<?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">000277806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-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="-3.20576"
                        y3="-1.06804"
                        z3="0.64452"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.67888"
                        y3="2.8404"
                        z3="-0.37242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.54799"
                        y3="-1.50036"
                        z3="-0.43034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.10245"
                        y3="0.14965"
                        z3="1.01261"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7070"
                        y3="0.02188"
                        z3="-0.12025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05168"
                        y3="-0.25904"
                        z3="-0.71581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62029"
                        y3="1.23346"
                        z3="0.74637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33243"
                        y3="-0.79465"
                        z3="-0.37676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68194"
                        y3="-0.61082"
                        z3="0.16645"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.01211"
                        y3="-0.95883"
                        z3="-1.57289"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55919"
                        y3="0.66213"
                        z3="-1.07154"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.45795"
                        y3="1.29832"
                        z3="1.46958"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.32733"
                        y3="1.28158"
                        z3="1.33762"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22825"
                        y3="-1.67619"
                        z3="-1.02256"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.47897"
                        y3="-1.40891"
                        z3="-0.08718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C5H6Br2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.86029999999994</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/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/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-19370.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=000277806.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">000277806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 5 5 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 9 15 9 6 7 8 10 11 12 13 9 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.9588 1.9589 1.3775 0.9964 1.2129 1.4973 1.4921 1.3465 1.1072 1.1102 1.1086 1.118 1.4663 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 6 6 7 1 1 1 5 5 10 2 2 2 5 5 12 5 5 9 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">15 7 8 8 5 10 11 10 11 11 5 12 13 12 13 13 9 14 14 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">112.2686 115.8208 120.2484 123.9308 109.2922 107.3143 107.2095 113.2286 112.4765 107.0209 109.4291 107.5774 106.9827 112.4886 113.0394 107.0343 124.3248 121.7228 113.9516 119.2856 109.7048 131.0055</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="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">4 8 1 10 11 1 10 11 2 12 13 2 12 13 9 14 9 14 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">-0.5886 -179.9284 -77.9303 162.5075 41.0208 102.0517 -17.5106 -138.9972 -73.2246 46.2874 167.6596 106.7942 -133.6938 -12.3216 -179.4886 0.1666 0.4918 -179.853 -171.7126 9.0505 8.6083 -170.6287</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>
                  </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">68</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= 2080 NPrTT= 10047 LenC2= 2044 LenP2D= 7454.</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= 104 RedAO= T EigKep= 1.82D-03 NBF= 104</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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 68</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">0.00613 0.00872 0.00892 0.01367 0.01989 0.02034 0.02767 0.05207 0.05942 0.06926 0.07454 0.07621 0.15196 0.15449 0.15685 0.15997 0.16001 0.16015 0.16320 0.16412 0.22242 0.22327 0.23057 0.24691 0.24938 0.25460 0.31346 0.32197 0.32592 0.32683 0.32855 0.33155 0.33905 0.34643 0.43247 0.48426 0.48951 0.59879 0.91503</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.54406978D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00253044 0.00000515 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000406 0.00000105 0.00000105</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="58">3.87950 3.87779 2.65308 1.88139 2.37593 2.84076 2.84010 2.59487 2.07517 2.07809 2.07823 2.07115 2.79638 2.06997 1.90470 2.04696 2.07440 2.16182 1.91955 1.82587 1.80904 1.98108 1.96832 1.94618 1.90553 1.81060 1.82918 1.95889 1.97736 1.96859 2.19855 2.08833 1.99630 2.12126 1.91148 2.25044 -0.00507 3.13902 -1.28393 2.96065 0.72586 1.86010 -0.17851 -2.41329 -1.24186 0.75564 3.01015 1.89716 -2.38852 -0.13401 3.13184 -0.01245 -0.00714 3.13175 -3.07602 0.06831 0.06816 -3.07071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="58">0.00001 0.00003 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00009 0.00002 0.00001 0.00001 -0.00003 0.00019 0.00000 0.00007 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00008 -0.00004 -0.00004 0.00011 -0.00008 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00005 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="58">0.00065 0.00067 -0.00016 -0.00015 -0.00007 0.00001 -0.00007 0.00026 0.00001 -0.00003 -0.00010 -0.00011 -0.00001 -0.00006 0.00017 0.00046 -0.00010 -0.00036 0.00009 -0.00030 -0.00021 0.00023 0.00043 -0.00033 -0.00028 -0.00010 -0.00045 0.00058 0.00027 -0.00014 0.00018 -0.00004 -0.00013 0.00048 -0.00023 -0.00024 0.00031 -0.00017 0.00124 0.00142 0.00130 0.00161 0.00179 0.00167 0.00003 0.00006 0.00061 -0.00036 -0.00033 0.00022 0.00034 -0.00027 0.00073 0.00013 -0.00383 -0.00436 -0.00325 -0.00378</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="58">-0.00044 -0.00021 0.00018 0.00002 -0.00001 -0.00010 -0.00001 -0.00005 0.00007 0.00008 0.00011 0.00004 0.00062 0.00006 0.00053 -0.00016 -0.00004 0.00020 0.00018 0.00039 0.00020 -0.00022 -0.00029 -0.00016 0.00008 0.00013 0.00019 -0.00013 -0.00009 -0.00013 0.00025 -0.00017 -0.00008 0.00013 -0.00016 0.00003 0.00007 0.00019 0.00028 -0.00020 0.00047 -0.00009 -0.00056 0.00010 -0.00019 -0.00005 -0.00042 0.00019 0.00033 -0.00004 0.00067 0.00028 0.00028 -0.00011 -0.00210 -0.00196 -0.00173 -0.00159</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="58">0.00021 0.00046 0.00002 -0.00013 -0.00008 -0.00009 -0.00009 0.00021 0.00008 0.00005 0.00001 -0.00006 0.00061 0.00000 0.00071 0.00030 -0.00014 -0.00016 0.00027 0.00009 -0.00001 0.00001 0.00014 -0.00048 -0.00020 0.00003 -0.00026 0.00045 0.00018 -0.00027 0.00043 -0.00021 -0.00021 0.00061 -0.00040 -0.00021 0.00038 0.00002 0.00152 0.00122 0.00176 0.00153 0.00123 0.00177 -0.00016 0.00000 0.00019 -0.00017 0.00000 0.00018 0.00100 0.00001 0.00101 0.00002 -0.00593 -0.00632 -0.00498 -0.00537</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="58">3.87971 3.87826 2.65310 1.88126 2.37585 2.84067 2.84001 2.59508 2.07524 2.07813 2.07824 2.07108 2.79698 2.06997 1.90540 2.04726 2.07426 2.16166 1.91982 1.82596 1.80903 1.98110 1.96846 1.94570 1.90533 1.81063 1.82891 1.95934 1.97753 1.96833 2.19897 2.08812 1.99609 2.12187 1.91109 2.25023 -0.00469 3.13904 -1.28241 2.96187 0.72762 1.86163 -0.17728 -2.41152 -1.24202 0.75565 3.01034 1.89699 -2.38852 -0.13384 3.13284 -0.01244 -0.00613 3.13177 -3.08194 0.06199 0.06318 -3.07608</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">0.000189 0.000041 0.008093 0.002531</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.746261e-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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 5 5 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 9 15 9 6 7 8 10 11 12 13 9 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">2.0529 2.052 1.404 0.9956 1.2573 1.5033 1.5029 1.3731 1.0981 1.0997 1.0998 1.096 1.4798 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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">9 6 6 7 1 1 1 5 5 10 2 2 2 5 5 12 5 5 9 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">15 7 8 8 5 10 11 10 11 11 5 12 13 12 13 13 9 14 14 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">109.1311 117.282 118.8546 123.8632 109.9821 104.6145 103.6504 113.5078 112.7764 111.5081 109.1785 103.7399 104.8041 112.2362 113.2941 112.7921 125.9675 119.6526 114.3798 121.5393 109.5198 128.9407</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">4 8 1 10 11 1 10 11 2 12 13 2 12 13 9 14 9 14 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">-0.2903 179.8526 -73.5636 169.6325 41.5888 106.5761 -10.2278 -138.2716 -71.1532 43.2952 172.4689 108.6994 -136.8522 -7.6785 179.4412 -0.7136 -0.4093 179.4359 -176.2427 3.9139 3.905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-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="-3.205764"
                                 y3="-1.068036"
                                 z3="0.644524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.678879"
                                 y3="2.8404"
                                 z3="-0.372416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.547987"
                                 y3="-1.500355"
                                 z3="-0.430343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.102454"
                                 y3="0.149652"
                                 z3="1.012613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.707002"
                                 y3="0.021884"
                                 z3="-0.12025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.051684"
                                 y3="-0.259036"
                                 z3="-0.715814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.620288"
                                 y3="1.233457"
                                 z3="0.746366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.332426"
                                 y3="-0.79465"
                                 z3="-0.376758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.681944"
                                 y3="-0.610822"
                                 z3="0.166454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.01211"
                                 y3="-0.958829"
                                 z3="-1.572885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.559187"
                                 y3="0.662132"
                                 z3="-1.071543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.457946"
                                 y3="1.298322"
                                 z3="1.469581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.327334"
                                 y3="1.281579"
                                 z3="1.337616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.228248"
                                 y3="-1.676186"
                                 z3="-1.022565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.478967"
                                 y3="-1.40891"
                                 z3="-0.087181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Br2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.86029999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.763947 0.000000 5.869232 5.409083 0.000000 5.458519 4.110261 2.236771 0.000000 2.831363 2.829914 3.606705 3.031954 0.000000 1.958801 3.407201 4.772771 4.517892 1.497258 0.000000 3.462936 1.958921 4.346992 2.942592 1.492130 2.532667 0.000000 3.692769 3.773108 2.325855 2.440299 1.346453 2.466946 2.506450 0.000000 4.932270 4.216017 1.377485 1.212903 2.487886 3.852548 3.006316 1.466312 0.000000 2.520643 4.201520 4.732139 4.984292 2.185235 1.107180 3.481697 2.637143 4.097858 0.000000 2.521196 2.961282 5.583074 5.131982 2.178409 1.110249 2.718554 3.311550 4.597852 1.782737 0.000000 3.055362 2.525451 5.243072 3.768914 2.172734 2.748425 1.108566 3.315861 3.898959 3.828633 2.841616 0.000000 4.299285 2.523212 3.974435 2.130243 2.186791 3.499971 1.117980 2.692551 2.605335 4.354703 3.810481 1.790229 0.000000 3.865420 4.652432 2.400590 3.314858 2.138295 2.701944 3.509295 1.097737 2.159166 2.415917 3.638671 4.231045 3.785320 0.000000 6.733292 5.951947 0.996417 2.352329 4.423867 5.683792 4.947807 3.218989 1.982566 5.706296 6.458908 5.841723 4.381959 3.393163 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6941749 0.4725241 0.3016195</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.95932 -9.94492 -1.04821 -0.95933 -0.81721 -0.77098 -0.74602 -0.67611 -0.63497 -0.59434 -0.51357 -0.48205 -0.45350 -0.43250 -0.42340 -0.41321 -0.39445 -0.37949 -0.37146 -0.36251 -0.34906 -0.29138 -0.27647 -0.26305 -0.26192 -0.25612 -0.25059 -0.24048</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.12193 -0.05610 -0.03125 0.01150 0.02688 0.03044 0.03730 0.04612 0.05421 0.05938 0.06497 0.10062 0.11780 0.12191 0.14396 0.16572 0.16973 0.17520 0.19457 0.21354 0.22953 0.25665 0.27239 0.27941 0.32457 0.32951 0.33092 