<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092757</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.0989"
                        y3="-0.8770"
                        z3="0.1873"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.6613"
                        y3="1.7003"
                        z3="-0.5172"/>
                  <atom elementType="F" id="a3" x3="1.7859" y3="0.2842" z3="0.5515"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.8203"
                        y3="-0.8682"
                        z3="-1.0238"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5619"
                        y3="0.2664"
                        z3="0.5230"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7159"
                        y3="-0.5057"
                        z3="0.2791"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.6290"
                        y3="0.6004"
                        z3="1.5617"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7882"
                        y3="-1.4070"
                        z3="0.8951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
               </bondArray>
               <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.37520639999997</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/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16578.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=000092757.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092757</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">1 2 3 4 5 6 7 8</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">79 35 19 19 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">78.9183361 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">3 3 1 1 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">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="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 2 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">5 5 6 6 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.9448 1.7743 1.3576 1.3564 1.5127 1.0931 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">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="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 6 3 3 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 6 7 6 7 7 4 5 8 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">109.2483 109.8558 107.1656 111.4252 107.861 111.1615 106.7124 109.6597 108.3162 110.8723 108.3953 112.675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">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="9">D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 1 1 2 2 2 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">3 4 8 3 4 8 3 4 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="9">-178.2609 64.1556 -57.5352 60.5259 -57.0576 -178.7484 -59.8188 -177.4023 60.9069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">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">38</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">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</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= 946 NPrTT= 4487 LenC2= 920 LenP2D= 3385.</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= 73 RedAO= T EigKep= 6.36D-03 NBF= 73</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 38</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="18">0.00519 0.05820 0.06341 0.07467 0.08733 0.14217 0.16084 0.18087 0.23140 0.23653 0.24182 0.24373 0.26727 0.30120 0.34385 0.34564 0.42120 0.54035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-5.79389077D-06 EMin= 5.18979676D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00338422 0.00000596 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000640 0.00000160 0.00000160</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="28">R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="28">3.79638 3.49240 2.70630 2.68321 2.90165 2.07515 2.08784 1.95970 1.90129 1.85073 1.95054 1.87200 1.92693 1.87185 1.89287 1.88604 1.95408 1.89188 1.96378 -2.98433 1.23694 -0.89898 1.12332 -0.93859 -3.07451 -0.95874 -3.02065 1.12662</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="28">-0.00017 -0.00016 0.00045 -0.00080 -0.00064 -0.00008 -0.00006 -0.00020 0.00030 -0.00001 0.00015 -0.00012 -0.00013 0.00019 -0.00023 -0.00015 -0.00001 -0.00010 0.00029 0.00009 0.00000 -0.00008 0.00003 -0.00005 -0.00014 0.00018 0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="28">-0.00015 0.00041 0.00179 0.00069 -0.00143 -0.00021 -0.00053 -0.00038 0.00015 0.00073 -0.00044 -0.00073 0.00075 -0.00033 -0.00001 -0.00061 -0.00008 -0.00076 0.00169 0.00291 0.00338 0.00318 0.00360 0.00406 0.00387 0.00431 0.00477 0.00458</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="28">-0.00112 -0.00053 0.00009 -0.00180 -0.00128 -0.00007 0.00020 -0.00021 0.00152 0.00010 0.00092 -0.00125 -0.00121 0.00119 -0.00148 -0.00190 0.00054 0.00068 0.00089 0.00270 0.00185 -0.00011 0.00123 0.00039 -0.00157 0.00301 0.00217 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="28">-0.00127 -0.00012 0.00187 -0.00110 -0.00271 -0.00028 -0.00033 -0.00059 0.00167 0.00083 0.00047 -0.00198 -0.00046 0.00085 -0.00149 -0.00251 0.00046 -0.00008 0.00258 0.00561 0.00523 0.00308 0.00483 0.00445 0.00230 0.00732 0.00694 0.00479</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="28">3.79511 3.49228 2.70818 2.68211 2.89894 2.07487 2.08751 1.95911 1.90296 1.85156 1.95101 1.87001 1.92648 1.87270 1.89138 1.88352 1.95454 1.89180 1.96635 -2.97872 1.24217 -0.89590 1.12815 -0.93414 -3.07221 -0.95142 -3.01371 1.13140</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">0.000805 0.000253 0.009374 0.003385</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">-4.149717e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 2 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">5 5 6 6 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">2.009 1.8481 1.4321 1.4199 1.5355 1.0981 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 6 3 3 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 6 7 6 7 7 4 5 8 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">112.2825 108.9361 106.0391 111.7576 107.2575 110.4051 107.2491 108.4534 108.0619 111.9604 108.3969 112.5161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">D1 D2 D3 D4 D5 D6 D7 D8</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 1 1 2 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">3 4 8 3 4 8 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="8">-170.9897 70.8715 -51.5077 64.3615 -53.7772 -176.1565 -54.9316 -173.0703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.0989"
                                 y3="-0.8770"
                                 z3="0.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.6613"
                                 y3="1.7003"
                                 z3="-0.5172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="1.7859" y3="0.2842" z3="0.5515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.8203"
                                 y3="-0.8682"
                                 z3="-1.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5619"
