<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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="-4.7422"
                        y3="-0.15646"
                        z3="-0.15977"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-1.12057"
                        y3="2.92503"
                        z3="-0.29934"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.67936"
                        y3="-1.71094"
                        z3="0.30082"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.54903"
                        y3="0.37987"
                        z3="-0.41501"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.09227"
                        y3="-1.15175"
                        z3="1.47253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.99541"
                        y3="0.01731"
                        z3="0.64079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51883"
                        y3="0.17858"
                        z3="0.33655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8090"
                        y3="-0.17852"
                        z3="-0.65897"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32441"
                        y3="-0.95389"
                        z3="0.49977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.65851"
                        y3="-0.77613"
                        z3="0.22437"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00978"
                        y3="1.39906"
                        z3="-0.0830"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18357"
                        y3="0.48224"
                        z3="-0.20768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3824"
                        y3="1.5886"
                        z3="-0.37032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48963"
                        y3="-1.46941"
                        z3="-1.37468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.90513"
                        y3="-1.00699"
                        z3="-0.09014"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3776"
                        y3="0.88454"
                        z3="1.2373"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.6881"
                        y3="0.69946"
                        z3="-1.33531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.09136"
                        y3="-1.90427"
                        z3="0.84701"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.77952"
                        y3="2.54926"
                        z3="-0.69616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.45672"
                        y3="-1.46145"
                        z3="-1.75552"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.57134"
                        y3="-2.33929"
                        z3="-0.70363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.15239"
                        y3="-1.64979"
                        z3="-2.23142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5756"
                        y3="-0.9873"
                        z3="0.77955"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.28797"
                        y3="-1.4786"
                        z3="-1.00484"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02325"
                        y3="-1.29327"
                        z3="1.7579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C10H10Br2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.9131999999999</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/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/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-5164.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=000230519.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">000230519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 11 10 15 12 15 6 25 7 8 16 9 11 14 17 10 18 12 13 13 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9967 1.9113 1.3863 1.4666 1.3849 1.4682 1.438 0.984 1.5162 1.5458 1.1198 1.4213 1.3946 1.5102 1.1149 1.3738 1.0939 1.4303 1.4151 1.3756 1.0894 1.1009 1.1017 1.0981 1.0983 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 12 6 5 5 5 7 7 8 6 6 9 1 1 1 6 6 14 7 7 10 3 3 9 2 2 7 4 4 10 11 11 12 8 8 8 20 20 21 3 3 3 4 4 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">15 15 25 7 8 16 8 16 16 9 11 11 6 14 17 14 17 17 10 18 18 9 12 12 7 13 13 10 13 13 12 19 19 20 21 22 21 22 22 4 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">106.0872 106.0117 110.3899 105.553 110.3576 107.3674 110.9355 110.91 111.4915 118.0331 121.5051 120.4604 107.3349 109.4316 104.3567 113.2948 110.6857 111.268 116.745 120.2106 123.0348 128.0832 109.8514 122.0651 120.5691 116.3419 123.089 110.0062 128.0235 121.9703 115.6701 122.1704 122.1592 110.8661 111.7513 112.491 106.6192 107.312 107.5036 108.0386 107.9231 107.8978 107.8385 107.8144 117.0324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">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="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">15 15 10 10 10 15 15 12 12 12 25 25 25 5 5 8 8 16 16 5 5 5 7 7 7 16 16 16 6 6 11 11 6 6 9 9 1 1 1 6 6 6 17 17 17 7 7 18 18 3 3 9 9 2 2 7 7 4 4 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">10 10 15 15 15 12 12 15 15 15 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">9 12 4 23 24 10 13 3 23 24 7 8 16 9 11 9 11 9 11 1 14 17 1 14 17 1 14 17 10 18 10 18 2 13 2 13 20 21 22 20 21 22 20 21 22 3 12 3 12 4 13 4 13 12 19 12 19 11 19 11 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-179.7257 0.4743 -0.6983 115.6569 -117.0119 -0.3743 179.6377 0.6597 -115.7504 117.0276 176.6771 -63.3969 58.3041 19.772 -159.8009 -99.7728 80.6542 135.7499 -43.8231 70.1093 -50.8102 -176.5928 -173.2647 65.8158 -59.9668 -49.1178 -170.0374 64.1801 -179.6318 -0.7229 -0.0542 178.8547 -0.2849 179.7199 -179.8477 0.1571 173.9534 -67.2544 53.788 -66.3184 52.4738 173.5162 59.1526 177.9448 -61.0128 -179.8519 -0.0738 1.2729 -178.9491 -0.0647 179.9242 -179.879 0.1099 179.8845 0.0713 -0.1201 -179.9334 179.9756 -0.2111 -0.0111 179.8021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5886 NPrTT= 29235 LenC2= 5548 LenP2D= 18984.</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= 172 RedAO= T EigKep= 3.77D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 8 out of a maximum of 142</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="69">0.00470 0.00630 0.00847 0.00996 0.01028 0.01446 0.01809 0.01958 0.02023 0.02042 0.02129 0.02163 0.02237 0.02658 0.03469 0.05211 0.05655 0.05828 0.05970 0.06441 0.07350 0.07852 0.09821 0.10272 0.11505 0.11803 0.12755 0.15010 0.15961 0.15987 0.16003 0.16021 0.16232 0.17187 0.18101 0.19508 0.20434 0.22726 0.23088 0.23493 0.24754 0.24971 0.25109 0.25465 0.28024 0.28712 0.31068 0.31581 0.32190 0.32790 0.33413 0.33577 0.33790 0.33866 0.33891 0.33932 0.34686 0.34892 0.35466 0.38211 0.40236 0.40682 0.41593 0.45424 0.46081 0.47004 0.48399 0.49914 0.51305</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.33530315D-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">0.00055007 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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:double" dictRef="g:lastval" size="132">3.92504 3.72661 2.67514 2.81075 2.66823 2.81975 2.76332 1.87688 2.88647 2.94180 2.09514 2.69823 2.67763 2.88492 2.08098 2.62975 2.06195 2.66660 2.68473 2.63662 2.06203 2.09135 2.08364 2.08233 2.08480 2.08445 1.84446 1.84008 1.87847 1.87594 1.94320 1.92730 1.92775 1.91095 1.87897 2.07160 2.13888 2.07269 1.85702 1.89584 1.77705 2.02113 1.92485 1.96788 2.06121 2.07704 2.14450 2.22712 1.92611 2.12994 2.10941 2.02327 2.15035 1.93444 2.22453 2.12417 2.02797 2.12819 2.12701 1.90618 1.94024 1.93593 1.88819 1.88908 1.90290 1.87961 1.90430 1.90378 1.89954 1.89938 1.97492 -3.13029 0.00590 -0.01034 2.04881 -2.06901 -0.00750 3.12415 0.01092 -2.05129 2.07243 -3.13119 -1.01782 1.06846 0.36493 -2.78421 -1.75812 1.37593 2.45888 -0.69026 1.14663 -0.96173 3.06050 -3.05377 1.12106 -1.13990 -0.96814 -3.07650 0.94572 3.12700 -0.04529 -0.00734 3.10356 0.03324 -3.12769 -3.11589 0.00635 3.04233 -1.15868 0.96169 -1.15355 0.92863 3.04900 1.08641 -3.11460 -0.99423 3.13745 0.00184 0.02782 -3.10779 0.00106 -3.13125 3.13761 0.00529 3.12362 -0.01137 0.00050 -3.13450 -3.13696 -0.00196 -0.00629 3.12871</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00002 0.00006 0.00000 0.00001 0.00000 -0.00003 -0.00007 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00006 0.00001 0.00004 0.00004 0.00005 0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00005 0.00005 0.00000 0.00004 0.00003 0.00001 -0.00012 0.00006 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00005 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00004 -0.00006 -0.00007 -0.00005 0.00009 0.00004 0.00006 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00009 -0.00001 -0.00001 0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00038 -0.00031 -0.00044 -0.00012 -0.00022 -0.00017 -0.00027 -0.00004 -0.00015 -0.00031 -0.00031 -0.00036 -0.00023 -0.00022 -0.00028 -0.00028 -0.00027 -0.00032 -0.00007 -0.00011 0.00003 -0.00001 0.00003 0.00009 -0.00007 -0.00001 -0.00017 -0.00014 -0.00015 -0.00021 -0.00018 -0.00018 -0.00019 -0.00015 -0.00016 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">0.00019 -0.00004 -0.00001 -0.00001 -0.00006 0.00015 -0.00002 0.00010 0.00007 0.00003 0.00000 -0.00006 -0.00011 0.00006 -0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00005 -0.00003 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00018 -0.00014 0.00013 0.00012 0.00000 -0.00011 0.00000 -0.00005 0.00003 0.00001 0.00013 -0.00002 -0.00001 0.00016 -0.00010 -0.00016 0.00004 -0.00014 0.00009 0.00003 0.00000 -0.00003 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00007 -0.00012 0.00005 -0.00004 0.00001 -0.00007 0.00001 0.00008 0.00002 -0.00006 0.00011 0.00010 0.00005 0.00006 -0.00025 0.00007 0.00011 -0.00018 -0.00010 -0.00027 -0.00011 -0.00010 0.00018 0.00006 0.00030 0.00082 0.00080 0.00096 0.00014 -0.00002 0.00007 -0.00009 0.00015 -0.00002 -0.00026 -0.00042 -0.00024 -0.00035 -0.00051 -0.00033 -0.00048 -0.00064 -0.00047 -0.00013 -0.00017 0.00003 -0.00001 0.00015 0.00019 -0.00002 0.00002 0.00064 0.00063 0.00061 0.00089 0.00088 0.00086 0.00074 0.00074 0.00072 -0.00001 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00012 -0.00003 0.00003 0.00003 -0.00001 0.00017 0.00003 0.00012 0.00005 0.00005 -0.00001 -0.00007 -0.00013 0.00011 -0.00004 0.00001 0.00004 -0.00007 -0.00004 -0.00003 0.00004 0.00005 -0.00004 0.00003 0.00005 0.00005 -0.00002 -0.00004 -0.00023 -0.00009 0.00012 0.00016 0.00003 -0.00010 -0.00013 0.00001 0.00001 -0.00002 0.00008 -0.00002 -0.00002 0.00018 -0.00012 -0.00012 0.00005 -0.00017 0.00012 0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00013 0.00009 -0.00010 -0.00006 -0.00013 0.00010 0.00011 0.00008 -0.00002 0.00012 0.00011 0.00007 0.00008 -0.00034 0.00006 0.00010 -0.00017 -0.00004 -0.00031 -0.00012 -0.00011 0.00017 0.00001 0.00034 0.00044 0.00050 0.00052 0.00002 -0.00025 -0.00009 -0.00036 0.00010 -0.00017 -0.00057 -0.00073 -0.00060 -0.00058 -0.00073 -0.00061 -0.00076 -0.00091 -0.00079 -0.00020 -0.00029 0.00006 -0.00003 0.00018 0.00028 -0.00009 0.00001 0.00046 0.00049 0.00046 0.00068 0.00071 0.00068 0.00056 0.00059 0.00056 -0.00005 -0.00009 0.00005 0.00001 0.00001 0.00001 0.00005 0.00004 0.00004 0.00003 -0.00005 -0.00006 0.00002 0.00003 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.92517 3.72658 2.67517 2.81079 2.66822 2.81991 2.76335 1.87700 2.88652 2.94186 2.09513 2.69816 2.67750 2.88503 2.08093 2.62976 2.06198 2.66653 2.68469 2.63659 2.06207 2.09140 2.08360 2.08237 2.08486 2.08450 1.84445 1.84004 1.87824 1.87585 1.94332 1.92745 1.92778 1.91085 1.87884 2.07161 2.13889 2.07266 1.85710 1.89583 1.77703 2.02131 1.92473 1.96776 2.06126 2.07687 2.14462 2.22712 1.92614 2.12991 2.10946 2.02321 2.15036 1.93449 2.22451 2.12414 2.02801 2.12806 2.12710 1.90609 1.94018 1.93581 1.88829 1.88919 1.90298 1.87959 1.90442 1.90389 1.89960 1.89946 1.97458 -3.13023 0.00600 -0.01051 2.04877 -2.06932 -0.00762 3.12404 0.01110 -2.05128 2.07277 -3.13076 -1.01733 1.06898 0.36495 -2.78445 -1.75821 1.37557 2.45898 -0.69042 1.14606 -0.96245 3.05990 -3.05435 1.12032 -1.14051 -0.96890 -3.07741 0.94494 3.12680 -0.04557 -0.00728 3.10353 0.03342 -3.12742 -3.11598 0.00636 3.04279 -1.15819 0.96215 -1.15287 0.92934 3.04968 1.08697 -3.11401 -0.99367 3.13741 0.00175 0.02787 -3.10778 0.00107 -3.13125 3.13765 0.00533 3.12367 -0.01134 0.00044 -3.13457 -3.13694 -0.00192 -0.00626 3.12875</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">0.000068 0.000015 0.002269 0.000550</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">-9.230093e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 11 10 15 12 15 6 25 7 8 16 9 11 14 17 10 18 12 13 13 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.077 1.972 1.4156 1.4874 1.412 1.4921 1.4623 0.9932 1.5275 1.5567 1.1087 1.4278 1.4169 1.5266 1.1012 1.3916 1.0911 1.4111 1.4207 1.3952 1.0912 1.1067 1.1026 1.1019 1.1032 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 12 6 5 5 5 7 7 8 6 6 9 1 1 1 6 6 14 7 7 10 3 3 9 2 2 7 4 4 10 11 11 12 8 8 8 20 20 21 3 3 3 4 4 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">15 15 25 7 8 16 8 16 16 9 11 11 6 14 17 14 17 17 10 18 18 9 12 12 7 13 13 10 13 13 12 19 19 20 21 22 21 22 22 4 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">105.6799 105.429 107.6285 107.4835 111.337 110.426 110.4519 109.4894 107.6568 118.6939 122.5486 118.7562 106.3994 108.6239 101.8175 115.802 110.2856 112.7514 118.0985 119.0057 122.871 127.6046 110.3579 122.0367 120.8603 115.9249 123.2063 110.8354 127.456 121.7061 116.1942 121.936 121.8686 109.2163 111.1674 110.9209 108.1852 108.2362 109.0282 107.6938 109.1083 109.0787 108.8355 108.8263 113.1548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">15 15 10 10 10 15 15 12 12 12 25 25 25 5 5 8 8 16 16 5 5 5 7 7 7 16 16 16 6 6 11 11 6 6 9 9 1 1 1 6 6 6 17 17 17 7 7 18 18 3 3 9 9 2 2 7 7 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 10 15 15 15 12 12 15 15 15 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 12 4 23 24 10 13 3 23 24 7 8 16 9 11 9 11 9 11 1 14 17 1 14 17 1 14 17 10 18 10 18 2 13 2 13 20 21 22 20 21 22 20 21 22 3 12 3 12 4 13 4 13 12 19 12 19 11 19 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-179.3523 0.3381 -0.5923 117.3879 -118.5455 -0.4298 179.0005 0.6258 -117.5304 118.7417 -179.4041 -58.3169 61.2183 20.9088 -159.5233 -100.7328 78.8351 140.8833 -39.5488 65.6972 -55.103 175.3535 -174.968 64.2318 -65.3117 -55.4704 -176.2706 54.186 179.1638 -2.5948 -0.4207 177.8206 1.9047 -179.2036 -178.5276 0.364 174.3124 -66.3875 55.1009 -66.0936 53.2065 174.6949 62.2466 -178.4532 -56.9649 179.7629 0.1053 1.5942 -178.0634 0.0609 -179.4076 179.7715 0.3031 178.9705 -0.6517 0.0284 -179.5938 -179.7346 -0.1121 -0.3605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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="-4.742196"
                                 y3="-0.156457"
                                 z3="-0.159774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.120574"
                                 y3="2.925025"
                                 z3="-0.299342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.679364"
                                 y3="-1.710937"
                                 z3="0.300816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.549025"
                                 y3="0.379865"
                                 z3="-0.415012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.092269"
                                 y3="-1.151751"
                                 z3="1.472525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.995407"
                                 y3="0.017308"
                                 z3="0.640785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.518833"
                                 y3="0.178579"
                                 z3="0.336549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.809001"
                                 y3="-0.178521"
                                 z3="-0.658969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.32441"
                                 y3="-0.953891"
                                 z3="0.499772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.658509"
                                 y3="-0.77613"
                                 z3="0.224366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.009782"
                                 y3="1.399061"
                                 z3="-0.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.183572"
                                 y3="0.482243"
                                 z3="-0.207678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.382396"
                                 y3="1.588602"
                                 z3="-0.370315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.48963"
                                 y3="-1.469405"
                                 z3="-1.374682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.905128"
                                 y3="-1.006989"
                                 z3="-0.090138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.377605"
                                 y3="0.884535"
                                 z3="1.237301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.688104"
                                 y3="0.699464"
                                 z3="-1.335305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.091363"
                                 y3="-1.904274"
                                 z3="0.847009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.779523"
                                 y3="2.54926"
                                 z3="-0.696159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.456717"
                                 y3="-1.461449"
                                 z3="-1.755518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.571345"
                                 y3="-2.339292"
                                 z3="-0.703626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.152393"
                                 y3="-1.649787"
                                 z3="-2.231418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.575602"
                                 y3="-0.987297"
                                 z3="0.779549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.287969"
                                 y3="-1.478595"
                                 z3="-1.00484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.023245"