0.34489 0.34928 0.37658 0.39829 0.41134 0.41462 0.42916 0.43457 0.45405 0.45981 0.46974 0.48294 0.48691 0.49601 0.56854 0.60085 0.61735 0.64241 0.67334 0.73510 0.76764 0.77430 0.85956 0.89155 0.91601 0.93589 0.98441 1.03260 1.08570 1.11231 1.13763 1.25658 1.29285 1.54461 1.69949 6.10101 6.88022 22.29445 22.46770 22.55824 22.59895 22.69640 41.44299 41.52770</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="104">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">2   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">3   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="104">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="104">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="104">1.21413 0.77070 1.21540 1.29126 1.15155 0.41657 0.47414 0.35658 0.02421 0.02358 0.02063 1.21362 0.77183 1.37291 1.06566 1.22166 0.54153 0.29406 0.41986 0.02656 0.02024 0.02377 1.13231 0.85943 0.95043 0.88180 1.01917 1.20823 1.23622 0.23168 0.43790 0.46890 1.13244 0.85924 0.97258 0.83630 1.26497 1.09421 1.05421 0.40976 0.31447 0.28636 1.17448 0.81401 0.76604 0.31880 0.90161 0.85300 0.80027 -0.13849 -0.10510 0.02020 1.17435 0.81412 0.71757 0.91250 0.84813 0.93999 0.84750 0.12736 0.29235 0.17216 1.17431 0.81412 0.71142 0.94443 1.00590 0.76605 0.87366 0.35171 0.06934 0.16079 1.17435 0.81403 0.75538 0.55020 0.88723 0.90635 0.83940 0.05753 0.16077 0.24862 1.17456 0.81395 0.80972 0.19010 0.89876 0.78199 0.80402 0.12180 0.10178 0.12067 0.50714 0.18990 0.50175 0.19271 0.50288 0.19667 0.49265 0.15292 0.50704 0.22676 0.46944 0.14531</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5289 -1.4952 -1.1016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9310</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.3206 -76.5910 -70.8780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5922 0.8184 0.2723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9426 -4.3278 1.3852 -4.5922 0.8184 0.2723</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">180.0990 -58.3071 -15.7207 46.9648 -28.4029 -11.6396 29.5565 -16.4658 -6.0441 -5.4439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1650.5384 -1140.6268 -242.6823 -57.8116 25.9329 33.5350 9.5747 33.4625 33.7249 -476.4932 -332.0127 -215.2021 -10.0810 20.5211 14.8804</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="-3.321467"
                                 y3="-1.043548"
                                 z3="0.648006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.761397"
                                 y3="2.943351"
                                 z3="-0.321252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.571996"
                                 y3="-1.596066"
                                 z3="-0.431796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.172897"
                                 y3="0.211439"
                                 z3="0.972539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.705659"
                                 y3="0.036803"
                                 z3="-0.109614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.033442"
                                 y3="-0.263406"
                                 z3="-0.747323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.632907"
                                 y3="1.230204"
                                 z3="0.801018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.362713"
                                 y3="-0.779803"
                                 z3="-0.38757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.736083"
                                 y3="-0.624382"
                                 z3="0.141056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.979032"
                                 y3="-1.028923"
                                 z3="-1.532763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.550166"
                                 y3="0.640728"
                                 z3="-1.100633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.500129"
                                 y3="1.293384"
                                 z3="1.474362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.322926"
                                 y3="1.313506"
                                 z3="1.3308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.229634"
                                 y3="-1.637911"
                                 z3="-1.055252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.494448"
                                 y3="-1.484773"
                                 z3="-0.074179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Br2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.86029999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.836194 0.000000 6.016989 5.632942 0.000000 5.645206 4.212757 2.323470 0.000000 2.929777 2.914775 3.676015 3.080202 0.000000 2.052943 3.476050 4.804747 4.569102 1.503265 0.000000 3.524445 2.052041 4.447363 2.989957 1.502914 2.567047 0.000000 3.836034 3.889717 2.355668 2.471685 1.373144 2.477427 2.538530 0.000000 5.100147 4.379481 1.403951 1.257287 2.542067 3.889580 3.080122 1.479779 0.000000 2.560878 4.327743 4.716528 5.005353 2.186916 1.098131 3.515998 2.618644 4.094801 0.000000 2.547435 3.018145 5.629132 5.175873 2.179231 1.099677 2.763990 3.318317 4.638342 1.816773 0.000000 3.075936 2.548008 5.344582 3.861807 2.172362 2.764761 1.099753 3.351876 3.991064 3.829525 2.856420 0.000000 4.393576 2.561528 4.078071 2.182955 2.182372 3.515354 1.096004 2.708564 2.677296 4.357290 3.823500 1.828809 0.000000 3.983048 4.744350 2.424275 3.362782 2.138615 2.665633 3.523606 1.095380 2.174346 2.340318 3.594655 4.240698 3.796420 0.000000 6.868255 6.146669 0.995587 2.391495 4.467365 5.701089 5.017183 3.225362 1.969377 5.682803 6.489123 5.921311 4.456779 3.412472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6498167 0.4561887 0.2866105</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= 104 104 104 104 104 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= 2080 NPrTT= 10047 LenC2= 2041 LenP2D= 7418.