                                 y3="0.2664"
                                 z3="0.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7159"
                                 y3="-0.5057"
                                 z3="0.2791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.6290"
                                 y3="0.6004"
                                 z3="1.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.7882"
                                 y3="-1.4070"
                                 z3="0.8951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.37520639999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 3.034055 0.000000 4.070958 3.022622 0.000000 3.160470 3.008151 2.177609 0.000000 1.944846 1.774251 2.348040 2.364399 0.000000 2.840667 2.719781 1.357587 1.356412 1.512745 0.000000 2.496456 2.352158 2.636708 3.307879 1.093140 2.162701 0.000000 3.019475 3.708228 1.993395 1.993367 2.182085 1.094086 2.546069 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6054322 1.2198510 0.9603312</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.21022 -7.03667 -7.02174 -7.02119 -1.19675 -1.12924 -0.85933 -0.76927 -0.70241 -0.59811 -0.53685 -0.52017 -0.50094 -0.44134 -0.41613 -0.38306 -0.37450 -0.35827 -0.33107 -0.30147 -0.29108 -0.27505 -0.27083</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.08221 -0.03878 0.02414 0.03409 0.04816 0.06398 0.10441 0.11087 0.14770 0.16078 0.25302 0.29214 0.29858 0.31037 0.31742 0.34644 0.40164 0.43592 0.44532 0.55394 0.60387 0.68016 0.68909 0.75801 0.81397 0.86430 0.90009 0.90982 0.95672 0.99873 1.02104 1.08960 1.13673 1.74654 1.98534 5.83134 5.86682 5.88424 6.21499 8.66340 22.30915 22.49553 52.89069 52.97386 217.53620</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="73">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="73">-100.72987 -24.30662 -24.30202 -10.09412 -10.03228 -9.21022 -7.03667 -7.02174 -7.02119 -1.19675 -1.12924 -0.85933 -0.76927 -0.70241 -0.59811 -0.53685 -0.52017 -0.50094 -0.44134 -0.41613 -0.38306 -0.37450 -0.35827 -0.33107 -0.30147 -0.29108 -0.27505 -0.27083 -0.08221 -0.03878 0.02414 0.03409 0.04816 0.06398 0.10441 0.11087 0.14770 0.16078 0.25302 0.29214 0.29858 0.31037 0.31742 0.34644 0.40164 0.43592 0.44532 0.55394 0.60387 0.68016 0.68909 0.75801 0.81397 0.86430 0.90009 0.90982 0.95672 0.99873 1.02104 1.08960 1.13673 1.74654 1.98534 5.83134 5.86682 5.88424 6.21499 8.66340 22.30915 22.49553 52.89069 52.97386 217.53620</array>
                     <matrix cols="73"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="73">-0.00002 -0.00007 0.00007 -0.00044 -0.00014 -0.00048 0.00015 0.00006 0.00002 0.00374 0.00346 0.22382 0.46219 -0.26594 -0.14717 0.04849 -0.05552 -0.07750 0.09711 0.11317 0.02966 0.02714 -0.00669 -0.00718 -0.00102 0.00273 -0.00035 0.01663 -0.18066 -0.04925 -0.01929 0.00062 0.00051 0.01498 -0.02629 -0.03263 -0.04725 -0.04519 0.02985 0.08180 0.03543 0.03794 0.02832 0.09576 -0.10407 0.01173 0.00710 -0.11883 -0.05084 -0.02186 -0.01899 0.03474 -0.05050 -0.07492 -0.00660 0.02350 -0.03484 -0.00083 -0.00697 0.05297 0.04981 0.07014 -0.00583 0.69468 -0.09589 -0.12752 -2.04274 0.18242 0.05232 -0.00711 -0.01429 0.00104 0.01112 0.00003 0.00020 -0.00011 0.00111 0.00257 0.00056 -0.00048 0.00057 0.00055 -0.00305 0.00018 0.10374 0.29156 -0.19895 -0.12891 0.03963 -0.05279 -0.09410 0.13592 0.15941 0.03219 0.00214 -0.00786 -0.01688 0.01848 0.01698 -0.01416 0.03263 -0.49401 -0.17838 -0.10411 0.02350 -0.01019 0.19978 -0.09041 -0.29644 -0.17177 -0.24387 0.34527 0.35988 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                        <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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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="73">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="73">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  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   H  1S|2S|8   H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="73">1.21718 0.76615 1.07428 1.21489 1.36496 0.28891 0.38380 0.50611 0.02377 0.01993 0.02004 0.74385 1.22400 0.97435 1.01138 1.09435 0.90836 1.80307 1.78863 1.79612 0.22694 0.22831 0.22747 0.93141 0.74605 0.84409 0.93864 0.63156 0.76683 1.13096 0.86132 1.02621 0.90765 1.21773 1.32261 1.39799 0.37231 0.42423 0.49060 1.13096 0.86133 1.02660 0.90670 1.40791 1.40223 1.12886 0.49274 0.47289 0.30885 1.17444 0.81398 0.73086 0.86394 0.83730 0.80686 0.94413 0.13153 0.13501 0.29356 1.17457 0.81404 0.80360 0.34352 0.79691 0.91073 0.75598 0.02871 0.11094 0.05457 0.50619 0.13284 0.51746 0.26220</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4843 -0.8431 2.4058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.1629 -49.3009 -48.8863</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7816 0.3869 -1.2141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7129 1.1491 1.5638 -0.7816 0.3869 -1.2141</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.1859 -12.0082 4.3658 25.4417 -8.9233 -2.2496 24.9782 -0.7588 0.7327 -3.1751</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-620.3807 -370.9428 -133.8019 -10.3675 8.3968 -23.8228 16.6880 5.5419 25.2616 -159.0300 -131.4456 -83.1453 8.8093 6.1257 -11.4168</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.15346"
                                 y3="-0.942008"
                                 z3="0.277095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.671312"
                                 y3="1.768433"
                                 z3="-0.573596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.830064"
                                 y3="0.292563"
                                 z3="0.646322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.879067"
                                 y3="-0.858527"
                                 z3="-1.098267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.574746"
                                 y3="0.277551"
                                 z3="0.514254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.713454"
                                 y3="-0.52193"
                                 z3="0.271175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.616609"
                                 y3="0.629412"
                                 z3="1.553634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.75274"
                                 y3="-1.452095"