                                 y3="-1.293267"
                                 z3="1.757904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.9131999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.757222 0.000000 7.596585 6.024273 0.000000 8.312469 5.319434 2.374905 0.000000 3.267587 4.550144 4.945106 6.142706 0.000000 2.866346 3.178677 4.995587 5.655695 1.438010 0.000000 4.265604 2.882606 3.714837 4.141597 2.352854 1.516192 0.000000 1.996729 3.551354 5.778550 6.387159 2.450336 1.545848 2.522587 0.000000 5.171209 4.215750 2.481635 3.607475 2.612611 2.518861 1.421333 3.429598 0.000000 6.442095 4.657909 1.386309 2.306335 3.970809 3.762187 2.380099 4.593045 1.373779 0.000000 5.000682 1.911302 4.116560 3.698004 3.653070 2.540451 1.394644 3.281165 2.444381 2.746676 0.000000 6.955321 4.110105 2.305301 1.384894 4.876047 4.289513 2.773335 5.056289 2.453457 1.430334 2.362512 0.000000 6.371827 2.838296 3.608254 2.481396 4.793630 3.860161 2.470323 4.557834 2.888019 2.453944 1.415113 1.375632 0.000000 2.876437 4.726699 5.439130 6.387967 2.892298 2.552779 3.086779 1.510174 3.420256 4.499405 4.017910 5.197080 5.035151 0.000000 8.689331 6.384527 1.466590 1.468236 6.199326 6.033220 4.599898 6.788922 3.629374 2.280242 4.578520 2.279338 3.630395 6.538869 0.000000 2.937137 2.846928 5.760765 6.173311 2.069591 1.119817 2.182833 2.216310 3.350320 4.480409 2.776247 4.801473 4.149427 3.517959 6.694228 0.000000 2.516698 2.912643 6.107097 6.312754 3.415542 2.202294 2.787858 1.114856 3.895681 4.847989 3.055535 5.005193 4.276768 2.178287 6.923376 2.597877 0.000000 5.069391 5.069075 2.830660 4.479108 2.227372 2.713004 2.186682 3.554117 1.093923 2.173119 3.433245 3.461670 3.981711 3.297985 4.201822 3.627215 4.276097 0.000000 7.081062 2.951140 4.466873 2.813620 5.778533 4.737963 3.459632 5.338232 3.977395 3.452569 2.197932 2.162043 1.089380 5.902180 4.187167 4.877632 4.877494 5.071050 0.000000 3.878631 4.634069 4.625789 5.499531 3.304558 2.866911 2.818876 2.162636 2.918281 3.754229 3.623597 4.407431 4.391146 1.100913 5.632886 3.912626 2.522387 2.972109 5.261300 0.000000 3.126202 5.475511 5.382720 6.703435 2.524956 2.773573 3.410930 2.174260 3.428250 4.603945 4.585049 5.551239 5.583146 1.101679 6.640490 3.767996 3.105912 2.957029 6.544314 1.766205 0.000000 3.008192 5.365642 6.358092 7.233797 3.884726 3.516728 4.107678 2.180628 4.475693 5.471648 4.889839 6.092093 5.874962 1.098084 7.403166 4.365214 2.556866 4.348722 6.656787 1.771234 1.774030 0.000000 9.401807 6.994047 2.085320 2.085658 6.705801 6.648808 5.244882 7.566757 4.260519 2.976953 5.223544 2.975899 4.260752 7.402070 1.098307 7.215288 7.751077 4.756675 4.743733 6.560507 7.423379 8.320260 0.000000 9.165482 7.010131 2.084785 2.085140 6.852124 6.665330 5.258412 7.223351 4.271881 2.986380 5.237707 2.984768 4.272315 6.787689 1.098025 7.418993 7.315651 4.773793 4.755124 5.793551 6.919662 7.542731 1.873006 0.000000 2.815070 5.064228 5.900619 7.121493 0.983964 2.005496 3.233985 2.670175 3.592334 4.953584 4.453853 5.841823 5.678394 3.182588 7.176320 2.330386 3.694758 3.130334 6.622237 3.850510 2.712473 4.007303 7.667677 7.817989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5545333 0.2002914 0.1557114</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.21274 0.76860 0.98104 1.36017 1.32361 0.21116 0.54974 0.52461 0.02125 0.03315 0.02986 1.21280 0.79495 1.23264 1.09028 1.35167 0.40411 0.28877 0.54035 0.01614 0.01713 0.02079 1.13235 0.85930 0.95100 0.89853 0.96370 1.15719 1.31175 0.15315 0.36852 0.44964 1.13235 0.85930 0.95106 0.89767 1.04915 1.07135 1.31223 0.25784 0.25954 0.45282 1.13228 0.85952 0.93863 0.91856 1.10319 1.13587 1.22534 0.33253 0.37678 0.44320 1.17442 0.81396 0.73930 0.62474 0.90012 0.81536 0.84399 0.13172 0.09032 0.09590 1.17430 0.81392 0.75020 0.36864 0.89466 0.89938 0.82299 -0.11885 -0.35933 0.15018 1.17454 0.81396 0.73007 0.74355 0.69335 0.94374 0.90240 0.10712 0.23464 0.13212 1.17427 0.81401 0.74456 0.56326 0.90007 0.94372 0.80972 0.02402 0.24189 0.21333 1.17433 0.81388 0.77144 0.30459 0.89941 0.82044 0.86319 -0.06456 0.03512 0.19785 1.17439 0.81389 0.73065 0.77995 0.87494 0.83232 0.86429 0.15477 -0.01278 0.28827 1.17434 0.81391 0.77432 0.30298 0.76455 0.96048 0.85558 -0.00852 -0.00292 0.19132 1.17426 0.81408 0.74610 0.51629 0.89427 0.93599 0.82973 0.02879 0.14854 0.21838 1.17419 0.81433 0.72508 0.68009 0.93251 0.87855 0.92149 0.20963 0.12864 0.18549 1.17459 0.81395 0.77998 0.61119 0.81711 0.69336 1.00022 0.05755 0.06338 0.20626 0.50720 0.20400 0.50550 0.17913 0.50174 0.18129 0.50868 0.21508 0.50920 0.24438 0.50648 0.24837 0.50989 0.24355 0.51617 0.24031 0.51639 0.24112 0.48348 0.15141</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3457 -1.0951 -0.7272</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.5953 -107.9482 -105.9229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2173 -2.1461 1.3672</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8935 -2.4594 -0.4342 -1.2173 -2.1461 1.3672</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">274.8046 -54.2168 19.8072 58.0640 -51.3919 26.3223 55.2252 -24.3588 2.0742 5.5264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4691.2693 -1425.4881 -387.6571 -27.9900 -113.2136 107.8832 43.3221 -52.4729 62.6589 -1010.9652 -810.0494 -303.6753 19.8419 -32.6147 33.3695</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="-4.827988"
                                 y3="-0.257301"
                                 z3="-0.095704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.133877"
                                 y3="2.993381"
                                 z3="-0.314157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.728419"
                                 y3="-1.725712"
                                 z3="0.341556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.595646"
                                 y3="0.374387"
                                 z3="-0.449265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.145665"
                                 y3="-1.159352"
                                 z3="1.559494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.016444"
                                 y3="-0.002323"
                                 z3="0.6747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.53105"
                                 y3="0.176249"
                                 z3="0.366746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.824504"
                                 y3="-0.20219"
                                 z3="-0.640792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.343998"
                                 y3="-0.938542"
                                 z3="0.540711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.691779"
                                 y3="-0.76708"
                                 z3="0.239626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.010119"
                                 y3="1.402354"
                                 z3="-0.093169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.204652"
                                 y3="0.463186"
                                 z3="-0.22365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.38609"
                                 y3="1.579329"
                                 z3="-0.399376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.500237"
                                 y3="-1.465377"
                                 z3="-1.434401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.968483"
                                 y3="-1.023684"
                                 z3="-0.084729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.403446"
                                 y3="0.910022"
                                 z3="1.171761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.783302"
                                 y3="0.709887"
                                 z3="-1.256478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.061756"
                                 y3="-1.874142"
                                 z3="0.928772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.781936"
                                 y3="2.535211"
                                 z3="-0.746168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.464057"
                                 y3="-1.398977"
                                 z3="-1.817406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.575807"
                                 y3="-2.364294"
                                 z3="-0.800371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.179652"
                                 y3="-1.574617"
                                 z3="-2.295039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.675995"
                                 y3="-0.994568"
                                 z3="0.76126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.379109"
                                 y3="-1.526594"
                                 z3="-0.976456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.111844"
                                 y3="-1.283354"
