<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.6158"
                        y3="1.9099"
                        z3="-1.8958"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.0385"
                        y3="1.7520"
                        z3="0.9770"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2907"
                        y3="-0.2255"
                        z3="-0.1701"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9825"
                        y3="1.6120"
                        z3="1.1727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4183"
                        y3="-0.5335"
                        z3="-0.6520"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6156"
                        y3="-1.5093"
                        z3="0.5179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8315"
                        y3="0.8293"
                        z3="-0.2627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2598"
                        y3="-2.8065"
                        z3="0.0494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5571"
                        y3="0.8029"
                        z3="0.3568"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6419"
                        y3="-0.3256"
                        z3="0.2911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3072"
                        y3="-1.5058"
                        z3="-0.3843"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7820"
                        y3="-1.0201"
                        z3="-1.4038"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.3908"
                        y3="-0.3834"
                        z3="-1.1421"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6524"
                        y3="-1.7392"
                        z3="0.9862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.2566"
                        y3="-1.0778"
                        z3="1.2923"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.3871"
                        y3="-3.4923"
                        z3="0.8929"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2456"
                        y3="-2.6198"
                        z3="-0.3883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6377"
                        y3="-3.3041"
                        z3="-0.7015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6468"
                        y3="-0.4698"
                        z3="1.3772"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1814"
                        y3="0.5952"
                        z3="0.0430"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3440"
                        y3="-1.6126"
                        z3="-0.0535"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.2935"
                        y3="-1.3847"
                        z3="-1.4725"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7671"
                        y3="-2.4318"
                        z3="-0.1610"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 Br 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.8816999999999</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/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/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-3770.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=000116007.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000116007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 7 9 10 9 6 7 12 13 8 14 15 9 16 17 18 11 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.9701 1.9609 1.3687 1.4312 1.2253 1.5362 1.534 1.0986 1.0993 1.5222 1.0954 1.094 1.5208 1.0945 1.0946 1.0947 1.5138 1.0956 1.0957 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 6 6 6 7 7 12 5 5 5 8 8 14 1 1 1 2 2 5 6 6 6 16 16 17 3 3 4 3 3 3 11 11 19 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 7 12 13 12 13 13 8 14 15 14 15 15 2 5 9 5 9 9 16 17 18 17 18 18 4 7 7 11 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">115.7535 114.8466 108.3129 108.2185 110.2195 109.2837 105.5319 111.1787 110.2407 111.3342 108.9561 107.8198 107.1801 109.4732 108.5905 104.3138 110.0611 108.2205 115.9286 110.2413 111.0286 110.9749 108.0756 108.0526 108.3617 124.5002 110.2199 125.2267 109.0057 109.4423 109.4578 109.7366 109.7407 109.4431 110.969 110.5891 110.5811 108.8622 108.867 106.8586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 10 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 1 1 2 2 5 5 3 3 3 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 7 11 19 20 8 14 15 8 14 15 8 14 15 1 2 9 1 2 9 1 2 9 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.0048 -177.4681 179.9996 -59.9774 59.9623 -177.3688 61.6895 -57.1263 58.9586 -61.9832 179.201 -54.9877 -175.9294 65.2548 -178.6078 61.5729 -61.6348 -55.955 -175.7743 61.018 59.5878 -60.2315 176.5608 -179.6288 60.6322 -59.9531 -57.9352 -177.6742 61.7405 58.0705 -61.6686 177.7461 86.777 -90.6638 -156.7229 25.8363 -32.5567 150.0025 179.9646 -59.1172 59.0457 60.1235 -178.9583 -60.7954 -60.1729 60.7453 178.9082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3916 NPrTT= 18765 LenC2= 3793 LenP2D= 13049.