<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262273</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.28676"
                        y3="-2.44884"
                        z3="-0.88291"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-1.95514"
                        y3="3.10872"
                        z3="0.35132"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="7.07276"
                        y3="-0.31165"
                        z3="0.23663"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-6.1763"
                        y3="-1.63313"
                        z3="-0.8279"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.22024"
                        y3="0.45785"
                        z3="-0.44859"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.76055"
                        y3="-0.72739"
                        z3="1.42908"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92575"
                        y3="0.11567"
                        z3="-0.11026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.39905"
                        y3="0.01356"
                        z3="-0.02747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.29811"
                        y3="1.35341"
                        z3="0.10816"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16214"
                        y3="-1.0275"
                        z3="-0.40416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85073"
                        y3="0.30913"
                        z3="-0.26575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22623"
                        y3="-0.93036"
                        z3="-0.48338"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.09249"
                        y3="1.44932"
                        z3="0.03876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.20603"
                        y3="0.78372"
                        z3="-0.88003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.99122"
                        y3="-0.85386"
                        z3="0.90438"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.59808"
                        y3="0.68779"
                        z3="-0.80505"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38268"
                        y3="-0.95164"
                        z3="0.98674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.16978"
                        y3="-0.17924"
                        z3="0.12921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1168"
                        y3="-0.18021"
                        z3="0.42856"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.47908"
                        y3="0.04775"
                        z3="-0.15072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.90137"
                        y3="2.23485"
                        z3="0.34389"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.66024"
                        y3="-1.9862"
                        z3="-0.57503"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74761"
                        y3="1.45374"
                        z3="-1.60809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.36555"
                        y3="-1.44819"
                        z3="1.57161"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2237"
                        y3="1.28481"
                        z3="-1.47087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84114"
                        y3="-1.62409"
                        z3="1.71405"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.4587"
                        y3="0.78009"
                        z3="-0.98914"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.17418"
                        y3="0.43306"
                        z3="0.62456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <formula concise="C14H8Br4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">519.7645999999997</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/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/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-18557.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=000262273.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262273</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 13 18 20 11 19 19 8 9 10 14 15 13 21 12 22 12 13 16 23 17 24 18 25 18 26 20 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8948 1.8962 1.9106 1.9417 1.3896 1.4072 1.1947 1.4792 1.4049 1.4058 1.404 1.4041 1.3956 1.0938 1.394 1.0938 1.4049 1.4027 1.3974 1.0905 1.3973 1.0908 1.3969 1.0914 1.397 1.0915 1.4978 1.1134 1.1103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 9 7 7 14 7 7 13 7 7 12 5 5 12 1 1 10 2 2 9 8 8 16 8 8 17 14 14 18 15 15 18 3 3 16 5 5 6 4 4 4 19 19 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">19 9 10 10 14 15 15 13 21 21 12 22 22 12 13 13 10 11 11 9 11 11 16 23 23 17 24 24 18 25 25 18 26 26 16 17 17 6 20 20 19 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">119.8244 119.8089 119.7753 120.4157 120.0425 119.9919 119.9657 119.8654 119.8081 120.3223 119.7488 119.8698 120.3805 120.8052 118.313 120.6956 120.9032 119.4006 119.6962 120.348 120.0791 119.5729 120.1552 120.0556 119.7878 120.1546 120.043 119.8009 119.0907 120.0509 120.8584 119.0909 120.0431 120.866 119.225 119.2324 121.5426 122.6613 105.6279 131.6679 109.2522 108.2616 108.612 112.0055 110.6211 107.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">19 19 11 11 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 7 7 21 21 7 7 22 22 5 5 13 13 5 5 12 12 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 26 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">11 11 19 19 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">12 13 6 20 14 15 14 15 13 21 13 21 12 22 12 22 16 23 16 23 17 24 17 24 2 11 2 11 1 11 1 11 1 10 1 10 2 9 2 9 18 25 18 25 18 26 18 26 3 17 3 17 3 16 3 16 4 27 28 4 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">68.3457 -116.5795 8.9544 -173.1708 -59.522 120.4665 120.6196 -59.3919 -179.592 -0.336 0.2655 179.5214 -179.9357 -0.2902 0.2068 179.8523 -179.915 -0.3521 0.0965 179.6594 -179.9132 -0.3686 0.0753 179.62 179.2785 -0.7945 0.0263 179.9534 179.7995 -0.1418 0.1558 -179.7855 -5.3799 174.5623 179.6628 -0.395 5.7122 -174.215 -179.2073 0.8655 -0.1726 179.7977 -179.7367 0.2336 -0.1665 179.7986 -179.7122 0.2529 -179.9179 0.0802 0.1121 -179.8898 -179.9125 0.0894 0.1226 -179.8754 110.2766 -9.667 -130.2098 -72.1186 167.9378 47.395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8778 NPrTT= 43162 LenC2= 7841 LenP2D= 25438.</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= 220 RedAO= T EigKep= 4.48D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 11 out of a maximum of 147</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="78">0.00099 0.00681 0.01605 0.01719 0.01772 0.01826 0.02016 0.02028 0.02050 0.02065 0.02071 0.02085 0.02095 0.02096 0.02108 0.02112 0.02124 0.02127 0.02128 0.02135 0.02213 0.02539 0.04353 0.07059 0.07563 0.13976 0.15891 0.15971 0.15993 0.15999 0.16004 0.16016 0.16084 0.16388 0.17454 0.18289 0.18497 0.20767 0.22001 0.22764 0.23178 0.23486 0.23657 0.23702 0.24739 0.24974 0.24984 0.25000 0.25001 0.25197 0.25468 0.26118 0.29940 0.32251 0.32550 0.32810 0.34382 0.34392 0.34641 0.34650 0.34729 0.34770 0.36135 0.41208 0.41674 0.41925 0.42210 0.43254 0.45108 0.45245 0.45365 0.45622 0.46119 0.46209 0.46334 0.47595 0.49609 0.97289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.59693900D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042274 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.67733 3.68642 3.70508 3.82012 2.67694 2.69577 2.34241 2.81558 2.68489 2.68432 2.68578 2.68592 2.65548 2.06561 2.65714 2.06583 2.67254 2.67271 2.66562 2.07001 2.66550 2.07002 2.66504 2.06650 2.66503 2.06642 2.85687 2.07420 2.07392 2.06350 2.10609 2.10682 2.07028 2.11163 2.10994 2.06161 2.09934 2.09970 2.08351 2.10353 2.09823 2.08089 2.11326 2.10180 2.06586 2.08496 2.08687 2.11129 2.08205 2.08504 2.11606 2.11737 2.09515 2.07014 2.11730 2.09481 2.07050 2.07786 2.10067 2.10460 2.07795 2.10054 2.10464 2.08460 2.08430 2.11429 2.16022 1.90371 2.21906 1.92241 1.84959 1.84340 1.95109 1.92286 1.96978 1.61255 -1.60253 -0.01576 3.10610 -0.57595 2.56350 2.56593 -0.57781 -3.13984 -0.03654 0.00148 3.10477 3.13670 -0.04026 -0.00461 3.10161 3.13956 -0.03751 0.00005 3.10616 -3.13930 -0.03446 0.00021 3.10506 3.13547 0.00399 0.03182 -3.09966 3.13124 0.00236 0.02467 -3.10421 -0.05626 3.07261 -3.12583 0.00303 0.07544 -3.07628 -3.13768 -0.00621 -0.00033 3.13056 -3.10694 0.02395 -0.00019 3.12997 -3.10554 0.02462 -3.14081 0.00035 0.01152 -3.13051 3.14106 -0.00009 0.01093 -3.13023 1.54634 -0.50508 -2.71012 -1.61583 2.61593 0.41090</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00012 0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">0.00000 0.00000 0.00007 -0.00008 0.00002 -0.00008 0.00000 0.00010 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00009 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 -0.00003 0.00006 0.00004 0.00004 -0.00008 0.00013 -0.00004 0.00004 0.00003 0.00001 -0.00017 0.00007 0.00003 -0.00018 -0.00006 -0.00084 -0.00080 -0.00078 -0.00074 0.00007 -0.00004 0.00002 -0.00009 0.00003 -0.00009 0.00008 -0.00003 0.00003 -0.00008 -0.00001 -0.00012 -0.00001 -0.00007 0.00003 -0.00003 -0.00006 -0.00005 0.00004 0.00005 0.00003 -0.00014 0.00014 -0.00003 -0.00011 0.00006 -0.00007 0.00010 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00009 0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00002 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00017 