                                 z3="1.753335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.9131999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.925557 0.000000 7.710170 6.133281 0.000000 8.454682 5.407936 2.405806 0.000000 3.278449 4.666849 5.055773 6.272968 0.000000 2.926314 3.275821 5.059129 5.735919 1.462284 0.000000 4.343443 2.960280 3.773889 4.211266 2.411112 1.527455 0.000000 2.077043 3.629956 5.841325 6.448833 2.493640 1.556736 2.533432 0.000000 5.255335 4.286599 2.518882 3.643769 2.699092 2.542862 1.427842 3.460862 0.000000 6.548258 4.736251 1.415623 2.324270 4.076997 3.811176 2.418057 4.635844 1.391605 0.000000 5.114855 1.972036 4.166887 3.746936 3.733771 2.582576 1.416940 3.302959 2.448076 2.764991 0.000000 7.070608 4.189970 2.320575 1.411967 4.973681 4.340667 2.813356 5.090102 2.451760 1.411106 2.390615 0.000000 6.486924 2.890854 3.643368 2.517243 4.879635 3.902884 2.496198 4.578339 2.882602 2.451000 1.420697 1.395241 0.000000 2.944483 4.796082 5.528168 6.443215 3.030310 2.612066 3.133172 1.526632 3.502612 4.567602 4.040380 5.226974 5.044309 0.000000 8.829800 6.497963 1.487387 1.492145 6.332826 6.118763 4.678618 6.865036 3.679037 2.313965 4.642669 2.311100 3.680140 6.622767 0.000000 2.974477 2.856596 5.828583 6.237286 2.121108 1.108699 2.166180 2.167868 3.371032 4.522434 2.769067 4.835432 4.156564 3.527601 6.776390 0.000000 2.542359 2.970339 6.234174 6.438566 3.439526 2.196534 2.827059 1.101205 3.965755 4.944301 3.104190 5.099733 4.344466 2.200808 7.068583 2.465905 0.000000 5.136213 5.136836 2.855159 4.509042 2.291596 2.718283 2.177203 3.590505 1.091134 2.185267 3.432922 3.453663 3.973247 3.420214 4.241850 3.646110 4.342733 0.000000 7.205021 2.983038 4.498271 2.836698 5.864463 4.783894 3.486142 5.359455 3.973750 3.447469 2.202069 2.178302 1.091178 5.900456 4.228974 4.882327 4.943038 5.064288 0.000000 3.947621 4.654201 4.727022 5.533284 3.453326 2.909702 2.849976 2.160447 3.006955 3.819683 3.604670 4.412158 4.359410 1.106693 5.714500 3.892177 2.549972 3.119891 5.211705 0.000000 3.163589 5.569582 5.463204 6.760953 2.684375 2.840357 3.463748 2.182203 3.515186 4.673861 4.623287 5.583909 5.604425 1.102613 6.718416 3.826246 3.114751 3.090410 6.557287 1.789464 0.000000 3.047853 5.382908 6.471458 7.287672 4.012356 3.555912 4.143154 2.178582 4.567513 5.550449 4.887252 6.118336 5.864036 1.101924 7.502322 4.335277 2.540603 4.494880 6.626240 1.789483 1.795063 0.000000 9.570979 7.128454 2.122210 2.122867 6.870180 6.766150 5.351614 7.671446 4.337969 3.037992 5.314667 3.033584 4.335377 7.519368 1.103231 7.342646 7.913125 4.821617 4.807000 6.671829 7.543439 8.449178 0.000000 9.335816 7.159737 2.121693 2.122611 7.009893 6.778851 5.367824 7.332036 4.350831 3.045893 5.333574 3.042073 4.351775 6.894844 1.103046 7.520305 7.508688 4.844788 4.826656 5.904751 7.007397 7.673060 1.841426 0.000000 2.723395 5.145613 6.024738 7.251894 0.993202 2.001098 3.273158 2.642598 3.678613 5.062869 4.513231 5.934981 5.749828 3.250977 7.319626 2.377174 3.624903 3.214338 6.691639 3.934305 2.824390 4.059404 7.856083 7.976547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5267298 0.1935103 0.1500903</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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5886 NPrTT= 29235 LenC2= 5532 LenP2D= 18867.</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= 172 RedAO= T EigKep= 4.15D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25.</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">-638.457254221928</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.476232205517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018977983589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.651502034275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175269828758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.656759114051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005257079776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.677603349662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020844235612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678611465229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001008115567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678651985375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040520145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678665458387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013473013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666354732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666564320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666574365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666576681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666576830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.678666576842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-638.678666577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.185960190564e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.362204908739e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.164387287967e+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=113383069.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109416 IEndB=      109416 NGot=   939524096 MDV=   828729800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729800 LenY=   828699775</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=  14878 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">9.22876008e-01 -4.30847097e-01 -2.86085720e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017843396 0.000775883 0.003725583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011569162 0.018456398 -0.002178500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003211891 -0.016019761 0.003748888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013083254 0.010037566 -0.005016760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165107 -0.017071998 0.011560349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202542 0.006995034 0.008847602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009140377 -0.004439433 0.003830471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011586420 0.014854506 -0.009876156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004941862 -0.005049458 0.001589032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277381 0.019945559 -0.006436857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008774221 -0.001086504 -0.002332270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010715389 -0.017171990 0.006481269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886133 0.008433122 -0.001992117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001753435 -0.013980752 -0.005765833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006302765 -0.003456763 0.000004508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223054 -0.000187286 -0.010938742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057205 -0.005469923 0.006371314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324799 0.003299155 -0.000040363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381683 0.001176214 -0.000330361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455174 0.002489543 -0.000862133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916510 0.000142521 0.001956969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002728034 0.002234611 -0.002232557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006711438 -0.003139259 -0.001430575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007093702 -0.002564719 0.000763552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006343715 0.000797734 0.000553687</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019945559</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007591699</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">-638.687753366693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772017177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018650483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687771858829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000158348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772181524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772200175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772208766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772209135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772209148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687772209172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-638.687772209</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">6.180131252028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.335792317220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151487971201e+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=113383069.