</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= 104 RedAO= T EigKep= 1.86D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 104 104 104 104 104 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">-370.710369063218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.682106993546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028262069672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.819594985615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137487992069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.787736076090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031858909525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.876572070311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088835994221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893394888226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016822817915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893704755079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309866852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893826353139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121598061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893836347719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009994579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837092906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000745187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837145161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837147791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837147877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837147893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.893837147895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-370.893837148</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">3.519204383494e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.631052217884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.211141202557e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52276 IEndB=       52276 NGot=   939524096 MDV=   924563291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563291 LenY=   924552034</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=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.08092265e-01 -5.88239827e-01 -4.33388477e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">35 35 8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016240942 -0.009606239 0.015104063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360238 0.020515856 -0.011778636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011634690 -0.022609754 -0.018021634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015556011 0.048400135 0.049739905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015563755 0.008397005 0.001085678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004435695 0.008037805 -0.028269766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011259285 -0.009019970 0.033935611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010014594 -0.014740417 -0.007289641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007996582 -0.031087101 -0.029943709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321043 -0.000074794 0.005594281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002220066 -0.003227170 0.005416157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701725 0.000258775 -0.006945872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008583518 -0.000610382 -0.010268597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734748 0.002660463 0.000296274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259877 0.002705789 0.001345886</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049739905</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016582413</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">-370.904616594491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904649856364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033261873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904649775847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650059016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650158083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650180344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650181187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650181280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904650181284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-370.904650181</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">3.514980613976e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.615912367229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.137595337682e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52276 IEndB=       52276 NGot=   939524096 MDV=   924563291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563291 LenY=   924552034</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=   5460 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="104">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="104">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="104">-18.828593 -18.786055 -10.060664 -9.979191 -9.978358 -9.966849 -9.955543 -1.034154 -0.953795 -0.808334 -0.756438 -0.739809 -0.679240 -0.642559 -0.594543 -0.512448 -0.484020 -0.455377 -0.436091 -0.420709 -0.409656 -0.391168 -0.379676 -0.377880 -0.355456 -0.354559 -0.294765 -0.274942 -0.262226 -0.260996 -0.257673 -0.251898 -0.246214 -0.138172 -0.079345 -0.048060 0.004121 0.025137 0.029909 0.035978 0.043575 0.051623 0.054915 0.060765 0.095165 0.114971 0.115834 0.135377 0.151737 0.167180 0.177846 0.186192 0.206965 0.223749 0.255901 0.271420 0.275782 0.317715 0.322964 0.326894 0.336586 0.341068 0.377665 0.393885 0.407415 0.408308 0.423659 0.425767 0.449378 0.458001 0.465171 0.472460 0.490293 0.493855 0.534419 0.585773 0.608921 0.634137 0.660034 0.733628 0.759114 0.761692 0.849124 0.888412 0.911502 0.929314 0.983212 1.027867 1.101771 1.102749 1.135054 1.241040 1.284983 1.549125 1.688541 5.896382 6.569067 22.280788 22.454765 22.546773 22.583727 22.672774 41.433405 41.515442</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="104">29.116155 29.117130 15.957779 15.957137 15.957226 15.956762 15.954194 2.507185 2.848929 1.293204 0.698224 1.035088 1.412325 1.249197 1.710212 1.579422 1.321896 1.211881 1.997029 1.424171 1.451114 1.202764 1.210471 1.340596 1.989629 1.178586 2.344296 1.248042 0.731893 1.143154 1.232774 0.822949 1.547615 1.608342 1.312744 1.737095 1.422393 1.399309 0.408000 0.469164 0.441783 0.548569 0.468267 0.390025 1.275065 1.578182 0.997302 2.062177 1.483844 1.219584 1.207116 1.503535 1.248490 1.285029 1.292065 1.516183 1.570080 1.517790 1.503403 1.490176 1.876840 1.430668 1.435043 1.715306 1.684364 2.264419 1.469591 1.457260 1.342260 1.391109 1.582304 1.673472 1.213653 1.304743 3.292379 2.574660 2.263187 2.613769 1.823296 2.614789 2.942934 2.720327 2.907974 3.070842 2.858980 2.949598 3.008214 2.814575 2.676170 2.601380 2.693652 2.669369 2.734755 4.839156 5.164193 2.956008 3.101013 57.402897 57.400319 57.382429 57.395833 57.390913 105.854837 105.842395</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.514980613976D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT449.