0.00002 0.00001 -0.00005 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">-0.00001 -0.00001 0.00010 0.00005 0.00009 -0.00027 0.00008 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00005 -0.00012 0.00006 0.00007 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00008 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00003 0.00006 0.00001 0.00014 -0.00015 0.00003 0.00000 0.00006 0.00008 -0.00007 -0.00009 -0.00002 0.00005 -0.00003 -0.00009 0.00000 0.00032 0.00013 0.00045 -0.00010 0.00008 -0.00023 -0.00005 -0.00020 -0.00003 -0.00007 0.00010 0.00008 0.00005 -0.00023 -0.00025 -0.00005 -0.00004 0.00026 0.00027 0.00023 0.00021 0.00006 0.00004 0.00008 0.00038 -0.00008 0.00022 -0.00003 -0.00033 -0.00009 -0.00040 0.00002 0.00004 0.00008 0.00010 0.00005 0.00005 0.00008 0.00008 -0.00011 0.00003 -0.00012 0.00002 -0.00009 0.00011 -0.00009 0.00010 0.00012 -0.00007 -0.00002 -0.00022 -0.00003 -0.00009 0.00002 -0.00009 -0.00015 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00000 -0.00001 0.00018 -0.00004 0.00012 -0.00034 0.00008 0.00007 0.00005 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00005 0.00005 -0.00012 0.00007 -0.00001 -0.00010 0.00011 -0.00003 -0.00006 0.00010 -0.00015 0.00004 0.00011 0.00003 0.00001 -0.00004 0.00006 0.00001 -0.00007 -0.00003 -0.00007 0.00009 -0.00003 -0.00011 0.00014 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 -0.00006 0.00013 0.00004 0.00018 -0.00023 0.00016 -0.00005 0.00010 0.00011 -0.00006 -0.00026 0.00005 0.00008 -0.00021 -0.00015 -0.00084 -0.00048 -0.00065 -0.00029 -0.00003 0.00004 -0.00021 -0.00014 -0.00017 -0.00012 0.00001 0.00007 0.00011 -0.00002 -0.00024 -0.00037 -0.00005 -0.00010 0.00029 0.00024 0.00017 0.00015 0.00011 0.00009 0.00011 0.00024 0.00006 0.00019 -0.00013 -0.00027 -0.00016 -0.00029 0.00006 0.00008 0.00008 0.00010 0.00004 0.00001 0.00016 0.00014 -0.00014 0.00000 -0.00008 0.00006 -0.00007 0.00013 -0.00004 0.00016 0.00012 -0.00008 -0.00002 -0.00022 -0.00015 -0.00026 0.00004 -0.00008 -0.00020 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.67733 3.68641 3.70525 3.82008 2.67705 2.69543 2.34248 2.81565 2.68494 2.68431 2.68580 2.68592 2.65546 2.06559 2.65717 2.06582 2.67251 2.67271 2.66564 2.07000 2.66552 2.07002 2.66501 2.06648 2.66501 2.06640 2.85683 2.07423 2.07394 2.06355 2.10607 2.10679 2.07032 2.11169 2.10982 2.06167 2.09933 2.09961 2.08362 2.10350 2.09817 2.08099 2.11311 2.10184 2.06597 2.08499 2.08688 2.11124 2.08210 2.08505 2.11599 2.11734 2.09509 2.07023 2.11727 2.09471 2.07064 2.07779 2.10077 2.10457 2.07788 2.10064 2.10461 2.08452 2.08424 2.11442 2.16027 1.90390 2.21883 1.92258 1.84954 1.84350 1.95120 1.92280 1.96952 1.61260 -1.60246 -0.01597 3.10595 -0.57679 2.56302 2.56528 -0.57810 -3.13986 -0.03650 0.00127 3.10463 3.13653 -0.04038 -0.00460 3.10168 3.13967 -0.03753 -0.00019 3.10579 -3.13935 -0.03456 0.00051 3.10530 3.13564 0.00414 0.03192 -3.09957 3.13135 0.00260 0.02472 -3.10402 -0.05639 3.07234 -3.12599 0.00274 0.07551 -3.07620 -3.13759 -0.00612 -0.00029 3.13056 -3.10677 0.02409 -0.00033 3.12997 -3.10562 0.02468 -3.14088 0.00048 0.01147 -3.13036 3.14118 -0.00017 0.01091 -3.13045 1.54620 -0.50534 -2.71008 -1.61591 2.61574 0.41100</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">0.000119 0.000015 0.001613 0.000423</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">-7.146108e-08</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 13 18 20 11 19 19 8 9 10 14 15 13 21 12 22 12 13 16 23 17 24 18 25 18 26 20 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.946 1.9508 1.9606 2.0215 1.4166 1.4265 1.2395 1.4899 1.4208 1.4205 1.4213 1.4213 1.4052 1.0931 1.4061 1.0932 1.4142 1.4143 1.4106 1.0954 1.4105 1.0954 1.4103 1.0935 1.4103 1.0935 1.5118 1.0976 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 9 7 7 14 7 7 13 7 7 12 5 5 12 1 1 10 2 2 9 8 8 16 8 8 17 14 14 18 15 15 18 3 3 16 5 5 6 4 4 4 19 19 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">19 9 10 10 14 15 15 13 21 21 12 22 22 12 13 13 10 11 11 9 11 11 16 23 23 17 24 24 18 25 25 18 26 26 16 17 17 6 20 20 19 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">118.2298 120.67 120.7119 118.6181 120.9877 120.8908 118.1214 120.2834 120.3042 119.3764 120.5234 120.2197 119.2263 121.0808 120.4242 118.3651 119.4593 119.569 120.9677 119.2926 119.4639 121.241 121.3161 120.0434 118.6101 121.3123 120.0239 118.6312 119.0526 120.3597 120.5848 119.0578 120.352 120.587 119.4386 119.4215 121.1398 123.7716 109.0748 127.1425 110.1462 105.9736 105.6189 111.7891 110.1716 112.8602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">19 19 11 11 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 7 7 21 21 7 7 22 22 5 5 13 13 5 5 12 12 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 26 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 11 19 19 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">12 13 6 20 14 15 14 15 13 21 13 21 12 22 12 22 16 23 16 23 17 24 17 24 2 11 2 11 1 11 1 11 1 10 1 10 2 9 2 9 18 25 18 25 18 26 18 26 3 17 3 17 3 16 3 16 4 27 28 4 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">92.3925 -91.8183 -0.903 177.9663 -32.9995 146.8778 147.0168 -33.1058 -179.8994 -2.0936 0.0846 177.8904 179.7198 -2.3067 -0.2642 177.7093 179.8837 -2.1493 0.003 177.9701 -179.8686 -1.9742 0.0122 177.9066 179.6492 0.2286 1.8231 -177.5975 179.4069 0.1352 1.4134 -177.8583 -3.2234 176.0475 -179.0971 0.1737 4.3226 -176.2578 -179.7756 -0.356 -0.0188 179.3678 -178.0143 1.3723 -0.0111 179.3339 -177.9341 1.4109 -179.955 0.0201 0.6598 -179.3651 179.9697 -0.0054 0.6263 -179.3487 88.5989 -28.9389 -155.2783 -92.5802 149.882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.286764"
                                 y3="-2.448836"
                                 z3="-0.882911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.955143"
                                 y3="3.108717"
                                 z3="0.351316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="7.072756"
                                 y3="-0.311646"
                                 z3="0.236633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-6.176299"
                                 y3="-1.633134"
                                 z3="-0.827899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.220239"
                                 y3="0.457846"
                                 z3="-0.448587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.760549"
                                 y3="-0.727385"
                                 z3="1.429077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.925747"
                                 y3="0.115667"
                                 z3="-0.110259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.399052"
                                 y3="0.013558"
                                 z3="-0.02747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.298114"
                                 y3="1.353408"
                                 z3="0.108164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.162136"
                                 y3="-1.027495"
                                 z3="-0.404161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.850732"
                                 y3="0.309132"
                                 z3="-0.265748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226227"
                                 y3="-0.930356"
                                 z3="-0.483376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.092488"
                                 y3="1.449322"
                                 z3="0.038755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.206031"
                                 y3="0.783721"
                                 z3="-0.880029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.991222"
                                 y3="-0.853855"
                                 z3="0.904376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.598075"
                                 y3="0.687792"
                                 z3="-0.80505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.382683"
                                 y3="-0.95164"
                                 z3="0.986737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.169777"
                                 y3="-0.179235"
                                 z3="0.129208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.116801"
                                 y3="-0.180213"
                                 z3="0.428559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.47908"
                                 y3="0.04775"
                                 z3="-0.15072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.901367"
                                 y3="2.234851"
                                 z3="0.343892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.660238"
                                 y3="-1.986195"
                                 z3="-0.575026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.747611"
                                 y3="1.453743"
                                 z3="-1.608091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.365554"
                                 y3="-1.448191"
                                 z3="1.571605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.223705"
                                 y3="1.28481"
                                 z3="-1.470865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.841136"
                                 y3="-1.624091"