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109416 IEndB=      109416 NGot=   939524096 MDV=   828729800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729800 LenY=   828699775</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.827706 -18.825171 -18.774688 -10.031531 -9.990330 -9.986483 -9.981890 -9.978304 -9.973011 -9.945144 -9.938292 -9.928823 -9.904499 -1.044553 -0.961659 -0.948692 -0.820837 -0.768432 -0.763451 -0.726201 -0.696972 -0.687520 -0.653255 -0.617006 -0.582561 -0.575123 -0.540167 -0.492649 -0.476950 -0.475350 -0.461852 -0.453024 -0.441575 -0.417496 -0.413700 -0.404825 -0.382836 -0.376151 -0.363379 -0.356844 -0.346355 -0.332500 -0.331594 -0.330701 -0.316999 -0.310566 -0.297040 -0.269312 -0.265830 -0.253879 -0.248714 -0.237889 -0.234049 -0.198511 -0.076145 -0.061443 -0.055401 -0.042042 0.013383 0.020077 0.028853 0.032884 0.037261 0.042207 0.049855 0.057449 0.072131 0.075960 0.086902 0.091878 0.108265 0.124946 0.133501 0.142490 0.145898 0.148006 0.164055 0.166719 0.173147 0.176765 0.180437 0.197392 0.202936 0.211284 0.223074 0.231298 0.236360 0.255528 0.267430 0.270074 0.273663 0.299477 0.301216 0.315041 0.320413 0.332911 0.343771 0.349009 0.362654 0.369774 0.373321 0.383503 0.390880 0.395445 0.406632 0.418015 0.419612 0.422686 0.435609 0.441423 0.449442 0.459532 0.472747 0.480120 0.500676 0.515182 0.520578 0.533478 0.553521 0.567526 0.598175 0.622836 0.638862 0.657729 0.686946 0.740568 0.750946 0.766503 0.780167 0.802162 0.810383 0.822198 0.828166 0.891547 0.911514 0.926475 0.937881 0.964293 0.992950 0.996451 1.011823 1.039288 1.064697 1.073027 1.103074 1.104439 1.130505 1.142620 1.164805 1.221947 1.247682 1.297841 1.318713 1.396432 1.708299 1.732437 1.750987 6.846093 8.004742 22.263760 22.438961 22.476427 22.520261 22.553899 22.608628 22.617486 22.653787 22.692415 22.768707 41.509739 41.515354 41.533115</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116328 29.116311 29.117958 15.959639 15.953671 15.953454 15.959129 15.956933 15.959497 15.954766 15.954117 15.953595 15.956265 2.308048 2.815315 2.487134 1.438794 1.130675 0.940602 1.425873 1.553141 1.224589 1.591099 1.816995 1.551220 1.666726 1.637292 1.358108 1.742678 1.200541 1.473287 1.627797 1.111649 1.225382 1.375159 1.363268 1.581224 1.125505 1.345428 1.328390 1.230021 2.192557 2.231302 1.732850 1.180217 1.100928 2.008062 0.846690 1.089305 0.880362 0.749941 1.993372 1.524351 1.889025 1.446141 1.503754 1.565698 1.658195 2.106590 0.802641 0.548032 1.011206 1.271545 0.783342 0.719751 0.717880 1.460760 1.483119 1.689786 1.379019 1.151365 1.481182 1.223583 1.505352 1.283548 1.279792 1.409137 1.664131 1.731021 1.362070 1.129099 2.033359 1.349476 1.626061 1.042493 1.517935 1.631946 1.460732 1.581371 1.354653 1.690877 1.830765 1.314883 1.271697 1.424289 1.954228 1.765534 1.539938 2.113870 1.837672 2.193121 2.038287 1.567104 1.954938 1.891816 1.569413 1.622119 1.699667 2.024094 1.895057 1.645861 1.378740 1.236810 1.457373 1.775805 1.733016 1.728794 1.622330 2.133039 2.539941 3.511483 2.000751 2.182621 2.323675 2.148321 2.635445 2.305781 2.329675 2.608662 2.689728 2.547199 2.841984 2.351638 2.981271 2.954000 2.852727 3.059248 2.648802 2.921494 2.819903 2.987090 2.979407 2.605091 2.708522 2.829306 2.704550 2.935203 2.768670 3.013029 2.788755 2.659478 3.116032 2.836766 2.885498 4.938750 5.322731 5.468679 3.230579 3.524004 57.400531 57.395512 57.407447 57.404351 57.403373 57.395568 57.373755 57.392518 57.400333 57.383368 105.846302 105.845114 105.838496</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.180131252028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1450S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 07:22:31 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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br Br O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.015931 0.030365 -0.245128 -0.243303 -0.465893 -0.229825 0.603899 -0.475497 -0.428857 0.184299 -0.500689 0.173955 -0.306433 -0.650003 -0.217578 0.288797 0.315369 0.316971 0.276234 0.246416 0.245158 0.246555 0.243517 0.242494 0.365107</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.98648 -9.98189 -9.97830 -9.97301 -9.94514 -9.93829 -9.92882 -9.90450 -1.04455 -0.96166 -0.94869 -0.82084 -0.76843 -0.76345 -0.72620 -0.69697 -0.68752 -0.65326 -0.61701 -0.58256 -0.57512 -0.54017 -0.49265 -0.47695 -0.47535 -0.46185 -0.45302 -0.44157 -0.41750 -0.41370 -0.40482 -0.38284 -0.37615 -0.36338 -0.35684 -0.34635 -0.33250 -0.33159 -0.33070 -0.31700 -0.31057 -0.29704 -0.26931 -0.26583 -0.25388 -0.24871 -0.23789 -0.23405 -0.19851</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.07615 -0.06144 -0.05540 -0.04204 0.01338 0.02008 0.02885 0.03288 0.03726 0.04221 0.04985 0.05745 0.07213 0.07596 0.08690 0.09188 0.10826 0.12495 0.13350 0.14249 0.14590 0.14801 0.16406 0.16672 0.17315 0.17677 0.18044 0.19739 0.20294 0.21128 0.22307 0.23130 0.23636 0.25553 0.26743 0.27007 0.27366 0.29948 0.30122 0.31504 0.32041 0.33291 0.34377 0.34901 0.36265 0.36977 0.37332 0.38350 0.39088 0.39544 0.40663 0.41802 0.41961 0.42269 0.43561 0.44142 0.44944 0.45953 0.47275 0.48012 0.50068 0.51518 0.52058 0.53348 0.55352 0.56753 0.59818 0.62284 0.63886 0.65773 0.68695 0.74057 0.75095 0.76650 0.78017 0.80216 0.81038 0.82220 0.82817 0.89155 0.91151 0.92648 0.93788 0.96429 0.99295 0.99645 1.01182 1.03929 1.06470 1.07303 1.10307 1.10444 1.13051 1.14262 1.16480 1.22195 1.24768 1.29784 1.31871 1.39643 1.70830 1.73244 1.75099 6.84609 8.00474 22.26376 22.43896 22.47643 22.52026 22.55390 22.60863 22.61749 22.65379 22.69242 22.76871 41.50974 41.51535 41.53311</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.21417 0.76740 0.98125 1.35490 1.31648 0.23943 0.55895 0.53561 0.02090 0.03315 0.02938 1.21455 0.78940 1.23234 1.07442 1.35262 0.42108 0.29590 0.54933 0.01640 0.01658 0.02096 1.13241 0.85925 0.95444 0.90994 0.95160 1.14630 1.30754 0.16840 0.37653 0.45463 1.13242 0.85925 0.95478 0.90915 1.03224 1.06552 1.30703 0.26528 0.27524 0.45751 1.13233 0.85947 0.94228 0.92908 1.08741 1.13584 1.21946 0.31501 0.38776 0.45072 1.17443 0.81397 0.73697 0.63682 0.88959 0.83170 0.83034 0.12866 0.10401 0.07725 1.17434 0.81396 0.74988 0.39653 0.89019 0.88809 0.81825 -0.12248 -0.35046 0.15353 1.17463 0.81394 0.73538 0.74369 0.66058 0.94569 0.89312 0.13495 0.22582 0.11878 1.17430 0.81403 0.74545 0.57344 0.89188 0.93914 0.80941 0.04651 0.23630 0.21880 1.17437 0.81391 0.77020 0.31850 0.88933 0.81752 0.86140 -0.05995 0.02547 0.19047 1.17448 0.81390 0.73298 0.78070 0.86294 0.80818 0.85620 0.15296 0.00626 0.27582 1.17437 0.81393 0.77248 0.32483 0.75823 0.95449 0.85317 -0.00831 -0.00821 0.18938 1.17429 0.81410 0.74749 0.52716 0.88707 0.93089 0.82618 0.02220 0.14387 0.21948 1.17422 0.81434 0.72575 0.68745 0.92864 0.87907 0.91303 0.19887 0.13566 0.17882 1.17463 0.81398 0.77857 0.62186 0.81296 0.69047 0.98632 0.06158 0.06557 0.19591 0.51066 0.20736 0.51033 0.17614 0.50313 0.18158 0.50726 0.21644 0.50600 0.25207 0.50603 0.24814 0.50802 0.24696 0.51394 0.24308 0.51412 0.24402 0.47930 0.15961</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br Br O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.051617 0.016412 -0.261046 -0.258415 -0.459363 -0.223734 0.588186 -0.446577 -0.449241 0.198784 -0.464415 0.175626 -0.292733 -0.635843 -0.201848 0.281985 0.313530 0.315298 0.276296 0.241936 0.245823 0.245015 0.242979 0.241864 0.361098</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">1.01445861e+00 -3.89371192e-01 -4.27460519e-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">2.5785 -0.9897 -1.0865</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9679</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.2560 -108.2263 -107.0586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9226 -1.1112 1.6353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9243 -2.0460 -0.8783 -1.9226 -1.1112 1.6353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">290.5704 -51.3051 13.3102 59.6790 -50.6414 22.4854 56.7275 -22.7986 -0.0568 5.1263</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4847.0003 -1464.9675 -413.8992 -59.8256 -90.6607 90.5284 49.8912 -29.3575 71.6572 -1040.4804 -843.6661 -315.9520 23.8601 -27.5404 28.3085</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">-638.6877722</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.247E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.524E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1741606,-1.5211842,-0.6529764,-1.429431,-0.8261819,1.215812</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10Br2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0144586 -0.3893712 -0.4274605</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="-4.82798771"
                        y3="-0.25730109"
                        z3="-0.09570388">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006477 -0.000013552 -0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001961 -0.000004798 -0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008398 -0.000005943 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021277 0.000060834 -0.000015940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000087179 -0.000024396 0.000013563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023500 0.000008829 -0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000044863 0.000024918 0.000013648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025568 0.000031017 0.000028928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020724 0.000033138 -0.000029437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006049 0.000031185 -0.000006343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026272 -0.000045857 0.000021945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019913 -0.000010751 0.000008085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008249 -0.000038350 0.000009007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014725 -0.000075637 -0.000040867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041350 -0.000014456 0.000016608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005764 0.000007182 -0.000022392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003570 -0.000011817 0.000003779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022429 -0.000002225 0.000011016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017005 0.000021126 -0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020136 0.000012429 0.000004982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005992 0.000016568 -0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010046 0.000011684 -0.000005588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000036239 -0.000006096 -0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000039608 -0.000005491 0.000004397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000060840 0.000000457 -0.000001592</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-1.1338768"