                                 z3="0.866084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.37520639999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 3.204204 0.000000 4.186760 3.150122 0.000000 3.330888 3.095137 2.296300 0.000000 2.008956 1.848099 2.408481 2.450403 0.000000 2.897533 2.806595 1.432114 1.419893 1.535486 0.000000 2.541814 2.413600 2.631139 3.388744 1.098120 2.177006 0.000000 3.008836 3.804261 2.062221 2.055957 2.208548 1.104838 2.584669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3786704 1.1257981 0.8925107</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= 73 73 73 73 73 MxSgAt= 8 MxSgA2= 8.</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">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</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">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</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">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</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= 946 NPrTT= 4487 LenC2= 917 LenP2D= 3348.</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= 73 RedAO= T EigKep= 7.12D-03 NBF= 73</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73</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= 73 73 73 73 73 MxSgAt= 8 MxSgA2= 8.</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">-750.101808187529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.113316965289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011508777760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.142133746393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028816781103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.146971845541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004838099149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147623914063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000652068522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147754559622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130645558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757451289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002891667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757921274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757930180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757933332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757933352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.147757933354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-750.147757933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.393647856386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.349548908045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.727514426065e+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=4578670.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35429 IEndB=       35429 NGot=   939524096 MDV=   935839617</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   935839617 LenY=   935833847</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=   2701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.90539442e-01 -3.31702381e-01 9.46511668e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="8">1 2 3 4 5 6 7 8</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="8">35 17 9 9 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018209074 -0.018353842 0.000981160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001921816 0.032048140 -0.018420448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043207551 0.033673357 0.016324907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553604 -0.017298867 -0.051097363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631694 -0.003190441 0.017075885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025695402 -0.019133412 0.024488421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529032 -0.000743169 0.003857987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675833 -0.007001767 0.006789452</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051097363</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020694462</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">-750.159243750347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159662370702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418620356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159631607539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030763164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680360473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048752934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680736212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680926719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680927724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680928171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680928184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159680928184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-750.159680928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.387978710612e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.328430117993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.626503825211e+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=4578670.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35429 IEndB=       35429 NGot=   939524096 MDV=   935839617</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   935839617 LenY=   935833847</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=   2701 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="73">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="73">-100.732852 -24.303496 -24.302735 -10.101120 -10.045655 -9.211350 -7.038191 -7.023158 -7.022455 -1.158162 -1.107173 -0.838679 -0.765994 -0.705406 -0.597466 -0.519601 -0.505087 -0.486370 -0.430820 -0.409195 -0.374513 -0.366202 -0.353827 -0.332754 -0.300415 -0.291969 -0.278796 -0.277434 -0.107246 -0.067391 0.012980 0.025311 0.036469 0.048513 0.054803 0.099829 0.138474 0.146720 0.249960 0.279145 0.300664 0.301625 0.308363 0.335055 0.400902 0.433731 0.446227 0.557786 0.605907 0.680894 0.689853 0.757349 0.817219 0.858320 0.902179 0.906246 0.949307 0.991433 1.009815 1.066143 1.116024 1.697621 1.957858 5.820650 5.862227 5.878661 6.077287 8.637576 22.295617 22.475695 52.867798 52.959197 217.508283</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="73">137.017022 37.168160 37.168005 15.963076 15.958786 21.398516 20.478437 20.498183 20.499034 3.444039 3.884266 1.887802 1.620351 1.990551 2.117807 1.690953 2.454420 2.073200 1.746627 1.757027 2.930943 3.151096 3.330024 2.832475 1.830542 2.244717 1.025181 1.237695 1.802690 2.468627 1.999677 0.766331 0.646915 2.601130 1.155407 1.485111 1.351517 1.631939 1.500415 2.068143 1.705305 1.575567 1.626206 1.782423 1.222237 1.076187 1.102371 2.629675 3.044460 3.197877 3.224420 3.203746 3.327430 3.112473 3.371731 3.192537 3.220702 3.438574 3.253120 2.860045 3.220552 6.227812 6.310889 13.734726 16.499118 16.426090 6.013091 34.699827 57.392334 57.379859 135.445837 135.439960 561.731905</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.387978710612D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT118.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T19:11:00.000+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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Br Cl F F C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.119969 0.114593 -0.151634 -0.139065 -0.731598 0.206428 0.360973 0.220334</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="23">-9.21135 -7.03819 -7.02316 -7.02245 -1.15816 -1.10717 -0.83868 -0.76599 -0.70541 -0.59747 -0.51960 -0.50509 -0.48637 -0.43082 -0.40920 -0.37451 -0.36620 -0.35383 -0.33275 -0.30041 -0.29197 -0.27880 -0.27743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.10725 -0.06739 0.01298 0.02531 0.03647 0.04851 0.05480 0.09983 0.13847 0.14672 0.24996 0.27915 0.30066 0.30162 0.30836 0.33505 0.40090 0.43373 0.44623 0.55779 0.60591 0.68089 0.68985 0.75735 0.81722 0.85832 0.90218 0.90625 0.94931 0.99143 1.00982 1.06614 1.11602 1.69762 1.95786 5.82065 5.86223 5.87866 6.07729 8.63758 22.29562 22.47570 52.86780 52.95920 217.50828</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="73">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="73">-100.73285 -24.30350 -24.30273 -10.10112 -10.04565 -9.21135 -7.03819 -7.02316 -7.02245 -1.15816 -1.10717 -0.83868 -0.76599 -0.70541 -0.59747 -0.51960 -0.50509 -0.48637 -0.43082 -0.40920 -0.37451 -0.36620 -0.35383 -0.33275 -0.30041 -0.29197 -0.27880 -0.27743 -0.10725 -0.06739 0.01298 0.02531 0.03647 0.04851 0.05480 0.09983 0.13847 0.14672 0.24996 0.27915 0.30066 0.30162 0.30836 0.33505 0.40090 0.43373 0.44623 0.55779 0.60591 0.68089 0.68985 0.75735 0.81722 0.85832 0.90218 0.90625 0.94931 0.99143 1.00982 1.06614 1.11602 1.69762 1.95786 5.82065 5.86223 5.87866 6.07729 8.63758 22.29562 22.47570 52.86780 52.95920 217.50828</array>