                                 z3="1.714052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.458697"
                                 y3="0.780093"
                                 z3="-0.989137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.174183"
                                 y3="0.433063"
                                 z3="0.624556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Br4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">519.7645999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2943502 0.0503522 0.0439936</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.21494 0.79888 1.24836 1.07343 1.34502 0.39411 0.26985 0.50973 0.02152 0.01661 0.01812 1.21354 0.79746 1.30032 1.01871 1.34753 0.44644 0.23112 0.52343 0.02364 0.01727 0.01864 1.21312 0.78957 0.93997 1.36432 1.36698 0.16108 0.53986 0.53913 0.00907 0.02295 0.02360 1.21412 0.77191 1.31632 1.01980 1.32193 0.49844 0.22919 0.49154 0.01739 0.02114 0.02110 1.13231 0.85931 0.94634 0.89341 1.00200 1.24726 1.20747 0.17317 0.41923 0.39605 1.13248 0.85915 0.97996 0.83258 1.28773 1.04373 1.07433 0.37264 0.30829 0.22517 1.17432 0.81383 0.75599 0.42704 0.91897 0.91561 0.78434 -0.10181 -0.24883 0.20351 1.17431 0.81386 0.75339 0.43249 0.90881 0.85578 0.86074 -0.13183 0.04850 -0.03254 1.17434 0.81392 0.75116 0.54460 0.90992 0.93568 0.78939 0.08839 0.16073 0.21229 1.17434 0.81390 0.75113 0.54911 0.90558 0.94127 0.78790 0.08253 0.17257 0.20564 1.17431 0.81392 0.76623 0.26337 0.76495 0.93831 0.87301 -0.01041 -0.37068 0.11097 1.17440 0.81388 0.73705 0.73018 0.91619 0.82942 0.83301 0.12649 -0.05170 0.26561 1.17441 0.81389 0.73622 0.75669 0.92984 0.81273 0.83501 0.13800 -0.06319 0.27269 1.17437 0.81397 0.75395 0.54275 0.92201 0.84315 0.86098 0.05857 0.21512 0.20304 1.17437 0.81397 0.75407 0.54315 0.92784 0.83949 0.85849 0.08875 0.19976 0.18545 1.17436 0.81405 0.75522 0.51128 0.93114 0.84132 0.85614 0.01425 0.14807 0.13153 1.17436 0.81405 0.75525 0.51196 0.92217 0.84570 0.86062 -0.03296 0.17320 0.15336 1.17447 0.81400 0.74828 0.66050 0.78144 0.88318 0.89428 -0.05035 0.17852 0.14698 1.17459 0.81397 0.81012 0.19712 0.88423 0.76480 0.81983 0.02917 0.12980 0.07910 1.17429 0.81416 0.71744 0.88829 0.88333 0.81958 0.95227 0.14740 0.14210 0.27025 0.51088 0.21657 0.51059 0.21943 0.51605 0.22543 0.51565 0.22360 0.51349 0.23124 0.51336 0.23099 0.49913 0.17761 0.50016 0.19488</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3482 1.5446 -0.7421</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.8564 -148.1152 -154.4271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7197 0.8827 -1.8666</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0569 4.6844 -1.6275 -7.7197 0.8827 -1.8666</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.2178 45.8229 41.0160 32.3225 72.1177 9.0549 52.3843 19.0428 12.0085 -29.6219</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15140.7813 -2103.8589 -588.0031 -550.9486 -398.7217 -278.5547 -108.9959 -308.8470 -149.8030 -2796.2838 -2612.3033 -453.0495 -81.2624 -78.3630 -118.5768</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="-2.195374"
                                 y3="-2.78871"
                                 z3="-0.702222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.068864"
                                 y3="3.010022"
                                 z3="-0.284357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="7.19745"
                                 y3="-0.160464"
                                 z3="0.437422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-6.34467"
                                 y3="-1.594717"
                                 z3="-0.41474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.293526"
                                 y3="0.156762"
                                 z3="-0.676866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.748079"
                                 y3="0.01009"
                                 z3="1.627318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.946723"
                                 y3="0.020958"
                                 z3="-0.190279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.428838"
                                 y3="-0.022322"
                                 z3="-0.044051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.253208"
                                 y3="1.260925"
                                 z3="-0.178453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.197635"
                                 y3="-1.17612"
                                 z3="-0.344034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.894496"
                                 y3="0.101712"
                                 z3="-0.46154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.201546"
                                 y3="-1.131056"
                                 z3="-0.475838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.145025"
                                 y3="1.292149"
                                 z3="-0.314891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.245922"
                                 y3="1.019005"
                                 z3="-0.561715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.065251"
                                 y3="-1.105955"
                                 z3="0.619941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.649492"
                                 y3="0.986278"
                                 z3="-0.425061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.467365"
                                 y3="-1.154612"
                                 z3="0.765811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.247597"
                                 y3="-0.10412"
                                 z3="0.239905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.153574"
                                 y3="0.11131"
                                 z3="0.460353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.588345"
                                 y3="0.233556"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.798234"
                                 y3="2.1963"
                                 z3="-0.027368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.707669"
                                 y3="-2.141731"
                                 z3="-0.394283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.791405"
                                 y3="1.852513"
                                 z3="-1.108147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.463508"
                                 y3="-1.908071"
                                 z3="1.060887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.26397"
                                 y3="1.790873"
                                 z3="-0.838441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.93979"
                                 y3="-1.990527"
                                 z3="1.289075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.670166"
                                 y3="0.812121"
                                 z3="-0.929244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.21239"
                                 y3="0.635036"
                                 z3="0.808508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Br4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">519.7645999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.815145 0.000000 9.819960 9.820261 0.000000 4.327230 6.285152 13.644496 0.000000 3.143626 3.129689 10.554754 3.527871 0.000000 3.958652 3.933682 11.011337 3.672560 2.353167 0.000000 4.246068 4.247013 6.284784 7.471626 4.270236 5.034376 0.000000 5.428576 5.429750 4.794847 8.921003 5.760033 6.399127 1.489941 0.000000 4.761243 2.909050 7.114924 7.193227 3.747921 4.564613 1.420782 2.529457 0.000000 2.907789 4.760711 7.116153 6.556065 3.751741 4.567492 1.420482 2.529725 2.443296 0.000000 2.915990 2.918915 9.140040 4.762784 1.416574 2.794189 2.855280 4.345215 2.456938 2.454318 0.000000 1.945960 4.235260 8.504071 5.164343 2.464805 3.494325 2.454331 3.820396 2.815373 1.406098 1.414249 0.000000 4.231627 1.950769 8.501349 5.948132 2.456865 3.491667 2.450890 3.817549 1.405220 2.809971 1.414338 2.429201 0.000000 6.642751 5.682256 4.243111 9.941459 6.597052 7.397690 2.533847 1.421254 3.026839 3.762713 5.222581 4.940659 4.406352 0.000000 5.679256 6.642150 4.242916 9.479244 6.611369 6.977236 2.532696 1.421326 3.761269 3.026118 5.217963 4.405328 4.934697 2.438116 0.000000 7.821736 7.017952 2.924206 11.293062 7.990184 8.699678 3.833728 2.468551 4.411753 4.949905 6.603602 6.222566 5.803630 1.410586 2.824764 0.000000 7.015518 7.821082 2.923958 10.885196 8.002028 8.342197 3.832884 2.468512 4.948290 4.411668 6.599849 5.803344 6.217192 2.824687 1.410522 2.456574 0.000000 7.968215 7.968898 1.960641 11.706028 8.594144 9.102754 4.324144 2.834206 5.194448 5.195409 7.179406 6.569500 6.566808 2.431194 2.431200 1.410276 1.410273 0.000000 3.687308 3.647347 11.354300 2.911566 1.426540 1.239548 5.142423 6.603062 4.598849 4.608420 2.439962 3.336824 3.323666 7.524698 7.322474 8.890641 8.718742 9.406222 0.000000 4.597753 4.491805 12.799344 2.021521 2.393767 2.466772 6.541290 8.021386 5.933889 5.965153 3.724895 4.618712 4.578517 8.886880 8.778579 10.274264 10.179927 10.843858 1.511793 0.000000 5.853840 2.991394 6.835227 8.095860 4.617798 5.309092 2.186482 2.753440 1.093072 3.440089 3.438982 3.907882 2.162501 2.768163 4.057495 4.056415 5.031925 5.015994 5.394947 6.681429 0.000000 2.990162 5.853356 6.836257 7.073551 4.623038 5.345175 2.185403 2.752632 3.439649 