                        y3="2.99338069"
                        z3="-0.31415718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.72841925"
                        y3="-1.72571249"
                        z3="0.34155618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.59564625"
                        y3="0.37438738"
                        z3="-0.44926537"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.14566535"
                        y3="-1.15935226"
                        z3="1.55949406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.01644432"
                        y3="-0.0023232"
                        z3="0.67470008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.53105027"
                        y3="0.17624933"
                        z3="0.36674645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8245036"
                        y3="-0.20218993"
                        z3="-0.64079193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.34399781"
                        y3="-0.93854177"
                        z3="0.54071103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.69177899"
                        y3="-0.76707973"
                        z3="0.23962631"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01011887"
                        y3="1.40235424"
                        z3="-0.0931694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.20465229"
                        y3="0.46318642"
                        z3="-0.22365007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38608996"
                        y3="1.57932903"
                        z3="-0.39937564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.50023705"
                        y3="-1.46537704"
                        z3="-1.43440067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.96848294"
                        y3="-1.02368409"
                        z3="-0.08472895"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.40344577"
                        y3="0.91002197"
                        z3="1.17176062"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.78330179"
                        y3="0.70988725"
                        z3="-1.25647811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06175613"
                        y3="-1.87414162"
                        z3="0.92877159"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78193635"
                        y3="2.53521137"
                        z3="-0.74616779"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.46405746"
                        y3="-1.39897726"
                        z3="-1.81740557"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.57580689"
                        y3="-2.36429373"
                        z3="-0.80037124"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17965227"
                        y3="-1.57461715"
                        z3="-2.29503878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67599486"
                        y3="-0.99456773"
                        z3="0.76125986"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.37910936"
                        y3="-1.52659448"
                        z3="-0.97645629"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.11184353"
                        y3="-1.28335414"
                        z3="1.7533347"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.9131999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10Br2O3)]</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="-4.82799"
                        y3="-0.2573"
                        z3="-0.0957"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-1.13388"
                        y3="2.99338"
                        z3="-0.31416"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.72842"
                        y3="-1.72571"
                        z3="0.34156"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.59565"
                        y3="0.37439"
                        z3="-0.44927"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.14567"
                        y3="-1.15935"
                        z3="1.55949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.01644"
                        y3="-0.00232"
                        z3="0.6747"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.53105"
                        y3="0.17625"
                        z3="0.36675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8245"
                        y3="-0.20219"
                        z3="-0.64079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3440"
                        y3="-0.93854"
                        z3="0.54071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.69178"
                        y3="-0.76708"
                        z3="0.23963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01012"
                        y3="1.40235"
                        z3="-0.09317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.20465"
                        y3="0.46319"
                        z3="-0.22365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38609"
                        y3="1.57933"
                        z3="-0.39938"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.50024"
                        y3="-1.46538"
                        z3="-1.4344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.96848"
                        y3="-1.02368"
                        z3="-0.08473"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.40345"
                        y3="0.91002"
                        z3="1.17176"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7833"
                        y3="0.70989"
                        z3="-1.25648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06176"
                        y3="-1.87414"
                        z3="0.92877"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78194"
                        y3="2.53521"
                        z3="-0.74617"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.46406"
                        y3="-1.39898"
                        z3="-1.81741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.57581"
                        y3="-2.36429"
                        z3="-0.80037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17965"
                        y3="-1.57462"
                        z3="-2.29504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6760"
                        y3="-0.99457"
                        z3="0.76126"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.37911"
                        y3="-1.52659"
                        z3="-0.97646"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.11184"
                        y3="-1.28335"
                        z3="1.75334"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C10H10Br2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.9131999999999</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/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/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-5682.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=000230519-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">000230519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000155 0.000048 0.015302 0.004525</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">-1.286857e-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">927.6034751662</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-4.827988"
                                 y3="-0.257301"
                                 z3="-0.095704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.133877"
                                 y3="2.993381"
                                 z3="-0.314157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.728419"
                                 y3="-1.725712"
                                 z3="0.341556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.595646"
                                 y3="0.374387"
                                 z3="-0.449265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.145665"
                                 y3="-1.159352"
                                 z3="1.559494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.016444"
                                 y3="-0.002323"
                                 z3="0.6747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.53105"
                                 y3="0.176249"
                                 z3="0.366746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.824504"