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T02:44:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.041246 0.028312 -0.426075 -0.224524 0.595172 -0.846031 -0.871733 -0.393856 0.182657 0.302955 0.305545 0.300452 0.354425 0.266201 0.385253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.96685 -9.95554 -1.03415 -0.95379 -0.80833 -0.75644 -0.73981 -0.67924 -0.64256 -0.59454 -0.51245 -0.48402 -0.45538 -0.43609 -0.42071 -0.40966 -0.39117 -0.37968 -0.37788 -0.35546 -0.35456 -0.29477 -0.27494 -0.26223 -0.26100 -0.25767 -0.25190 -0.24621</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.13817 -0.07935 -0.04806 0.00412 0.02514 0.02991 0.03598 0.04357 0.05162 0.05491 0.06076 0.09516 0.11497 0.11583 0.13538 0.15174 0.16718 0.17785 0.18619 0.20697 0.22375 0.25590 0.27142 0.27578 0.31771 0.32296 0.32689 0.33659 0.34107 0.37766 0.39389 0.40741 0.40831 0.42366 0.42577 0.44938 0.45800 0.46517 0.47246 0.49029 0.49386 0.53442 0.58577 0.60892 0.63414 0.66003 0.73363 0.75911 0.76169 0.84912 0.88841 0.91150 0.92931 0.98321 1.02787 1.10177 1.10275 1.13505 1.24104 1.28498 1.54913 1.68854 5.89638 6.56907 22.28079 22.45477 22.54677 22.58373 22.67277 41.43340 41.51544</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="104">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="104">-18.82859 -18.78606 -10.06066 -9.97919 -9.97836 -9.96685 -9.95554 -1.03415 -0.95379 -0.80833 -0.75644 -0.73981 -0.67924 -0.64256 -0.59454 -0.51245 -0.48402 -0.45538 -0.43609 -0.42071 -0.40966 -0.39117 -0.37968 -0.37788 -0.35546 -0.35456 -0.29477 -0.27494 -0.26223 -0.26100 -0.25767 -0.25190 -0.24621 -0.13817 -0.07935 -0.04806 0.00412 0.02514 0.02991 0.03598 0.04357 0.05162 0.05491 0.06076 0.09516 0.11497 0.11583 0.13538 0.15174 0.16718 0.17785 0.18619 0.20697 0.22375 0.25590 0.27142 0.27578 0.31771 0.32296 0.32689 0.33659 0.34107 0.37766 0.39389 0.40741 0.40831 0.42366 0.42577 0.44938 0.45800 0.46517 0.47246 0.49029 0.49386 0.53442 0.58577 0.60892 0.63414 0.66003 0.73363 0.75911 0.76169 0.84912 0.88841 0.91150 0.92931 0.98321 1.02787 1.10177 1.10275 1.13505 1.24104 1.28498 1.54913 1.68854 5.89638 6.56907 22.28079 22.45477 22.54677 22.58373 22.67277 41.43340 41.51544</array>
                        <matrix cols="104"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="104">-0.00001 -0.00003 -0.00017 -0.00035 0.00006 -0.00007 -0.00010 0.00015 0.00040 0.17481 0.39253 0.27500 0.24660 0.19305 0.10882 0.05644 0.01334 0.00048 0.01954 -0.04618 0.02589 0.06753 -0.05907 0.03368 -0.00937 0.06211 -0.00178 -0.00259 -0.00025 -0.00068 -0.00308 -0.00387 -0.00132 -0.06707 -0.11974 -0.09001 -0.02862 0.00435 0.00827 0.06237 -0.00591 0.01091 -0.01391 0.01159 0.04004 0.02167 0.03935 0.00896 0.02423 -0.01357 0.04100 -0.01596 -0.01153 0.00573 0.04588 -0.01507 0.02218 0.05965 -0.02087 -0.00657 -0.02615 -0.03266 0.05735 0.05247 -0.10031 0.00414 0.02323 -0.08274 0.01031 0.00560 0.04257 0.01074 -0.01659 0.03263 0.01238 -0.00610 -0.09915 0.03171 0.06700 0.02298 0.00433 0.01296 -0.02372 -0.04050 0.01197 0.00096 0.04864 0.01863 0.03491 0.03667 0.03241 -0.00710 0.00468 -0.01105 0.00382 -1.65991 1.40470 0.03384 -0.00396 -0.00898 -0.00086 -0.01641 0.00321 0.00200 0.00003 0.00011 0.00037 0.00081 0.00167 0.00023 0.00042 -0.00157 -0.00147 0.09060 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                               dictRef="x:label"
                               size="104">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="104">1.21603 0.76915 1.18424 1.29835 1.15926 0.41449 0.50013 0.38908 0.02391 0.02497 0.02117 1.21563 0.77008 1.36753 1.04327 1.23257 0.55287 0.30592 0.45073 0.02786 0.01929 0.02459 1.13238 0.85936 0.95528 0.89443 1.02497 1.18608 1.22881 0.24234 0.42671 0.47094 1.13254 0.85915 0.97685 0.85879 1.26088 1.07802 1.03377 0.42076 0.31932 0.30613 1.17452 0.81403 0.76767 0.34023 0.89436 0.83973 0.80015 -0.13293 -0.10470 0.02180 1.17443 0.81411 0.72527 0.89646 0.83158 0.94392 0.82482 0.13448 0.28446 0.17691 1.17440 0.81409 0.72119 0.92399 1.01239 0.73939 0.85798 0.33234 0.08786 0.16159 1.17440 0.81404 0.75790 0.55917 0.87986 0.89579 0.83287 0.05110 0.15779 0.24571 1.17465 0.81397 0.80832 0.23323 0.88455 0.77133 0.78317 0.12644 0.09465 0.12658 0.51000 0.19110 0.50461 0.18543 0.50533 0.19191 0.50057 0.14709 0.50840 0.23145 0.47158 0.14183</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 Br O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.000775 -0.010325 -0.421292 -0.246212 0.585125 -0.806450 -0.825225 -0.368640 0.183099 0.298905 0.309953 0.302755 0.352339 0.260150 0.386594</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.02277977e-01 -6.98466336e-01 -4.66768937e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7683 -1.7753 -1.1864</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2693</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.6679 -77.7509 -70.8558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0687 0.9538 0.4681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4236 -4.6594 2.2358 -5.0687 0.9538 0.4681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">189.3536 -64.7907 -17.4566 49.8592 -31.4495 -12.3905 32.2399 -18.4906 -7.2205 -5.7746</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1767.2433 -1211.1976 -242.6338 -49.7131 28.8034 49.4917 -0.0834 40.0504 26.4434 -505.1846 -348.4521 -227.4228 -13.8685 25.1503 19.6140</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">-370.9046502</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.12E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.14E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8018856,-3.4641132,1.6622276,-3.7684447,0.7091503,0.3480072</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H6Br2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.302278 -0.6984663 -0.4667689</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="-3.32146668"
                        y3="-1.04354756"
                        z3="0.64800597">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015049 0.000007444 0.000005437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005428 0.000026791 -0.000035092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015280 -0.000036290 0.000014253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038173 0.000063208 -0.000022102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000095569 0.000019853 0.000006870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000628 -0.000035183 0.000085180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021246 -0.000030058 -0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000079851 0.000001021 -0.000092281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000219157 -0.000023112 0.000135659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001426 0.000004574 -0.000027424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004069 -0.000003953 -0.000038735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011639 0.000013925 0.000018245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030625 0.000012131 -0.000001849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005920 0.000017761 -0.000022305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025528 -0.000038111 -0.000024856</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.76139706"