1.093190 3.436396 2.161763 3.902602 4.057218 2.767611 5.032232 4.056542 5.016472 5.425705 6.740710 4.354462 0.000000 6.824492 5.063662 5.084692 9.789386 6.331505 7.324079 2.756797 2.186037 2.767083 4.060065 5.043914 5.024456 4.054472 1.095404 3.437123 2.160893 3.919612 3.417387 7.329714 8.606336 2.293252 4.561309 0.000000 5.058583 6.822003 5.084589 8.936424 6.358205 6.525642 2.754489 2.185896 4.057577 2.764731 5.034800 4.049433 5.015544 3.436973 1.095408 3.919672 2.161068 3.417514 6.944373 8.399082 4.561064 2.292398 4.353644 0.000000 8.754025 7.454113 3.028842 12.099680 8.713619 9.511476 4.710768 3.457846 5.081748 5.891963 7.364710 7.104368 6.449654 2.178273 3.918272 1.093544 3.447330 2.180389 9.653908 10.995490 4.556864 6.035108 2.487995 5.013205 0.000000 7.450700 8.752281 3.028444 11.419225 8.732884 8.921656 4.709474 3.457736 5.889791 5.081175 7.358639 6.447451 7.097439 3.918149 2.178097 3.447304 1.093501 2.180374 9.369833 10.837440 6.034487 4.557127 5.013102 2.488140 4.350908 0.000000 5.009162 4.268023 12.976487 2.551968 2.478227 3.297526 6.704865 8.189855 5.987609 6.223075 3.870286 4.893881 4.591814 8.926057 9.076700 10.333435 10.464740 11.018346 2.173055 1.097618 6.676041 7.048986 8.527168 8.804358 10.978229 11.195845 0.000000 5.490060 4.899359 13.438539 2.546691 3.309812 2.670924 7.254486 8.708031 6.570372 6.759961 4.532292 5.466002 5.231827 9.564759 9.441463 10.937347 10.828751 11.497868 2.152725 1.097473 7.230843 7.552772 9.285696 9.044463 11.651405 11.467155 1.828975 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2908433 0.0486004 0.0424640</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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8778 NPrTT= 43162 LenC2= 7792 LenP2D= 25224.</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= 220 RedAO= T EigKep= 4.36D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28.</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">-741.023885010774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.970367939653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053517071120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.197868619204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227500679551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.136255758933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061612860271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.301290006355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165034247422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.325943334234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024653327879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.326898147031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000954812797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327129553186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231406155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327157309217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027756030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158371796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001062579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158736541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158772418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158776415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158776647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158776729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.327158776702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-741.327158777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.033268049549e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.246577338171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531649123410e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063471.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166446 IEndB=      166446 NGot=   939524096 MDV=   643857446</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857446 LenY=   643808605</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=  24310 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">1.37004039e-01 6.07689125e-01 -2.91949133e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005920097 -0.017846743 -0.007491545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008478809 0.016638232 0.003156139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019298880 -0.001348528 0.001095074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011936955 -0.019079878 -0.008121417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002282474 0.008064254 -0.015737640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011923084 -0.033629781 0.061067075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985001 -0.001028385 0.000040134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009378448 0.000700650 -0.000610501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248646 0.008700376 0.000122322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004587194 -0.008547812 0.001768747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000502433 0.001920045 0.000625375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004292108 0.006890393 0.002958447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006658925 -0.008635890 -0.002667747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533442 0.005423573 -0.002099583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002714722 -0.005280569 0.002040451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005083333 0.007275023 -0.007559202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185604 -0.007861108 0.008053924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911467 0.000104040 -0.000078759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014952497 0.033751048 -0.046160071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012421426 0.027933593 0.005350744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231526 -0.000167459 0.000471257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000219350 0.000098110 -0.000438894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418003 0.001578897 -0.002285123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788617 -0.001222131 0.001916977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001742541 0.000376030 -0.000782116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530783 -0.000594169 0.000920359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003295956 -0.008284156 0.006495190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002858212 -0.005927656 -0.002049614</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061067075</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012226910</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">-741.344451106134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481623834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030517700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344480067937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001555897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481959918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001891981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481962473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481981910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481982339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481982396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344481982401</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">-741.344481982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.024168248990e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.207433101719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.512567054559e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063471.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166446 IEndB=      166446 NGot=   939524096 MDV=   643857446</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857446 LenY=   643808605</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.024168248990D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3232.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 18:42:43 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br Br Br Br O O C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.089437 0.061894 0.030361 0.077119 -0.276545 -0.116061 0.357016 0.316490 -0.380409 -0.383983 0.676028 -0.374533 -0.406295 -0.387900 -0.385332 -0.177357 -0.177708 -0.231297 0.297271 -0.809117 0.272552 0.269979 0.258514 0.260749 0.255264 0.255643 0.323256 0.304964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">18  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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.21583 0.79316 1.27165 1.02507 1.35574 0.42680 0.24961 0.53470 0.02012 0.01754 0.01826 1.21512 0.79176 1.28548 1.00625 1.36260 0.45137 0.23794 0.54310 0.02232 0.01755 0.01944 1.21462 0.78513 0.93107 1.37108 1.35612 0.17309 0.54233 0.54654 0.00885 0.02565 0.02159 1.21631 0.77007 1.29990 0.97965 1.36020 0.50412 0.22444 0.53133 0.01907 0.02123 0.02267 1.13237 0.85928 0.94908 0.90789 0.99069 1.28456 1.15396 0.18155 0.46327 0.34491 1.13257 0.85909 0.98309 0.85770 1.29006 0.99618 1.07968 0.38986 0.35023 0.22263 1.17437 0.81384 0.75642 0.45067 0.90962 0.91457 0.77412 -0.09957 -0.31026 0.22024 1.17435 0.81388 0.75297 0.45298 0.89898 0.89078 0.81583 -0.12779 -0.09300 0.08351 1.17434 0.81394 0.75020 0.56018 0.90187 0.94253 0.78265 0.08154 0.14237 0.21773 1.17434 0.81393 0.75018 0.56068 0.90073 0.94459 0.78091 0.07972 0.14477 0.21118 1.17434 0.81396 0.76382 0.30018 0.75689 0.93060 0.86743 -0.00497 -0.37772 0.15156 1.17448 0.81388 0.73719 0.76099 0.91004 0.80513 0.82456 0.12413 -0.03998 0.27484 1.17448 0.81388 0.73730 0.76169 0.91476 0.79368 0.82972 0.12006 -0.04878 0.28097 1.17438 0.81400 0.75257 0.56150 0.91570 0.88862 0.80783 0.05880 0.18136 0.21806 1.17438 0.81400 0.75275 0.56183 0.92050 0.88708 0.80433 0.08523 0.17385 0.19652 1.17439 0.81406 0.75489 0.52963 0.92294 0.88851 0.80326 0.00857 0.11755 0.17634 1.17439 0.81406 0.75494 0.52988 0.91416 0.89136 0.80914 -0.02755 0.13024 0.19992 1.17454 0.81400 0.74952 0.66859 0.76029 0.91629 0.84361 -0.01723 0.10277 0.20778 1.17470 0.81401 0.81266 0.22052 0.87631 0.72709 0.81777 0.02510 0.16295 0.04318 1.17437 0.81414 0.72366 0.87849 0.86480 0.77286 0.98481 0.12752 0.14860 0.28091 0.51146 0.22285 0.51138 0.22451 0.51515 0.23803 0.51493 0.23623 0.51191 0.23404 0.51185 0.23366 0.50426 0.18149 0.50383 0.18679</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br Br Br Br O O C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.071535 0.047083 0.023954 0.050998 -0.267543 -0.161095 0.395979 0.337517 -0.367337 -0.361024 0.623902 -0.385240 -0.377763 -0.372832 -0.370474 -0.190141 -0.190554 -0.220162 0.325714 -0.770156 0.265690 0.264111 0.246827 0.248837 0.254049 0.254491 0.314252 0.309380</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">2.77989454e-01 5.24291481e-01 -3.76813151e-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">0.7066 1.3326 -0.9578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7867</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.7563 -143.6976 -159.8272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6692 1.7906 -3.8158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6626 9.3961 -6.7335 -7.6692 1.7906 -3.8158</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.7685 52.1372 37.6176 38.3505 76.5438 5.7033 46.4583 19.6378 13.6389 -20.3135</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15685.4121 -2214.6717 -504.3746 -580.4335 -367.2567 -287.5434 -26.7624 -314.0504 -29.8121 -2817.6576 -2764.6761 -472.7672 -71.7830 -92.1805 -121.4501</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">-741.344482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.666E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.974E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9795982,6.9857667,-5.0061685,-5.7018957,1.3312338,-2.8369326</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H8Br4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2779895 0.5242915 -0.3768132</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="-2.19537435"
                        y3="-2.7887102"
                        z3="-0.70222159">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006236 0.000006309 0.000014052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003792 -0.000001824 -0.000012576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018775 -0.000007558 0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001861 0.000015829 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000105204 -0.000020517 0.000085776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005244 0.000003667 0.000045232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000386 -0.000025242 -0.000008731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006415 0.000019364 0.000020146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024795 0.000014264 -0.000000810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002825 0.000001122 -0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000080210 0.000012327 0.000004486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034775 -0.000012027 0.000013157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002759 0.000021195 -0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012112 0.000000176 -0.000006620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000656 -0.000017623 -0.000003402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017254 0.000000853 -0.000009716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010745 -0.000007193 0.000018073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000046267 -0.000001207 0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000067586 0.000022531 -0.000165165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000024155 -0.000039906 0.000022576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004879 -0.000010233 -0.000003664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001932 0.000002977 0.000004350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003663 -0.000018422 -0.000010341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009720 0.000006118 0.000002893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006218 -0.000013961 -0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001863 0.000002430 0.000002936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018045 0.000014906 -0.000005153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002136 0.000031646 -0.000009930</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.06886445"
                        y3="3.01002185"
                        z3="-0.28435683"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="7.1974497"
                        y3="-0.16046398"
                        z3="0.43742216"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-6.34467006"
                        y3="-1.59471743"
                        z3="-0.41474039"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.29352579"
                        y3="0.15676203"
                        z3="-0.67686643"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.7480789"
                        y3="0.01009003"
                        z3="1.62731758"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94672256"
                        y3="0.0209578"
                        z3="-0.1902792"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.42883834"
                        y3="-0.02232185"
                        z3="-0.04405142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.25320788"
                        y3="1.26092538"
                        z3="-0.17845318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19763533"
                        y3="-1.17612042"
                        z3="-0.34403382"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89449551"
                        y3="0.10171186"
                        z3="-0.46153956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.20154639"
                        y3="-1.13105597"
                        z3="-0.4758381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.14502461"
                        y3="1.2921485"
                        z3="-0.31489116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.24592211"
                        y3="1.01900495"
                        z3="-0.56171454"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.06525063"
                        y3="-1.10595529"
                        z3="0.61994085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.64949218"
                        y3="0.98627791"
                        z3="-0.42506136"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46736529"
                        y3="-1.15461202"
                        z3="0.76581066"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.24759672"
                        y3="-0.1041204"
                        z3="0.23990524"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.15357397"
                        y3="0.11130972"
                        z3="0.46035295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.5883449"
                        y3="0.23355572"
                        z3="-0.00008791"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.79823371"
                        y3="2.19630002"
                        z3="-0.02736817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70766903"
                        y3="-2.1417311"
                        z3="-0.3942828"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.79140498"
                        y3="1.85251302"
                        z3="-1.10814674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.46350839"
                        y3="-1.90807149"
                        z3="1.0608871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.26396995"
                        y3="1.79087264"
                        z3="-0.8384412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.93979007"
                        y3="-1.99052718"
                        z3="1.28907507"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.67016566"
                        y3="0.81212128"
                        z3="-0.92924425"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.21239029"
                        y3="0.63503564"
                        z3="0.80850805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">519.7645999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262273</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8Br4O2)]</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="-2.19537"
                        y3="-2.78871"
                        z3="-0.70222"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.06886"
                        y3="3.01002"
                        z3="-0.28436"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="7.19745"
                        y3="-0.16046"
                        z3="0.43742"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-6.34467"
                        y3="-1.59472"
                        z3="-0.41474"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.29353"