                                 y3="-0.20219"
                                 z3="-0.640792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.343998"
                                 y3="-0.938542"
                                 z3="0.540711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.691779"
                                 y3="-0.76708"
                                 z3="0.239626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.010119"
                                 y3="1.402354"
                                 z3="-0.093169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.204652"
                                 y3="0.463186"
                                 z3="-0.22365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.38609"
                                 y3="1.579329"
                                 z3="-0.399376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.500237"
                                 y3="-1.465377"
                                 z3="-1.434401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.968483"
                                 y3="-1.023684"
                                 z3="-0.084729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.403446"
                                 y3="0.910022"
                                 z3="1.171761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.783302"
                                 y3="0.709887"
                                 z3="-1.256478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.061756"
                                 y3="-1.874142"
                                 z3="0.928772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.781936"
                                 y3="2.535211"
                                 z3="-0.746168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.464057"
                                 y3="-1.398977"
                                 z3="-1.817406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.575807"
                                 y3="-2.364294"
                                 z3="-0.800371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.179652"
                                 y3="-1.574617"
                                 z3="-2.295039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.675995"
                                 y3="-0.994568"
                                 z3="0.76126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.379109"
                                 y3="-1.526594"
                                 z3="-0.976456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.111844"
                                 y3="-1.283354"
                                 z3="1.753335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.9131999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.925557 0.000000 7.710170 6.133280 0.000000 8.454682 5.407936 2.405805 0.000000 3.278450 4.666848 5.055772 6.272967 0.000000 2.926314 3.275821 5.059128 5.735919 1.462284 0.000000 4.343444 2.960281 3.773888 4.211265 2.411112 1.527455 0.000000 2.077043 3.629956 5.841325 6.448833 2.493640 1.556736 2.533432 0.000000 5.255336 4.286599 2.518881 3.643769 2.699092 2.542862 1.427842 3.460862 0.000000 6.548258 4.736251 1.415623 2.324269 4.076997 3.811176 2.418057 4.635844 1.391605 0.000000 5.114855 1.972037 4.166886 3.746935 3.733770 2.582576 1.416940 3.302959 2.448075 2.764991 0.000000 7.070608 4.189971 2.320574 1.411967 4.973680 4.340666 2.813355 5.090102 2.451759 1.411105 2.390614 0.000000 6.486925 2.890854 3.643367 2.517243 4.879635 3.902884 2.496198 4.578340 2.882602 2.451001 1.420697 1.395241 0.000000 2.944483 4.796083 5.528168 6.443215 3.030310 2.612066 3.133172 1.526632 3.502613 4.567601 4.040380 5.226974 5.044309 0.000000 8.829800 6.497963 1.487387 1.492145 6.332826 6.118763 4.678618 6.865037 3.679037 2.313965 4.642669 2.311100 3.680140 6.622767 0.000000 2.974477 2.856596 5.828582 6.237286 2.121107 1.108699 2.166181 2.167868 3.371033 4.522435 2.769067 4.835432 4.156564 3.527601 6.776390 0.000000 2.542359 2.970339 6.234174 6.438566 3.439525 2.196534 2.827059 1.101204 3.965755 4.944301 3.104191 5.099733 4.344466 2.200808 7.068583 2.465905 0.000000 5.136214 5.136837 2.855159 4.509042 2.291596 2.718283 2.177203 3.590506 1.091135 2.185267 3.432922 3.453662 3.973248 3.420214 4.241850 3.646111 4.342734 0.000000 7.205021 2.983039 4.498271 2.836698 5.864463 4.783893 3.486142 5.359455 3.973749 3.447469 2.202069 2.178302 1.091178 5.900455 4.228974 4.882327 4.943038 5.064289 0.000000 3.947621 4.654201 4.727021 5.533283 3.453326 2.909702 2.849975 2.160448 3.006955 3.819683 3.604670 4.412158 4.359410 1.106694 5.714500 3.892178 2.549972 3.119892 5.211704 0.000000 3.163589 5.569582 5.463204 6.760953 2.684375 2.840357 3.463748 2.182203 3.515186 4.673861 4.623287 5.583909 5.604426 1.102614 6.718416 3.826246 3.114751 3.090410 6.557287 1.789465 0.000000 3.047853 5.382908 6.471458 7.287672 4.012356 3.555912 4.143154 2.178582 4.567513 5.550449 4.887251 6.118335 5.864036 1.101924 7.502322 4.335277 2.540602 4.494880 6.626239 1.789483 1.795063 0.000000 9.570979 7.128455 2.122210 2.122867 6.870180 6.766150 5.351614 7.671447 4.337969 3.037992 5.314667 3.033584 4.335377 7.519368 1.103231 7.342647 7.913125 4.821617 4.807001 6.671829 7.543439 8.449178 0.000000 9.335816 7.159737 2.121693 2.122610 7.009892 6.778851 5.367823 7.332036 4.350830 3.045892 5.333573 3.042072 4.351775 6.894843 1.103045 7.520305 7.508688 4.844787 4.826655 5.904750 7.007396 7.673059 1.841426 0.000000 2.723395 5.145614 6.024738 7.251895 0.993203 2.001098 3.273159 2.642598 3.678613 5.062870 4.513231 5.934981 5.749829 3.250978 7.319627 2.377174 3.624903 3.214338 6.691639 3.934306 2.824390 4.059404 7.856083 7.976547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10Br2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.794134"
                                 y3="-0.643757"
                                 z3="0.070859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.100721"
                                 y3="2.612518"
                                 z3="-0.057526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.764465"
                                 y3="-2.148632"
                                 z3="-0.151978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.627345"
                                 y3="0.027848"
                                 z3="0.401435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.102056"
                                 y3="-1.725969"
                                 z3="-1.455498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.977935"
                                 y3="-0.476226"
                                 z3="-0.706492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.50561"
                                 y3="-0.263266"
                                 z3="-0.41177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.793966"
                                 y3="-0.526399"
                                 z3="0.618274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.381457"
                                 y3="-1.390166"
                                 z3="-0.453251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.727431"
                                 y3="-1.185113"
                                 z3="-0.165379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.044252"
                                 y3="1.007247"
                                 z3="-0.09024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.237758"
                                 y3="0.089901"
                                 z3="0.158849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.418386"
                                 y3="1.218371"
                                 z3="0.202267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.474765"
                                 y3="-1.691562"
                                 z3="1.551607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.002081"
                                 y3="-1.402307"
                                 z3="0.199627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.361735"
                                 y3="0.373859"
                                 z3="-1.30588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.756289"
                                 y3="0.449484"
                                 z3="1.127081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.977855"
                                 y3="-2.363847"
                                 z3="-0.735433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.812333"
                                 y3="2.207531"
                                 z3="0.441092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.440902"
                                 y3="-1.581777"
                                 z3="1.930878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.546695"
                                 y3="-2.65646"
                                 z3="1.022879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.159387"
                                 y3="-1.703076"
                                 z3="2.41497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.714694"
                                 y3="-1.468732"