                        <matrix cols="73"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="73">-0.00002 -0.00008 0.00007 -0.00043 -0.00014 -0.00038 0.00016 0.00004 0.00001 0.00344 -0.00211 0.24037 0.45691 -0.27940 -0.14139 0.04031 -0.06262 -0.05707 0.08087 0.10443 0.02247 0.01890 -0.00648 -0.00796 -0.00104 0.00217 0.00386 -0.01366 -0.15720 -0.06763 -0.00858 0.00851 -0.01210 -0.03559 -0.01804 -0.02326 -0.05026 -0.04401 0.02256 0.07744 0.01388 0.05668 0.01842 0.11505 -0.09737 0.01415 0.00910 -0.10760 -0.05535 -0.01981 -0.02013 0.04065 -0.06789 -0.06657 0.02431 -0.00811 -0.03081 -0.00834 -0.00001 0.05241 0.03993 0.07260 -0.00205 -0.96700 -0.07867 -0.17287 -1.90908 0.12770 0.05097 -0.00586 -0.01511 0.00183 0.00817 0.00003 0.00021 -0.00012 0.00093 0.00208 0.00057 -0.00038 0.00064 0.00047 -0.00186 0.00049 0.12177 0.29089 -0.20603 -0.12560 0.03520 -0.06106 -0.06933 0.11124 0.14884 0.02159 -0.00616 -0.00522 -0.01398 0.01906 0.01642 -0.00271 -0.02994 -0.38449 -0.22351 -0.05317 0.07540 -0.07732 -0.21164 0.00044 -0.20676 -0.15472 -0.18480 0.27739 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0.74139 -1.20434 -0.35827 2.43480 0.25306 -0.92744 -0.60899 -0.49974 -0.27992 0.35785 -0.45103 -0.17629 0.38859 -0.60819 0.53842 0.11033 0.43223 -0.25561 -0.42482 -1.01118 0.11569 -0.19692 2.08788 -1.97457 0.46626 0.86784 -0.13051 -0.00152 -0.22260 -0.05919 -0.19806 -0.04649 -0.05965 0.05569 -0.07720 -0.03944 0.00000 0.00019 -0.00106 -0.00172 0.00063 0.00013 0.00017 -0.00170 0.00075 0.01097 -0.00635 -0.00127 0.00087 0.03407 -0.04640 -0.02819 0.02455 0.00325 -0.02255 0.04149 -0.09730 0.06022 0.06521 -0.03624 -0.06900 0.02040 -0.02236 -0.02387 -0.06181 -0.00693 0.39726 -0.25284 0.28465 -0.01689 -0.26630 0.28988 0.37874 -0.70602 -0.14275 1.30454 -1.50858 1.08616 0.01273 -1.23369 -0.05557 0.34567 0.16544 0.39938 0.48062 0.22259 0.50705 -0.23297 -0.08383 -0.72445 -0.82801 0.89773 0.79573 -0.95123 -0.52835 -0.93038 0.83059 0.67924 -0.54823 -0.08142 0.05729 0.16581 -0.09166 0.00112 0.07107 -0.07463 0.08317 0.06453 -0.00171 -0.00001 0.00004 -0.00001 -0.00034 -0.00046 -0.00040 0.00010 0.00004 0.00011 0.00312 0.00199 0.06520 0.01100 0.05884 0.14340 -0.08822 -0.07477 0.12069 0.16140 -0.00085 -0.02454 0.04062 -0.04236 0.00644 -0.03545 -0.06804 -0.09023 -0.03534 -0.01339 0.00026 -0.12634 0.01249 -0.02042 0.00884 0.03142 -0.02886 0.10282 -0.06573 0.01439 -0.00592 -0.07420 0.03591 -0.14766 -0.00458 -0.06686 0.02089 0.01602 -0.29862 -0.15180 0.11974 -0.04673 0.09563 0.20028 0.11068 -0.08765 0.21626 0.44970 0.13144 0.45876 0.98374 0.79480 0.07131 0.03269 0.07187 -0.00787 0.01918 0.11510 0.02582 0.02605 0.01562 0.00436 -0.00225 0.00601 0.00003 -0.00007 0.00015 0.00091 0.00475 0.00081 -0.00060 -0.00105 -0.00174 -0.00473 -0.00054 -0.04188 -0.00691 -0.00227 0.03000 -0.03512 -0.01765 0.02014 0.08972 0.00756 -0.07612 0.11310 -0.05478 -0.00304 -0.08023 -0.11360 -0.15985 -0.06977 -0.02768 -0.01594 -0.68004 -0.27395 0.20973 0.22048 0.25641 -0.41365 1.95369 -1.13129 0.44550 0.34702 -0.95238 0.27826 -1.63186 -0.48594 -0.23786 0.32577 0.11144 -0.12435 0.30271 0.65351 -0.02964 0.01865 -0.75007 -1.31011 -1.18300 -0.48114 -1.12242 -0.06423 -1.76799 -1.71018 -1.25266 -0.22110 -0.01193 -0.28260 0.15777 -0.09872 -0.32192 -0.04775 -0.13970 -0.17664 -0.01150 -0.00270 -0.01143 -0.00002 -0.00017 -0.00016 -0.00054 -0.00036 -0.00051 0.00013 -0.00006 0.00004 0.01947 0.00020 0.02509 0.01998 0.10293 -0.12648 -0.17323 0.04580 -0.01113 -0.03640 0.05210 0.07891 0.00948 0.00366 0.17750 0.02298 -0.02314 -0.00786 -0.01972 0.00896 -0.07348 0.00407 -0.03704 -0.01214 -0.04290 -0.03212 -0.05356 0.05283 0.10999 -0.01293 -0.04478 0.07287 0.08561 -0.05085 0.01369 -0.05340 -0.02025 -0.04808 -0.31447 -0.02255 0.02215 -0.10253 0.35652 -0.06567 -0.04812 -0.14779 0.55317 -0.32946 -0.05744 0.86083 -0.80165 0.27218 -0.02757 -0.36777 0.06294 0.00868 0.02177 0.08417 0.03865 0.03574 -0.00042 -0.00041 0.02186 0.00779 0.00009 -0.00012 -0.00014 0.00389 0.00015 0.00251 -0.00066 0.00144 -0.00132 -0.01413 -0.00065 -0.00204 0.00750 0.00182 -0.02460 -0.06964 0.02302 -0.02166 0.00666 0.00116 0.12467 0.01136 0.00503 0.27227 0.08252 -0.07804 0.00047 -0.00814 0.04000 -0.12138 0.04580 -0.36758 -0.22696 -0.07063 -0.06116 -0.49211 0.71772 1.81069 -0.50903 -0.74163 1.78668 0.21362 -0.51088 0.19769 -0.27442 -0.20787 0.09003 -0.97109 -0.82559 0.05990 -0.46752 -0.21465 0.31115 1.01377 0.51072 -2.01852 -0.58209 0.47813 -0.67691 2.20288 -2.45878 0.01923 0.16218 0.02064 -0.01322 -0.19385 0.09613 -0.18323 -0.18157 0.08923 0.00208 0.00775 -0.03572</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   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">2   Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   F  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   F  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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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="73">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="73">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  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   H  1S|2S|8   H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="73">1.21875 0.76736 1.07642 1.19135 1.37311 0.30976 0.38242 0.52363 0.02101 0.01967 0.02096 0.74387 1.22398 0.97467 1.01137 1.09722 0.91370 1.80292 1.78769 1.79597 0.22713 0.22867 0.22773 0.92721 0.72989 0.83883 0.94764 0.65531 0.78829 1.13104 0.86129 1.02835 0.92203 1.20600 1.31649 1.38169 0.39739 0.44296 0.49512 1.13103 0.86129 1.02923 0.91978 1.40091 1.40246 1.10336 0.49820 0.48394 0.33254 1.17460 0.81399 0.73243 0.86962 0.80650 0.77975 0.92449 0.13033 0.14054 0.26327 1.17477 0.81401 0.80203 0.40558 0.76586 0.89986 0.71966 0.03272 0.10710 0.05771 0.50268 0.14533 0.50930 0.25622</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Br Cl F F C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.095566 0.077905 -0.182368 -0.162748 -0.635525 0.220700 0.351988 0.234482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.80184207e-01 -3.79324032e-01 9.63007556e-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">-0.7122 -0.9641 2.4477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.7275 -48.8937 -49.2473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5917 0.1254 -1.4299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1047 1.7291 1.3756 -0.5917 0.1254 -1.4299</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.7029 -12.1690 2.4064 25.4615 -9.4083 -2.6104 25.2379 -0.4902 0.3532 -2.9287</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-651.4756 -396.5069 -149.9036 -12.8186 12.1469 -28.0171 22.7403 12.1337 33.0441 -167.2115 -140.3737 -90.0547 9.9481 7.6916 -13.3663</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">-750.1596809</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.721E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.736E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3082423,1.2855438,1.0226985,-0.4398849,0.0931959,-1.0631054</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H2Br1Cl1F2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2801842 -0.379324 0.9630076</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.15345975"