                        y3="2.94335075"
                        z3="-0.3212516"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.57199628"
                        y3="-1.59606565"
                        z3="-0.4317957"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.17289737"
                        y3="0.21143906"
                        z3="0.97253948"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70565915"
                        y3="0.03680314"
                        z3="-0.10961422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.03344153"
                        y3="-0.26340587"
                        z3="-0.74732337"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63290703"
                        y3="1.23020416"
                        z3="0.80101827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36271314"
                        y3="-0.7798034"
                        z3="-0.38757032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.73608265"
                        y3="-0.62438247"
                        z3="0.14105575"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.97903191"
                        y3="-1.02892328"
                        z3="-1.53276298"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55016584"
                        y3="0.64072771"
                        z3="-1.10063291"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.50012859"
                        y3="1.29338381"
                        z3="1.47436183"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.32292625"
                        y3="1.31350573"
                        z3="1.3307996"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22963426"
                        y3="-1.63791126"
                        z3="-1.05525181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.49444783"
                        y3="-1.48477284"
                        z3="-0.074179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.86029999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/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">000277806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-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(C5H6Br2O2)]</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="-3.32147"
                        y3="-1.04355"
                        z3="0.64801"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.7614"
                        y3="2.94335"
                        z3="-0.32125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5720"
                        y3="-1.59607"
                        z3="-0.4318"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.1729"
                        y3="0.21144"
                        z3="0.97254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70566"
                        y3="0.0368"
                        z3="-0.10961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.03344"
                        y3="-0.26341"
                        z3="-0.74732"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63291"
                        y3="1.2302"
                        z3="0.80102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36271"
                        y3="-0.7798"
                        z3="-0.38757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.73608"
                        y3="-0.62438"
                        z3="0.14106"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.97903"
                        y3="-1.02892"
                        z3="-1.53276"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55017"
                        y3="0.64073"
                        z3="-1.10063"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.50013"
                        y3="1.29338"
                        z3="1.47436"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.32293"
                        y3="1.31351"
                        z3="1.3308"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22963"
                        y3="-1.63791"
                        z3="-1.05525"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.49445"
                        y3="-1.48477"
                        z3="-0.07418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C5H6Br2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.86029999999994</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/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/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-19795.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=000277806-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">000277806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000270 0.000064 0.021438 0.007751</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.469159e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">379.7501250908</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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="-3.321467"
                                 y3="-1.043548"
                                 z3="0.648006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.761397"
                                 y3="2.943351"
                                 z3="-0.321252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.571996"
                                 y3="-1.596066"
                                 z3="-0.431796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.172897"
                                 y3="0.211439"
                                 z3="0.972539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.705659"
                                 y3="0.036803"
                                 z3="-0.109614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.033442"
                                 y3="-0.263406"
                                 z3="-0.747323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.632907"
                                 y3="1.230204"
                                 z3="0.801018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.362713"
                                 y3="-0.779803"