                                 z3="-0.639949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.407208"
                                 y3="-1.800933"
                                 z3="1.144972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.067073"
                                 y3="-1.871557"
                                 z3="-1.639886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.9131999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2O3/c1-5(11)10(13)6-2-8-9(3-7(6)12)15-4-14-8/h2-3,5,10,13H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,13,15,8,7,11,10,12,6,1,2,5,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrOOOCC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s3s9;s2s7;s4s10;s11s12;s8;s3s4;s6;s8;s9;s13;s14;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5267298 0.1935102 0.1500903</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= 5886 NPrTT= 29235 LenC2= 5532 LenP2D= 18867.</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= 172 RedAO= T EigKep= 4.15D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25.</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">-638.485366645609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.502715190910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017348545301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.665019296596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162304105687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.669343995781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004324699185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.686559202319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017215206538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687667620674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001108418355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687710578234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042957560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687724052028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013473794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687724846244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000794215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687725075765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687725087741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687725090213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687725090408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.687725090406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-638.687725090</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.180134898487e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.335792872602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151488182496e+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=113383349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109696 IEndB=      109696 NGot=   939524096 MDV=   828729520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729520 LenY=   828699495</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=  14878 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523670 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=113281299.</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= 14878 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.17D-15 1.28D-09 XBig12= 4.30D+02 9.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.17D-15 1.28D-09 XBig12= 1.22D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.17D-15 1.28D-09 XBig12= 1.04D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.17D-15 1.28D-09 XBig12= 1.07D-03 4.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.17D-15 1.28D-09 XBig12= 1.50D-07 3.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.17D-15 1.28D-09 XBig12= 1.41D-11 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.17D-15 1.28D-09 XBig12= 2.33D-15 3.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 with 78 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 154.58 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">229.952 19.608 149.078 -12.671 4.923 84.709</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">393.626 39.436 290.877 -37.849 23.586 133.640</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">PT1361.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 07:28:21 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.82771 -18.82517 -18.77469 -10.03153 -9.99032 -9.98647 -9.98188 -9.97830 -9.97300 -9.94513 -9.93829 -9.92882 -9.90449 -1.04455 -0.96166 -0.94869 -0.82084 -0.76843 -0.76345 -0.72620 -0.69697 -0.68752 -0.65326 -0.61700 -0.58256 -0.57512 -0.54016 -0.49265 -0.47695 -0.47535 -0.46185 -0.45302 -0.44155 -0.41749 -0.41370 -0.40482 -0.38284 -0.37615 -0.36338 -0.35685 -0.34636 -0.33250 -0.33159 -0.33070 -0.31700 -0.31057 -0.29704 -0.26931 -0.26583 -0.25388 -0.24872 -0.23789 -0.23405 -0.19851</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.07614 -0.06144 -0.05540 -0.04204 0.01338 0.02009 0.02887 0.03287 0.03726 0.04222 0.04987 0.05748 0.07214 0.07597 0.08691 0.09187 0.10827 0.12495 0.13350 0.14250 0.14590 0.14801 0.16406 0.16672 0.17315 0.17679 0.18044 0.19740 0.20293 0.21129 0.22305 0.23130 0.23635 0.25553 0.26743 0.27008 0.27366 0.29949 0.30124 0.31507 0.32040 0.33292 0.34380 0.34907 0.36266 0.36977 0.37333 0.38351 0.39087 0.39545 0.40665 0.41804 0.41963 0.42274 0.43561 0.44143 0.44945 0.45955 0.47275 0.48012 0.50070 0.51520 0.52063 0.53348 0.55354 0.56756 0.59819 0.62282 0.63888 0.65780 0.68698 0.74056 0.75096 0.76651 0.78017 0.80217 0.81037 0.82220 0.82817 0.89154 0.91153 0.92647 0.93788 0.96430 0.99295 0.99645 1.01183 1.03932 1.06468 1.07303 1.10309 1.10443 1.13048 1.14266 1.16479 1.22196 1.24768 1.29786 1.31873 1.39645 1.70834 1.73243 1.75099 6.84611 8.00475 22.26377 22.43896 22.47644 22.52027 22.55391 22.60864 22.61750 22.65380 22.69242 22.76872 41.50974 41.51535 41.53311</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br Br O O O C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.051661 0.016444 -0.261024 -0.258385 -0.459512 -0.223286 0.588369 -0.446529 -0.449457 0.198718 -0.464456 0.175624 -0.292719 -0.635918 -0.201961 0.281915 0.313482 0.315329 0.276283 0.241926 0.245811 0.245020 0.242998 0.241895 0.361097</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.051661 0.016444 -0.261024 -0.258385 -0.098415 0.058628 0.588369 -0.133047 -0.134128 0.198718 -0.464456 0.175624 -0.016436 0.096839 0.282932</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">-1.01181675e+00 -3.38056975e-01 4.74886099e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29952236e+02 1.96084994e+01 1.49078195e+02 -1.26706916e+01 4.92288402e+00 8.47085635e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-41.5938 -14.7181 -1.5668 -0.0004 -0.0003 0.0007 7.4591 36.8913 43.6043</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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="69">-41.5883 36.3739 43.4937 66.5479 100.6795 140.8672 154.7872 185.6871 199.9759 223.8144 251.2699 264.1334 274.3381 285.4969 332.2159 363.2931 388.5994 434.7681 492.4937 506.8638 574.6658 625.5922 640.0673 664.7624 681.0361 711.7749 761.7426 798.4471 835.4615 847.0169 852.3604 907.2291 936.1425 962.4788 977.0795 1004.3821 1062.3826 1064.9188 1071.8992 1115.8616 1119.7707 1136.9169 1183.6163 1190.1851 1231.0254 1256.0887 1282.1054 1324.1269 1359.9891 1366.4244 1381.4424 1391.6842 1416.9020 1460.4798 1461.2470 1469.0176 1486.5025 1601.7193 1621.3000 2988.0945 2990.8523 3019.4013 3081.9067 3090.5357 3099.7392 3117.8736 3194.1787 3197.7262 3521.1360</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.2899 8.0910 7.0573 5.5276 9.1726 10.6740 9.1982 6.8945 8.4553 1.3527 2.8847 4.5681 6.2100 3.3969 5.6568 6.8567 1.1799 3.2355 4.7732 5.1208 5.2790 4.2597 6.2899 7.3059 9.9335 4.4271 5.5495 5.6465 6.6636 3.9791 1.4680 1.4031 4.2196 2.1222 5.1642 1.6158 2.3634 1.4539 2.7006 2.6394 1.0366 1.9164 1.2419 1.3088 1.4569 2.6610 1.3147 1.3946 1.5930 1.8011 2.2737 1.2480 4.6999 1.1361 2.5428 1.0562 1.1962 8.8624 9.4100 1.0818 1.0404 1.0534 1.0925 1.0906 1.1192 1.1003 1.0936 1.0930 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0023 0.0063 0.0079 0.0144 0.0548 0.1248 0.1298 0.1401 0.1992 0.0399 0.1073 0.1878 0.2754 0.1631 0.3678 0.5332 0.1050 0.3603 0.6821 0.7751 1.0271 0.9822 1.5183 1.9022 2.7145 1.3215 1.8972 2.1209 2.7404 1.6820 0.6284 0.6804 2.1787 1.1583 2.9048 0.9604 1.5716 0.9714 1.8282 1.9363 0.7658 1.4595 1.0251 1.0923 1.3008 2.4736 1.2733 1.4407 1.7360 1.9813 2.5566 1.4241 5.5593 1.4278 3.1989 1.3429 1.5573 13.3960 14.5736 5.6912 5.4835 5.6584 6.1140 6.1373 6.3359 6.3022 6.5738 6.5851 7.7816</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">14.2039 0.1229 0.6000 0.3542 0.2551 1.3582 1.7765 2.0196 4.1958 0.5500 0.4067 0.7828 6.4563 2.7337 18.1870 0.0385 162.3921 4.1916 70.3190 15.6929 6.4899 6.9866 13.3316 11.3481 0.6960 0.3230 5.9843 32.9111 20.3680 24.3646 23.7978 30.2506 17.1883 53.2897 157.8294 25.7987 79.2340 4.3998 48.5619 8.6262 0.0284 29.7186 13.1966 51.8757 36.4583 141.2030 10.4450 9.9948 24.9872 46.3297 33.0286 19.8553 10.0754 45.6011 235.2513 5.5271 16.6647 2.8213 7.3249 17.5817 6.6065 124.7344 9.1849 10.3420 28.3876 10.9671 0.9487 6.0252 16.4167</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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