                        y3="-0.94200768"
                        z3="0.27709499">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000064772 0.000189724 0.000009669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000062964 -0.000094594 0.000139245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000283686 0.000249261 0.000349913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000143399 0.000131746 0.000786717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000424302 -0.000521843 -0.000219974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000924050 -0.000160555 -0.000928954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000116843 0.000128609 -0.000130170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000240809 0.000077653 -0.000006448</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.67131155"
                        y3="1.76843273"
                        z3="-0.57359583"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.83006417"
                        y3="0.29256341"
                        z3="0.64632171"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.87906748"
                        y3="-0.85852651"
                        z3="-1.09826742"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57474615"
                        y3="0.27755146"
                        z3="0.5142545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.71345428"
                        y3="-0.5219297"
                        z3="0.27117486"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.61660873"
                        y3="0.62941171"
                        z3="1.55363362"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.75274026"
                        y3="-1.45209542"
                        z3="0.86608358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.37520639999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092757</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H2BrClF2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.15346"
                        y3="-0.94201"
                        z3="0.2771"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.67131"
                        y3="1.76843"
                        z3="-0.5736"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.83006"
                        y3="0.29256"
                        z3="0.64632"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.87907"
                        y3="-0.85853"
                        z3="-1.09827"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57475"
                        y3="0.27755"
                        z3="0.51425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.71345"
                        y3="-0.52193"
                        z3="0.27118"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.61661"
                        y3="0.62941"
                        z3="1.55363"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.75274"
                        y3="-1.4521"
                        z3="0.86608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
               </bondArray>
               <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.37520639999997</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/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28688.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=000092757-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">000092757</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">1 2 3 4 5 6 7 8</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">79 35 19 19 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">78.9183361 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">3 3 1 1 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">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">0.000989 0.000381 0.012517 0.005322</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.278236e-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">276.8221700579</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">159</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.15346"
                                 y3="-0.942008"
                                 z3="0.277095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.671312"
                                 y3="1.768433"
                                 z3="-0.573596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.830064"
                                 y3="0.292563"
                                 z3="0.646322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.879067"
                                 y3="-0.858527"
                                 z3="-1.098267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.574746"
                                 y3="0.277551"
                                 z3="0.514254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.713454"
                                 y3="-0.52193"
                                 z3="0.271175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.616609"
                                 y3="0.629412"
                                 z3="1.553634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.75274"
                                 y3="-1.452095"
                                 z3="0.866084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.37520639999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 3.204205 0.000000 4.186760 3.150123 0.000000 3.330887 3.095137 2.296300 0.000000 2.008957 1.848099 2.408481 2.450402 0.000000 2.897533 2.806595 1.432115 1.419893 1.535486 0.000000 2.541815 2.413601 2.631139 3.388744 1.098121 2.177006 0.000000 3.008836 3.804261 2.062221 2.055956 2.208547 1.104838 2.584669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H2BrClF2</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="1.646038"
                                 y3="-0.204336"
                                 z3="-0.031934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.857567"
                                 y3="1.782492"
                                 z3="0.194798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.440768"