                        y3="0.15676"
                        z3="-0.67687"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.74808"
                        y3="0.01009"
                        z3="1.62732"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94672"
                        y3="0.02096"
                        z3="-0.19028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.42884"
                        y3="-0.02232"
                        z3="-0.04405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.25321"
                        y3="1.26093"
                        z3="-0.17845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19764"
                        y3="-1.17612"
                        z3="-0.34403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8945"
                        y3="0.10171"
                        z3="-0.46154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.20155"
                        y3="-1.13106"
                        z3="-0.47584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.14502"
                        y3="1.29215"
                        z3="-0.31489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.24592"
                        y3="1.0190"
                        z3="-0.56172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.06525"
                        y3="-1.10596"
                        z3="0.61994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.64949"
                        y3="0.98628"
                        z3="-0.42506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46737"
                        y3="-1.15461"
                        z3="0.76581"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.2476"
                        y3="-0.10412"
                        z3="0.23991"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.15357"
                        y3="0.11131"
                        z3="0.46035"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.58835"
                        y3="0.23356"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.79823"
                        y3="2.1963"
                        z3="-0.02737"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70767"
                        y3="-2.14173"
                        z3="-0.39428"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.79141"
                        y3="1.85251"
                        z3="-1.10815"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.46351"
                        y3="-1.90807"
                        z3="1.06089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.26397"
                        y3="1.79087"
                        z3="-0.83844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.93979"
                        y3="-1.99053"
                        z3="1.28907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.67017"
                        y3="0.81212"
                        z3="-0.92924"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.21239"
                        y3="0.63504"
                        z3="0.80851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <formula concise="C14H8Br4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">519.7645999999997</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/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/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-19213.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=000262273-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">000262273</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000190 0.000043 0.099525 0.019387</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.865680e-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">1251.1047353906</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-2.195374"
                                 y3="-2.78871"
                                 z3="-0.702222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.068864"
                                 y3="3.010022"
                                 z3="-0.284357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="7.19745"
                                 y3="-0.160464"
                                 z3="0.437422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-6.34467"
                                 y3="-1.594717"
                                 z3="-0.41474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.293526"
                                 y3="0.156762"
                                 z3="-0.676866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.748079"
                                 y3="0.01009"
                                 z3="1.627318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.946723"
                                 y3="0.020958"
                                 z3="-0.190279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.428838"
                                 y3="-0.022322"
                                 z3="-0.044051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.253208"
                                 y3="1.260925"
                                 z3="-0.178453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.197635"
                                 y3="-1.17612"
                                 z3="-0.344034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.894496"
                                 y3="0.101712"
                                 z3="-0.46154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.201546"
                                 y3="-1.131056"
                                 z3="-0.475838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.145025"
                                 y3="1.292149"
                                 z3="-0.314891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.245922"
                                 y3="1.019005"
                                 z3="-0.561715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.065251"
                                 y3="-1.105955"
                                 z3="0.619941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.649492"
                                 y3="0.986278"
                                 z3="-0.425061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.467365"
                                 y3="-1.154612"
                                 z3="0.765811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.247597"
                                 y3="-0.10412"
                                 z3="0.239905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.153574"
                                 y3="0.11131"
                                 z3="0.460353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.588345"
                                 y3="0.233556"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.798234"
                                 y3="2.1963"
                                 z3="-0.027368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.707669"
                                 y3="-2.141731"
                                 z3="-0.394283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.791405"
                                 y3="1.852513"
                                 z3="-1.108147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.463508"
                                 y3="-1.908071"
                                 z3="1.060887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.26397"
                                 y3="1.790873"
                                 z3="-0.838441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.93979"
                                 y3="-1.990527"
                                 z3="1.289075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.670166"
                                 y3="0.812121"
                                 z3="-0.929244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.21239"
                                 y3="0.635036"
                                 z3="0.808508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Br4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">519.7645999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.815145 0.000000 9.819960 9.820261 0.000000 4.327230 6.285152 13.644496 0.000000 3.143626 3.129689 10.554755 3.527870 0.000000 3.958653 3.933682 11.011337 3.672559 2.353167 0.000000 4.246068 4.247013 6.284784 7.471626 4.270237 5.034376 0.000000 5.428575 5.429750 4.794847 8.921002 5.760033 6.399127 1.489940 0.000000 4.761243 2.909050 7.114924 7.193227 3.747921 4.564613 1.420782 2.529457 0.000000 2.907789 4.760710 7.116153 6.556064 3.751740 4.567492 1.420482 2.529725 2.443296 0.000000 2.915989 2.918915 9.140041 4.762784 1.416574 2.794189 2.855281 4.345216 2.456938 2.454318 0.000000 1.945960 4.235261 8.504071 5.164343 2.464806 3.494325 2.454331 3.820395 2.815372 1.406098 1.414249 0.000000 4.231627 1.950769 8.501350 5.948132 2.456865 3.491667 2.450891 3.817550 1.405221 2.809971 1.414338 2.429202 0.000000 6.642751 5.682255 4.243112 9.941459 6.597053 7.397691 2.533847 1.421254 3.026839 3.762713 5.222582 4.940659 4.406353 0.000000 5.679257 6.642150 4.242916 9.479244 6.611370 6.977237 2.532696 1.421326 3.761268 3.026118 5.217964 4.405328 4.934697 2.438116 0.000000 7.821735 7.017952 2.924207 11.293062 7.990184 8.699678 3.833727 2.468552 4.411752 4.949905 6.603603 6.222566 5.803630 1.410586 2.824763 0.000000 7.015518 7.821082 2.923959 10.885196 8.002028 8.342197 3.832883 2.468512 4.948290 4.411668 6.599850 5.803344 6.217192 2.824687 