                                 z3="-0.38757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.736083"
                                 y3="-0.624382"
                                 z3="0.141056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.979032"
                                 y3="-1.028923"
                                 z3="-1.532763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.550166"
                                 y3="0.640728"
                                 z3="-1.100633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.500129"
                                 y3="1.293384"
                                 z3="1.474362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.322926"
                                 y3="1.313506"
                                 z3="1.3308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.229634"
                                 y3="-1.637911"
                                 z3="-1.055252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.494448"
                                 y3="-1.484773"
                                 z3="-0.074179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Br2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.86029999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.836195 0.000000 6.016989 5.632942 0.000000 5.645206 4.212757 2.323470 0.000000 2.929778 2.914776 3.676015 3.080201 0.000000 2.052943 3.476050 4.804748 4.569102 1.503265 0.000000 3.524445 2.052041 4.447363 2.989956 1.502914 2.567047 0.000000 3.836035 3.889717 2.355668 2.471684 1.373144 2.477427 2.538529 0.000000 5.100148 4.379481 1.403951 1.257286 2.542067 3.889581 3.080122 1.479779 0.000000 2.560879 4.327742 4.716528 5.005352 2.186917 1.098131 3.515998 2.618644 4.094802 0.000000 2.547436 3.018145 5.629133 5.175872 2.179232 1.099677 2.763990 3.318318 4.638343 1.816773 0.000000 3.075937 2.548008 5.344582 3.861807 2.172362 2.764761 1.099754 3.351876 3.991065 3.829525 2.856420 0.000000 4.393576 2.561528 4.078072 2.182956 2.182373 3.515354 1.096004 2.708564 2.677296 4.357290 3.823500 1.828810 0.000000 3.983048 4.744350 2.424275 3.362782 2.138614 2.665633 3.523606 1.095381 2.174346 2.340318 3.594655 4.240698 3.796421 0.000000 6.868255 6.146669 0.995587 2.391496 4.467365 5.701090 5.017183 3.225362 1.969377 5.682803 6.489123 5.921312 4.456779 3.412472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H6Br2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.807549"
                                 y3="0.456499"
                                 z3="-0.203369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.172765"
                                 y3="-2.270158"
                                 z3="0.13013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.505073"
                                 y3="3.189719"
                                 z3="0.510566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.678049"
                                 y3="1.481727"
                                 z3="-1.055113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.088199"
                                 y3="0.433041"
                                 z3="0.241255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.175423"
                                 y3="0.140307"
                                 z3="1.001106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.512689"
                                 y3="-0.564225"
                                 z3="-0.799906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.785957"
                                 y3="1.579334"
                                 z3="0.532238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.047844"
                                 y3="2.014475"
                                 z3="-0.106541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.33308"
                                 y3="0.804421"
                                 z3="1.861332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.264896"
                                 y3="-0.917804"
                                 z3="1.286913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.331988"
                                 y3="-0.911022"
                                 z3="-1.412859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.363797"
                                 y3="-0.226372"
                                 z3="-1.402148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.408038"
                                 y3="2.263812"
                                 z3="1.299392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.35501"
                                 y3="3.475855"
                                 z3="0.078214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Br2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.86029999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6498167 0.4561886 0.2866105</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= 2080 NPrTT= 10047 LenC2= 2041 LenP2D= 7418.</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= 104 RedAO= T EigKep= 1.86D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 104 104 104 104 104 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">-370.726306036670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.657511069901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068794966769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.802926583260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145415513360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.795693523338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007233059923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.885694685445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090001162108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.903982497258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018287811813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904404147175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421649917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904646643073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242495898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904659970551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013327477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661377435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001406884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661428024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661431358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661431597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661431625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-370.904661431625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-370.904661432</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">3.514979883151e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.615912136731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.137593618938e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888834.