                                 y3="-0.775607"
                                 z3="-0.739482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.30386"
                                 y3="-1.100408"
                                 z3="1.229004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.24946"
                                 y3="0.206764"
                                 z3="-0.555375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.140599"
                                 y3="-0.984967"
                                 z3="-0.176739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.239881"
                                 y3="0.346876"
                                 z3="-1.644478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.7508"
                                 y3="-1.944117"
                                 z3="-0.56243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 2 Br 1 Cl 1 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.37520639999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3786695 1.1257982 0.8925106</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= 946 NPrTT= 4487 LenC2= 917 LenP2D= 3348.</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= 73 RedAO= T EigKep= 7.12D-03 NBF= 73</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73</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= 73 73 73 73 73 MxSgAt= 8 MxSgA2= 8.</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">-750.108267338604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.112890359041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004623020438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.153194632424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040304273383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.157959649272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004765016848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159412586626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001452937354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159721951857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309365231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159727198871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005247014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159728332775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001133905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159728381966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159728386496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159728386528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.159728386534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-750.159728387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.387978752445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.328430154349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.626503806599e+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=4578786.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35545 IEndB=       35545 NGot=   939524096 MDV=   935839501</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   935839501 LenY=   935833731</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=   2701 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=     8.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process      9 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=11111111</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= 939523939 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=4544280.</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= 2701 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 0 Test12= 4.67D-15 3.70D-09 XBig12= 9.14D+01 4.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 24 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 1 Test12= 4.67D-15 3.70D-09 XBig12= 1.96D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 2 Test12= 4.67D-15 3.70D-09 XBig12= 2.00D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 3 Test12= 4.67D-15 3.70D-09 XBig12= 1.49D-04 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 4.67D-15 3.70D-09 XBig12= 5.32D-08 3.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.67D-15 3.70D-09 XBig12= 4.83D-12 3.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.67D-15 3.70D-09 XBig12= 1.75D-15 9.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 126 with 27 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 44.94 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">60.967 -10.619 43.394 3.677 3.012 30.466</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">107.598 -27.494 70.464 10.052 6.971 50.406</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">PT86.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T19:13:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-100.73285 -24.30350 -24.30273 -10.10112 -10.04566 -9.21135 -7.03819 -7.02316 -7.02245 -1.15816 -1.10717 -0.83868 -0.76599 -0.70540 -0.59747 -0.51960 -0.50509 -0.48637 -0.43082 -0.40919 -0.37451 -0.36620 -0.35383 -0.33275 -0.30041 -0.29197 -0.27881 -0.27744</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.10724 -0.06739 0.01298 0.02533 0.03647 0.04852 0.05481 0.09984 0.13848 0.14672 0.24998 0.27916 0.30068 0.30164 0.30837 0.33506 0.40093 0.43379 0.44629 0.55781 0.60592 0.68086 0.68987 0.75735 0.81721 0.85830 0.90217 0.90624 0.94931 0.99142 1.00981 1.06614 1.11602 1.69763 1.95788 5.82066 5.86224 5.87867 6.07730 8.63758 22.29561 22.47569 52.86780 52.95920 217.50829</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="8">1 2 3 4 5 6 7 8</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="8">Br Cl F F C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="8">0.095578 0.077897 -0.182367 -0.162766 -0.635541 0.220744 0.351988 0.234467</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">Br Cl F F C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">0.095578 0.077897 -0.182367 -0.162766 -0.283553 0.455211</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">5.05270761e-01 -4.04668664e-01 -8.54891012e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.09673570e+01 -1.06192371e+01 4.33941493e+01 3.67717592e+00 3.01155670e+00 3.04658795e+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">-0.0006 0.0034 0.0036 8.2056 11.0315 13.5434 72.8940 161.3736 179.4098</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="18">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="18">72.8783 161.3733 179.4080 220.2562 289.0494 458.0285 584.2670 647.1457 713.5572 920.3482 963.9613 1084.5570 1166.5264 1235.1503 1304.6389 1328.3002 3072.4660 3132.0515</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="18">13.3915 14.5852 21.9127 18.9352 16.8367 11.2417 8.2762 6.2190 8.0195 3.8005 8.3506 3.8246 1.0836 1.2786 1.2229 1.2528 1.0878 1.0877</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="18">0.0419 0.2238 0.4156 0.5412 0.8288 1.3895 1.6646 1.5345 2.4058 1.8967 4.5718 2.6506 0.8688 1.1493 1.2263 1.3024 6.0504 6.2867</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="18">1.9297 2.3286 0.2891 1.4739 3.8754 11.4025 76.7566 24.7515 82.3410 44.9348 124.0414 86.6544 11.3022 8.4734 14.6873 17.3533 15.0994 1.2158</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="8">35 17 9 9 6 6 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="8">35 17 9 9 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="8">78.91834 34.96885 18.99840 18.99840 12.00000 12.00000 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">177.89965</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">758.71876 1603.07705 2022.09507</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99994 0.01053 0.00401 -0.01056 0.99991 0.00772 -0.00393 -0.00776 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.11416 0.05403 0.04283</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.37867 1.12580 0.89251</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">104876.