1.410521 2.456574 0.000000 7.968215 7.968898 1.960641 11.706028 8.594144 9.102755 4.324144 2.834206 5.194448 5.195410 7.179407 6.569500 6.566809 2.431195 2.431200 1.410276 1.410274 0.000000 3.687308 3.647347 11.354300 2.911566 1.426540 1.239548 5.142423 6.603062 4.598849 4.608420 2.439962 3.336824 3.323665 7.524698 7.322475 8.890641 8.718741 9.406223 0.000000 4.597753 4.491806 12.799345 2.021521 2.393767 2.466772 6.541291 8.021386 5.933889 5.965153 3.724895 4.618713 4.578516 8.886880 8.778579 10.274264 10.179927 10.843858 1.511793 0.000000 5.853840 2.991394 6.835227 8.095860 4.617798 5.309092 2.186482 2.753440 1.093072 3.440089 3.438982 3.907882 2.162502 2.768163 4.057495 4.056415 5.031925 5.015994 5.394947 6.681429 0.000000 2.990162 5.853356 6.836257 7.073551 4.623038 5.345175 2.185403 2.752631 3.439649 1.093190 3.436397 2.161762 3.902603 4.057217 2.767612 5.032232 4.056542 5.016473 5.425705 6.740710 4.354462 0.000000 6.824492 5.063662 5.084692 9.789386 6.331505 7.324080 2.756797 2.186038 2.767084 4.060065 5.043914 5.024456 4.054472 1.095404 3.437123 2.160893 3.919612 3.417387 7.329714 8.606336 2.293252 4.561309 0.000000 5.058583 6.822002 5.084589 8.936424 6.358204 6.525642 2.754488 2.185896 4.057576 2.764731 5.034800 4.049432 5.015544 3.436973 1.095408 3.919671 2.161068 3.417514 6.944373 8.399082 4.561063 2.292398 4.353644 0.000000 8.754025 7.454112 3.028843 12.099680 8.713619 9.511476 4.710768 3.457847 5.081748 5.891964 7.364710 7.104368 6.449655 2.178273 3.918272 1.093544 3.447330 2.180389 9.653908 10.995491 4.556864 6.035108 2.487995 5.013205 0.000000 7.450700 8.752280 3.028444 11.419225 8.732884 8.921656 4.709474 3.457736 5.889790 5.081175 7.358640 6.447450 7.097439 3.918149 2.178097 3.447304 1.093501 2.180375 9.369833 10.837440 6.034487 4.557127 5.013102 2.488140 4.350908 0.000000 5.009162 4.268023 12.976488 2.551968 2.478227 3.297527 6.704866 8.189855 5.987610 6.223075 3.870286 4.893882 4.591814 8.926058 9.076701 10.333435 10.464740 11.018346 2.173055 1.097617 6.676042 7.048986 8.527169 8.804358 10.978230 11.195845 0.000000 5.490060 4.899359 13.438539 2.546690 3.309811 2.670924 7.254486 8.708031 6.570372 6.759960 4.532291 5.466002 5.231827 9.564759 9.441463 10.937346 10.828750 11.497868 2.152725 1.097472 7.230842 7.552772 9.285696 9.044462 11.651405 11.467155 1.828975 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8Br4O2</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="-1.952465"
                                 y3="-2.48182"
                                 z3="-0.416645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.431768"
                                 y3="3.304008"
                                 z3="-0.154006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="7.63693"
                                 y3="-0.449714"
                                 z3="0.171288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-5.995439"
                                 y3="-1.012604"
                                 z3="0.053131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.85625"
                                 y3="0.52908"
                                 z3="-0.410087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.196657"
                                 y3="0.463537"
                                 z3="1.917406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.38632"
                                 y3="0.126703"
                                 z3="-0.138759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.868252"
                                 y3="-0.010292"
                                 z3="-0.06784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775492"
                                 y3="1.40938"
                                 z3="-0.122965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.554793"
                                 y3="-1.021862"
                                 z3="-0.223202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.454212"
                                 y3="0.387314"
                                 z3="-0.265613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.843615"
                                 y3="-0.888199"
                                 z3="-0.284029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.623106"
                                 y3="1.529071"
                                 z3="-0.188114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.721987"
                                 y3="0.963578"
                                 z3="-0.653228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.467999"
                                 y3="-1.118308"
                                 z3="0.590014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.125818"
                                 y3="0.842042"
                                 z3="-0.588099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.869843"
                                 y3="-1.255436"
                                 z3="0.664826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.687006"
                                 y3="-0.270192"
                                 z3="0.072869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.656025"
                                 y3="0.565233"
                                 z3="0.77062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.10234"
                                 y3="0.770948"
                                 z3="0.381556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.386712"
                                 y3="2.310172"
                                 z3="-0.024019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.998366"
                                 y3="-2.019675"
                                 z3="-0.27493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.293661"
                                 y3="1.812758"
                                 z3="-1.196678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.840162"
                                 y3="-1.869338"
                                 z3="1.081637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.767964"
                                 y3="1.595322"
                                 z3="-1.052919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.314634"
                                 y3="-2.108703"
                                 z3="1.184287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.195903"
                                 y3="1.332917"
                                 z3="-0.556634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.655619"
                                 y3="1.230234"
                                 z3="1.210642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Br4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">519.7645999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2908433 0.0486004 0.0424640</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= 8778 NPrTT= 43162 LenC2= 7792 LenP2D= 25224.</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= 220 RedAO= T EigKep= 4.36D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28.</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">-741.053008567677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.932645169120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120363398557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.198104582434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265459413313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.092974776452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105129805982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.317194778688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224220002236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.342498584081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025303805393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344041718230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001543134149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344508092098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000466373868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344523132054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015039955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344525688480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002556427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344525953469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344526000276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344526001981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344526002311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344526002307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.344526002332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-741.344526002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.024167928259e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.207432830871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.512566776652e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166798 IEndB=      166798 NGot=   939524096 MDV=   643857094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857094 LenY=   643808253</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=  24310 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523592 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=300905770.</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= 24310 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 7.31D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 1.30D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 1.18D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 2.12D-03 3.