.833561"
                        y3="2.437543"
                        z3="-0.036527"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.064861"
                        y3="1.158451"
                        z3="-0.139179"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.134035"
                        y3="-1.155371"
                        z3="-0.087892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.969758"
                        y3="-0.01509"
                        z3="-0.054406"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.231678"
                        y3="1.20101"
                        z3="-0.063169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.200547"
                        y3="-1.212417"
                        z3="-0.005054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.207283"
                        y3="-1.195623"
                        z3="0.032546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.177808"
                        y3="1.213702"
                        z3="-0.025338"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.921062"
                        y3="0.018648"
                        z3="0.022896"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.465031"
                        y3="-0.099618"
                        z3="-0.093462"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.053104"
                        y3="1.035418"
                        z3="-0.163515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.9713127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,9,10,12,11,14,1,2,3,5,4,6,7/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15BrFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