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="18">104.86 232.18 258.13 316.90 415.88 659.00 840.63 931.10 1026.65 1324.17 1386.92 1560.43 1678.37 1777.10 1877.08 1911.13 4420.59 4506.32</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.039945</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.046589</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.047534</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.006931</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-750.119783</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-750.113139</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-750.112195</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-750.152797</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">29.235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">21.212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">85.454</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.435</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.288</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">27.458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">15.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">14.731</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.074</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.335</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.957</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.480</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.065</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.478</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.648273e-03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-3.188242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-7.341199</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.153209e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.185285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">34.965410</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.123816e-16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-16.907225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-38.930324</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.282884e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.451608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.039865</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.125225e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.097692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.224943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.111975e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.049120</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.113104</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.897966e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.046740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.107623</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.661936e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.179184</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.412586</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.371953e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.429512</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.988987</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.259694e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.585539</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.348252</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.292619e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.466302</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">3.376285</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.337268e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.527976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.215709</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.184838e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.266792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.614311</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.172631e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.237119</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.545986</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.152779e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.184062</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.423819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.132955e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.123706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.284843</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.112318e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.050448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.116161</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106342e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.026704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.061489</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.932648e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.969718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.350953</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.561390e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.749265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.238171</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000092757</scalar>
                  </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">1.2843 -1.0286 -2.1729</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7256</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.1207 -48.4055 -49.7952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0979 0.9758 1.4969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0136 2.7017 1.3119 -1.0979 0.9758 1.4969</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.5015 -18.4712 -2.4414 11.0231 -2.1144 5.7014 14.6854 -2.0023 -0.4661 -1.8207</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-635.4987 -373.5771 -133.5735 -16.0999 -3.9056 0.1186 7.7236 1.5896 -3.0293 -171.1723 -134.3215 -89.9113 -1.8629 -0.1425 -2.7519</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="45">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="28">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-750.1597284</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.984E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.809E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0399453</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0465894</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H2Br1Cl1F2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2801759 -0.3793921 0.9630457</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="72"