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 5.06D-07 5.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 5.93D-11 5.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 1.05D-14 1.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 446 with 87 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 239.72 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">387.095 2.031 228.171 5.658 -9.768 103.902</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.024 13.510 453.070 20.290 -32.131 194.322</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">PT2243.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 18:52:12 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.84404 -18.79858 -10.06844 -10.01043 -9.99385 -9.99249 -9.98293 -9.97985 -9.95803 -9.94828 -9.94581 -9.94513 -9.93865 -9.93848 -9.93709 -9.93682 -1.04778 -0.97775 -0.83942 -0.81833 -0.79119 -0.78093 -0.77526 -0.75573 -0.72659 -0.70944 -0.69426 -0.69333 -0.66798 -0.60852 -0.59261 -0.57017 -0.56655 -0.54181 -0.49716 -0.48112 -0.47749 -0.45198 -0.44051 -0.43595 -0.43534 -0.42403 -0.41660 -0.41056 -0.40981 -0.40311 -0.39301 -0.37733 -0.36833 -0.36100 -0.35393 -0.35006 -0.33657 -0.33261 -0.31739 -0.30645 -0.29876 -0.27964 -0.27807 -0.27354 -0.26837 -0.26585 -0.25784 -0.25709 -0.25646 -0.24935 -0.23935 -0.22437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.11671 -0.09548 -0.08477 -0.07813 -0.06674 -0.05712 -0.04933 -0.04077 -0.03537 0.01504 0.03129 0.03242 0.03859 0.03967 0.04158 0.04629 0.04821 0.05216 0.05434 0.05777 0.06260 0.06447 0.07835 0.08515 0.08723 0.10311 0.12108 0.12630 0.13888 0.15158 0.15198 0.15409 0.16143 0.16507 0.17762 0.18760 0.18951 0.19170 0.20434 0.21156 0.24638 0.24997 0.26180 0.26647 0.27454 0.28059 0.28992 0.29315 0.29858 0.29957 0.30376 0.31386 0.32565 0.32782 0.32880 0.33182 0.33954 0.34236 0.34938 0.35579 0.36000 0.36704 0.37234 0.37593 0.38013 0.38196 0.38857 0.39738 0.39976 0.41072 0.41304 0.41538 0.41713 0.42408 0.43006 0.43387 0.44393 0.44706 0.45415 0.46598 0.46972 0.47356 0.47595 0.48854 0.49108 0.50576 0.51589 0.53426 0.53684 0.54751 0.55788 0.58319 0.59192 0.60235 0.62083 0.63276 0.63592 0.65899 0.67190 0.71347 0.71928 0.72468 0.75030 0.78573 0.80910 0.83234 0.85515 0.85929 0.86952 0.89389 0.91398 0.92229 0.94409 0.95229 0.96621 0.96999 1.00759 1.02616 1.03178 1.04728 1.06291 1.08982 1.15740 1.18688 1.19828 1.22252 1.27355 1.32123 1.36863 1.43116 1.62056 1.72865 6.29497 7.38090 7.75271 8.32125 22.23466 22.33422 22.38005 22.49602 22.53492 22.54180 22.55783 22.57344 22.60886 22.67025 22.67319 22.67721 22.74558 22.77238 41.49001 41.51766</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br Br Br Br O O C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.071512 0.046974 0.023970 0.051026 -0.267511 -0.161038 0.395996 0.337566 -0.367459 -0.361037 0.624117 -0.385313 -0.377576 -0.372865 -0.370464 -0.190161 -0.190535 -0.220181 0.325500 -0.770187 0.265720 0.264104 0.246830 0.248834 0.254052 0.254478 0.314263 0.309387</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br Br Br O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.071512 0.046974 0.023970 0.051026 -0.267511 -0.161038 0.395996 0.337566 -0.101739 -0.096933 0.624117 -0.385313 -0.377576 -0.126036 -0.121630 0.063890 0.063943 -0.220181 0.325500 -0.146537</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">2.90942214e-01 4.96373322e-01 -4.03843710e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87094535e+02 2.03083256e+00 2.28171411e+02 5.65824004e+00 -9.76801827e+00 1.03902276e+02</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">-0.7206 -0.0002 0.0004 0.0005 3.2919 4.3449 9.4776 23.4695 26.5020</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">9.4495 23.4430 26.4849 34.3220 43.7223 46.8026 59.2244 93.2789 107.2957 119.6515 138.6846 172.1813 186.1463 190.8588 236.1480 254.5318 274.4690 287.0268 328.0508 371.0237 405.8446 412.4897 432.5563 480.7192 504.2295 507.0989 560.9541 581.0551 600.2225 626.1686 658.5005 693.9638 712.0577 713.5069 724.4084 760.7295 799.0662 830.7097 831.1244 873.8566 885.0736 888.6718 899.5478 956.4784 968.2172 993.0363 1023.3812 1047.7516 1061.0146 1068.9233 1118.4568 1188.8395 1196.3430 1209.9193 1218.8649 1233.6743 1288.0924 1299.7098 1325.6093 1358.7584 1387.8952 1397.9175 1427.7050 1436.2121 1485.1905 1537.6646 1573.2088 1589.0527 1597.6940 1677.5115 3086.1070 3141.5438 3143.4944 3168.3114 3171.2378 3172.5806 3174.8950 3181.8949</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">25.4862 24.1997 9.2216 14.4224 13.7853 3.9551 13.7872 15.9105 26.4673 11.1716 8.2064 14.7407 10.3586 4.8425 8.5449 9.5371 10.5850 5.9291 5.3166 6.5859 3.2959 4.1067 5.6870 5.9457 5.0319 4.5580 5.4501 6.4263 5.4827 7.2642 4.6099 4.9750 6.5810 5.8659 4.6900 7.5951 6.5240 1.4410 1.2894 5.7917 1.6330 1.4123 1.8000 1.3470 1.3880 5.1156 7.5080 3.3072 2.0553 2.1240 1.3969 1.7122 1.1735 1.6944 2.0098 1.2335 3.6105 1.2651 3.0866 10.6207 4.7670 3.2128 1.1165 2.9407 2.9330 7.9779 7.7015 7.2248 6.0455 11.7336 1.0555 1.0891 1.0891 1.0918 1.0952 1.0929 1.0963 1.1126</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0013 0.0078 0.0038 0.0100 0.0155 0.0051 0.0285 0.0816 0.1795 0.0942 0.0930 0.2575 0.2115 0.1039 0.2808 0.3640 0.4698 0.2878 0.3371 0.5342 0.3199 0.4117 0.6269 0.8095 0.7538 0.6906 1.0104 1.2783 1.1638 1.6781 1.1777 1.4116 1.9660 1.7595 1.4501 2.5897 2.4543 0.5859 0.5248 2.6058 0.7537 0.6572 0.8582 0.7261 0.7667 2.9722 4.6329 2.1391 1.3632 1.4299 1.0295 1.4258 0.9895 1.4614 1.7592 1.1061 3.5295 1.2591 3.1957 11.5528 5.4102 3.6991 1.3409 3.5739 3.8118 11.1138 11.2305 10.7486 9.0922 19.4542 5.9228 6.3329 6.3405 6.4575 6.4896 6.4812 6.5109 6.6368</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.2705 0.1123 0.4023 0.6595 0.6468 0.0228 0.3535 0.9374 0.3156 0.6758 2.1684 1.0079 0.6704 0.0533 4.1008 1.0914 1.0262 1.1562 9.6069 2.4065 0.6767 0.0891 2.7338 4.5608 2.5536 34.3381 3.8431 27.8460 2.5688 0.3950 7.4107 0.3518 11.3810 31.1772 42.7558 36.7521 74.1912 66.9563 13.7931 60.1131 14.8491 4.9081 7.6250 0.0627 2.7398 75.8653 19.2578 12.9511 318.0399 6.8764 5.2058 316.3316 23.0282 7.6815 4.6753 21.9842 33.8180 0.9530 17.4076 0.0492 25.6955 2.5784 34.3513 189.1576 33.6469 71.5459 5.7661 48.9351 30.4411 163.0339 3.4459 4.4330 10.5522 0.3634 6.5201 1.5914 1.0459 0.0952</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.01 0.29 0.00 0.02 0.04 0.01 -0.01 -0.15 0.03 0.04 -0.39 -0.01 0.03 0.16 -0.03 -0.26 0.14 0.00 0.01 0.09 0.00 0.01 0.04 0.00 0.02 0.05 -0.01 0.01 0.17 -0.01 0.01 0.14 -0.01 0.01 0.19 0.00 0.02 0.08 -0.02 -0.02 -0.04 0.02 0.04 0.06 -0.02 -0.02 -0.09 0.02 0.03 0.01 0.00 0.00 -0.07 -0.02 -0.11 0.15 -0.01 -0.04 0.16 0.00 0.02 -0.01 -0.01 0.01 0.20 -0.04 -0.04 -0.06 0.03 0.06 0.12 -0.03 -0.05 -0.16 0.04 0.05 0.03 0.00 0.23 0.32 -0.05 -0.29 0.28 -0.06 0.20 0.00 0.05 0.19 -0.08 -0.05 -0.17 0.03 0.11 -0.30 0.05 -0.01 0.22 0.01 0.02 -0.33 0.00 -0.02 0.13 -0.03 -0.02 0.08 0.00 0.01 0.15 -0.06 -0.04 0.15 0.00 -0.01 0.19 -0.03 -0.04 0.18 -0.01 0.01 0.18 -0.06 0.03 0.02 -0.03 -0.08 0.08 0.04 0.02 -0.05 -0.01 -0.09 0.01 0.06 -0.04 -0.05 0.02 -0.01 -0.14 0.03 -0.03 -0.23 0.08 0.03 0.14 -0.09 -0.06 0.14 0.01 0.07 0.03 -0.05 -0.12 0.13 0.07 0.06 -0.09 -0.04 -0.14 0.01 0.09 -0.11 -0.20 0.11 -0.05 -0.32 0.12 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                        id="a17"
                        x3="4.467365"
                        y3="-1.154612"
                        z3="0.765811"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.247597"
                        y3="-0.10412"
                        z3="0.239905"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.153574"
                        y3="0.11131"
                        z3="0.460353"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.588345"
                        y3="0.233556"
                        z3="-0.000088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.798234"
                        y3="2.1963"
                        z3="-0.027368"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.707669"
                        y3="-2.141731"
                        z3="-0.394283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.791405"
                        y3="1.852513"
                        z3="-1.108147"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.463508"
                        y3="-1.908071"
                        z3="1.060887"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.26397"
                        y3="1.790873"
                        z3="-0.838441"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.93979"
                        y3="-1.990527"
                        z3="1.289075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.670166"
                        y3="0.812121"
                        z3="-0.929244"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.21239"
                        y3="0.635036"
                        z3="0.808508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">519.7645999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8Br4O2/c15-7-13(19)20-14-11(17)5-9(6-12(14)18)8-1-3-10(16)4-2-8/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,9,10,20,8,7,18,13,12,19,11,4,3,2,1,6,5/E:(1,2)(3,4)(5,6)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:28BrBrBrBrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s7;s7;s5;s1s10s11;s2s9s11;s8;s8;s14;s15;s3s16s17;s5s6;s4s19;s9;s10;s14;s15;s16;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