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52444 IEndB=       52444 NGot=   939524096 MDV=   924563123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563123 LenY=   924551866</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=   5460 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= 939523838 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=15873423.</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= 5460 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">46 vectors produced by pass 0 Test12= 4.88D-15 2.08D-09 XBig12= 2.32D+02 8.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 46 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.88D-15 2.08D-09 XBig12= 7.45D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.88D-15 2.08D-09 XBig12= 2.37D-01 5.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.88D-15 2.08D-09 XBig12= 1.94D-04 1.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.88D-15 2.08D-09 XBig12= 3.03D-08 1.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.88D-15 2.08D-09 XBig12= 3.15D-12 1.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.88D-15 2.08D-09 XBig12= 4.19D-16 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 221 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 98.15 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">117.538 10.890 112.485 6.085 0.399 64.416</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">199.894 26.287 210.708 16.174 7.158 121.577</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">PT352.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T02:45:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.82859 -18.78606 -10.06067 -9.97919 -9.97836 -9.96686 -9.95554 -1.03415 -0.95379 -0.80834 -0.75645 -0.73981 -0.67924 -0.64256 -0.59454 -0.51245 -0.48402 -0.45538 -0.43609 -0.42071 -0.40966 -0.39117 -0.37968 -0.37788 -0.35546 -0.35456 -0.29477 -0.27494 -0.26223 -0.26100 -0.25768 -0.25191 -0.24622</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.13818 -0.07935 -0.04806 0.00414 0.02514 0.02991 0.03600 0.04357 0.05162 0.05501 0.06075 0.09516 0.11497 0.11583 0.13538 0.15174 0.16718 0.17784 0.18619 0.20695 0.22375 0.25588 0.27143 0.27578 0.31771 0.32296 0.32686 0.33658 0.34110 0.37769 0.39386 0.40739 0.40831 0.42364 0.42576 0.44935 0.45801 0.46517 0.47248 0.49031 0.49387 0.53442 0.58576 0.60891 0.63414 0.66000 0.73364 0.75911 0.76170 0.84912 0.88841 0.91151 0.92930 0.98320 1.02786 1.10175 1.10273 1.13507 1.24104 1.28496 1.54914 1.68854 5.89637 6.56906 22.28078 22.45476 22.54677 22.58372 22.67277 41.43340 41.51544</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br O O C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.000778 -0.010363 -0.421288 -0.246200 0.585056 -0.806376 -0.825184 -0.368612 0.183083 0.298895 0.309941 0.302754 0.352343 0.260132 0.386597</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Br Br O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.000778 -0.010363 -0.034692 -0.246200 0.585056 -0.197540 -0.170087 -0.108480 0.183083</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">6.05782445e-02 7.23743675e-01 5.19107766e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.17538326e+02 1.08903359e+01 1.12484585e+02 6.08466536e+00 3.98770107e-01 6.44161667e+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">-7.6749 -0.0004 -0.0003 0.0002 4.4341 11.6256 32.5660 41.2557 58.5975</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">32.5072 41.2476 58.5953 105.4180 149.8729 200.3777 217.6705 324.1766 339.7896 460.0168 478.6202 538.1152 603.8112 632.0760 674.2112 705.4388 837.8411 873.0060 901.1202 916.2554 952.7156 1050.2081 1098.6394 1133.2445 1209.4016 1216.0917 1245.4364 1292.5584 1378.0932 1447.6162 1454.2874 1629.9341 1643.9286 3069.5042 3071.7140 3152.1552 3159.6616 3172.3342 3521.7253</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">14.8430 9.2010 14.9268 6.7541 6.7405 5.0633 3.7236 3.3183 4.0341 6.0343 3.9248 4.0750 1.3035 4.3041 4.2766 3.4689 3.1482 1.7486 1.6139 1.8701 2.7415 2.0557 1.1936 1.1517 1.5290 1.1684 1.2276 2.5600 1.7753 1.1514 1.1224 7.5046 7.4771 1.0571 1.0580 1.0932 1.1094 1.1101 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0092 0.0092 0.0302 0.0442 0.0892 0.1198 0.1039 0.2055 0.2744 0.7524 0.5297 0.6952 0.2800 1.0132 1.1454 1.0171 1.3021 0.7852 0.7721 0.9250 1.4661 1.3359 0.8488 0.8714 1.3176 1.0181 1.1219 2.5199 1.9865 1.4216 1.3987 11.7468 11.9056 5.8680 5.8815 6.3995 6.5259 6.5820 7.7763</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">1.0334 0.3714 1.3878 2.3639 4.7801 0.7608 3.5924 6.2506 5.2476 29.3649 49.4957 17.3910 100.6557 15.9045 80.4211 16.8979 4.7605 3.2624 21.2516 15.7248 41.4989 414.2312 8.2409 7.8075 6.3262 27.9339 7.4737 47.8169 63.9721 48.7205 3.4811 174.3947 92.5244 6.4204 7.5283 2.5148 2.1151 9.1778 62.9849</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">35 35 8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">-0.12 0.20 -0.01 0.27 0.02 0.03 -0.06 -0.23 0.04 -0.14 -0.16 -0.04 -0.13 -0.15 -0.03 -0.14 -0.15 -0.06 -0.12 -0.16 -0.03 -0.11 -0.17 -0.01 -0.11 -0.18 0.00 -0.08 -0.27 0.04 -0.24 -0.19 -0.22 -0.15 -0.33 0.11 -0.24 -0.08 -0.15 -0.10 -0.18 0.01 -0.05 -0.24 0.04 0.08 0.12 0.01 -0.01 -0.15 0.00 -0.36 0.28 -0.16 0.00 0.09 0.08 0.05 -0.11 0.03 0.04 -0.17 -0.01 0.12 -0.08 0.03 -0.06 -0.04 0.02 -0.12 0.10 -0.01 0.06 -0.28 0.09 -0.02 -0.20 -0.16 0.17 -0.03 -0.06 0.18 -0.07 0.12 -0.14 -0.06 -0.01 -0.41 0.38 -0.18 0.09 0.03 -0.04 -0.03 -0.06 0.08 0.15 -0.20 0.30 -0.42 0.47 -0.48 0.03 -0.05 0.01 0.03 -0.09 0.00 0.07 -0.04 0.03 -0.02 -0.02 0.01 -0.12 0.12 -0.09 0.02 -0.14 0.04 0.01 -0.11 -0.07 0.11 -0.03 -0.03 0.10 -0.04 0.07 0.00 -0.09 0.09 0.07 -0.10 0.22 -0.12 0.01 0.06 0.00 -0.04 0.04 0.03 0.00 0.15 0.22 0.13 0.02 0.06 0.01 -0.24 0.08 -0.05 -0.21 0.21 -0.04 -0.13 -0.02 0.06 -0.24 0.08 0.07 -0.04 0.15 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               <property>
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                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.86029999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1,8H,2-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,9,1,2,3,4/E:(2,3)(6,7)/CRV:1.3,4.3,5.3,9.1/rA:15BrBrOO1C3CCC3C3HHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s8;s6;s6;s7;s7;s8;s3;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