                         units="nonsi:unknown">-0.3865424 -0.2787091 0.0369281 -0.2283526 -0.3363062 0.0465527 -0.0166334 -0.0056395 -0.0439665 -0.1331982 -0.0092162 0.0102102 -0.093228 -0.5328793 0.1989872 0.067598 0.2773915 -0.1861933 -0.7943205 -0.2023873 -0.1874072 -0.1806448 -0.3749894 -0.1437726 -0.0783376 -0.0712934 -0.3411471 -0.3417529 0.0522605 0.0760864 0.0464639 -0.2977667 -0.1194289 0.0919675 -0.2174375 -0.6771304 0.4585252 0.4115731 0.0034277 0.5632723 0.9769328 -0.329015 0.0012526 -0.3207196 0.2372149 1.1949159 0.047788 0.1349193 -0.0623707 0.6281482 0.2589208 -0.0905846 0.2965926 1.0242868 0.0021293 -0.057111 -0.0399207 -0.0239839 -0.0159478 0.0144046 -0.0027332 0.0175435 -0.0099194 0.0002436 0.035802 -0.0342438 -0.0211562 -0.0471914 0.0733511 0.0274707 0.0235625 -0.003145</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">50.4372974|14.1857953|52.4027227|1.1786601|-6.3462302|31.9873657</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="300">0.10142426 0.05853777 0.06600187 0.01483760 0.00906403 0.02093794 -0.00165747 -0.01406090 0.00725565 0.02902482 -0.01123173 -0.02168172 0.00874631 -0.00894792 0.12281316 0.00519599 0.00676089 0.00216621 0.00593664 -0.07412830 0.07861744 -0.00387224 0.00187137 0.00032529 0.00050011 0.00112664 -0.00075494 0.19901735 0.00257640 0.00230232 0.00017063 0.00166401 0.00241253 -0.00055670 0.10853749 0.12440706 0.00142256 0.00031654 0.00086355 -0.00049920 -0.00067898 0.00080178 0.04520048 0.03536311 0.06372447 0.00006127 0.00108087 0.00111663 0.00073944 -0.00067559 0.00014955 0.00167844 -0.01212507 -0.02866157 0.05768240 0.00028773 0.00112716 0.00063792 0.00020916 0.00182495 -0.00218005 -0.00984194 -0.00741433 -0.02999953 -0.00621381 0.06178639 0.00134849 0.00058379 0.00098934 -0.00055304 -0.00001722 0.00307159 -0.02047018 -0.02504640 -0.02615475 -0.03078131 0.05730418 0.28792654 -0.06209062 -0.03003989 -0.00874658 -0.02766897 0.01610813 -0.00993123 -0.04121429 -0.00133064 -0.00386083 -0.00332300 0.00535835 0.00565109 0.30851076 -0.02260199 -0.03797011 -0.00842040 0.00247981 -0.07055171 0.03443508 -0.02354386 0.00142297 -0.00118002 0.00741114 -0.00560574 -0.00917575 -0.06558174 0.28134878 -0.01639129 -0.01548231 -0.02739669 -0.00017841 0.04413420 -0.06790732 -0.00696938 -0.00017412 0.00305041 0.03213327 -0.02376968 -0.02749492 -0.01715613 0.08545911 0.48308740 -0.02160195 -0.00107418 0.00089809 -0.00147624 -0.00068173 0.00234678 -0.14592695 -0.06441798 -0.01881207 -0.05852901 0.00958087 0.03586479 -0.13388666 0.07005784 0.01237530 0.40822755 -0.02062391 -0.00412565 -0.00025595 0.01738537 -0.02651589 0.00746788 -0.06876207 -0.10787802 -0.00933917 0.00651711 -0.06055267 -0.01065838 0.06329102 -0.09330457 -0.00459294 -0.02931833 0.53378312 -0.00876336 -0.00231886 0.00023640 -0.01363988 0.02120224 -0.00693640 -0.01060244 -0.00038797 -0.05149399 0.02526265 -0.02054767 -0.20459051 0.01526893 -0.00534220 -0.06735350 -0.02469647 -0.09989844 0.45224281 -0.01136853 -0.01595763 -0.01542076 0.00284165 0.00163345 -0.00298616 0.00073449 -0.00093352 -0.00098244 -0.00454424 0.00340998 0.00192845 -0.03901044 0.00935722 0.00775844 0.00131273 0.00925338 0.02661058 0.05004651 -0.00707819 -0.00680158 -0.00962716 0.00049211 -0.00891229 0.02905210 0.00022899 0.00054028 0.00110419 0.00279574 -0.00111448 -0.00052279 0.01185908 -0.06495743 -0.09512116 -0.00121411 -0.00192183 -0.01639470 -0.00670463 0.08315917 0.00227056 0.00117023 0.00219436 0.00031463 0.00268971 -0.01090872 -0.00022894 0.00092787 0.00108143 -0.00041296 -0.00012207 0.00205030 0.01602266 -0.09370827 -0.30260407 -0.00287085 -0.00173660 -0.00450114 -0.01587771 0.09102364 0.31261231 -0.00089471 -0.00035740 -0.00026592 -0.00230334 0.00266875 0.00004339 -0.01091691 -0.03397071 0.00619306 0.00623470 -0.00279033 0.00701169 -0.00131678 0.02242159 -0.01157179 -0.04811946 0.02225744 -0.00944002 -0.00001218 -0.00037898 0.00078261 0.05732868 0.00013392 0.00114771 -0.00031539 0.00077836 0.00061097 -0.00085091 -0.00961661 -0.01579281 0.00441386 0.00120961 0.00994872 -0.01246744 0.00033570 -0.01038219 0.00954692 0.01706762 -0.23948449 0.12368761 -0.00005824 0.00000814 -0.00024451 -0.00985036 0.25394395 0.00007944 -0.00009431 0.00000890 0.00136361 -0.00194797 0.00109543 -0.00649990 -0.01029643 0.00812711 0.00119374 0.01867691 -0.03579759 0.00275210 -0.00206755 0.00661869 -0.00510556 0.11901360 -0.11760367 -0.00103040 0.00048588 0.00007554 0.00724698 -0.12377013 0.13747559</array>
                  <array dataType="xsd:double" dictRef="cc:forces" size="24">-0.00001134 -0.00020790 -0.00002461 0.00000577 0.00006503 -0.00017507 -0.00022895 -0.00024900 -0.00034906 0.00007497 -0.00014332 -0.00076283 -0.00046843 0.00055604 0.00022946 0.00098858 0.00019246 0.00092286 -0.00012986 -0.00012098 0.00013003 -0.00023074 -0.00009233 0.00002923</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.15346"
                        y3="-0.942008"
                        z3="0.277095">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011336 0.000207905 0.000024609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005769 -0.000065033 0.000175073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000228952 0.000249003 0.000349065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000074974 0.000143319 0.000762826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000468429 -0.000556035 -0.000229460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000988579 -0.000192462 -0.000922859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000129861 0.000120977 -0.000130026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000230744 0.000092326 -0.000029230</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.671312"
                        y3="1.768433"
                        z3="-0.573596"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.830064"
                        y3="0.292563"
                        z3="0.646322"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.879067"
                        y3="-0.858527"
                        z3="-1.098267"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.574746"
                        y3="0.277551"
                        z3="0.514254"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.713454"
                        y3="-0.52193"
                        z3="0.271175"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.616609"
                        y3="0.629412"
                        z3="1.553634"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.75274"
                        y3="-1.452095"
                        z3="0.866084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.37520639999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2BrClF2/c3-1(4)2(5)6/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,1,2,3,4/E:(5,6)/rA:8BrClFFCCHH/rB:;;;s1s2;s3s4s5;s5;s6;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