</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= 136 RedAO= T EigKep= 3.01D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 119</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="63">0.00279 0.00445 0.00481 0.00582 0.00723 0.01279 0.02101 0.03725 0.03748 0.04490 0.04558 0.04743 0.04929 0.05483 0.05551 0.05598 0.05626 0.05772 0.05843 0.07781 0.08107 0.08512 0.10743 0.11942 0.12429 0.13561 0.14296 0.14492 0.15907 0.15985 0.15997 0.16000 0.16016 0.16133 0.17139 0.20856 0.21487 0.22008 0.22317 0.23827 0.24371 0.25551 0.27767 0.28848 0.29364 0.30058 0.30534 0.31550 0.33249 0.33788 0.33846 0.34094 0.34165 0.34208 0.34240 0.34273 0.34291 0.34299 0.34353 0.34483 0.35330 0.51260 0.91425</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.43972182D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00128250 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="109">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="109">3.89592 3.80753 2.62799 2.83778 2.35305 2.92815 2.89910 2.08928 2.08832 2.91861 2.09141 2.08883 2.92612 2.08741 2.08986 2.08976 2.87890 2.08746 2.08789 2.08838 2.08435 2.08491 2.01717 2.00025 1.90444 1.91872 1.86783 1.88789 1.88070 1.93258 1.91274 1.91607 1.91271 1.91711 1.87163 1.88231 1.89101 1.81610 1.93496 1.90384 2.02718 1.93509 1.93873 1.94157 1.88113 1.88272 1.88214 2.16671 1.90440 2.21186 1.86240 1.88585 1.87907 1.97179 1.96927 1.89145 1.91199 1.93683 1.93904 1.89039 1.88929 1.89500 0.06546 -3.05486 -3.13863 -1.01340 1.02604 3.09766 0.98559 -1.06576 1.00393 -1.10814 3.12369 -1.05507 3.11605 1.06469 -3.09201 1.12885 -1.05687 -0.97803 -3.04036 1.05711 1.04404 -1.01829 3.07918 3.13176 1.04053 -1.05630 -1.03933 -3.13057 1.05579 1.01262 -1.07862 3.10774 1.47067 -1.64895 -2.80725 0.35632 -0.60578 2.55778 -3.13408 -1.04757 1.06257 1.07918 -3.11749 -1.00735 -1.07389 1.01262 3.12276</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="109">-0.00003 -0.00003 -0.00015 -0.00008 0.00021 -0.00003 -0.00005 0.00006 0.00007 0.00002 0.00007 0.00007 0.00008 0.00005 0.00006 0.00005 0.00005 0.00003 0.00002 0.00003 0.00007 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00009 0.00001 0.00008 -0.00017 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00015 -0.00008 -0.00006 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00006 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="109">-0.00013 0.00014 -0.00001 -0.00043 0.00008 -0.00004 0.00002 0.00004 0.00005 0.00004 0.00004 0.00005 0.00011 0.00004 0.00004 0.00004 0.00010 0.00008 0.00007 0.00003 0.00004 0.00004 0.00010 0.00009 0.00005 0.00006 -0.00017 -0.00008 0.00004 -0.00007 -0.00002 0.00002 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00001 -0.00015 0.00012 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00006 0.00015 0.00016 -0.00007 -0.00007 -0.00020 -0.00012 0.00002 0.00001 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00001 0.00002 -0.00004 0.00044 0.00046 0.00043 0.00055 0.00058 0.00054 0.00044 0.00047 0.00043 -0.00001 0.00004 0.00016 -0.00001 0.00004 0.00016 -0.00009 -0.00005 0.00007 0.00029 0.00030 0.00029 0.00024 0.00024 0.00023 0.00030 0.00030 0.00029 0.00037 0.00028 0.00028 0.00019 0.00024 0.00014 -0.00007 -0.00009 -0.00004 -0.00025 -0.00028 -0.00023 0.00012 0.00010 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="109">-0.00031 -0.00047 -0.00033 -0.00007 0.00013 -0.00006 -0.00011 0.00010 0.00020 0.00005 0.00018 0.00015 0.00025 0.00011 0.00013 0.00010 0.00013 0.00004 0.00000 0.00001 0.00019 0.00018 0.00001 0.00009 0.00000 -0.00002 0.00009 -0.00004 -0.00013 -0.00012 0.00010 0.00019 -0.00007 -0.00001 -0.00009 0.00066 -0.00020 0.00042 -0.00013 0.00039 -0.00099 -0.00030 0.00016 0.00021 -0.00002 -0.00001 -0.00005 0.00054 -0.00017 -0.00038 -0.00021 0.00009 0.00015 -0.00016 -0.00018 0.00033 -0.00005 0.00011 0.00016 0.00011 0.00015 -0.00047 -0.00059 -0.00021 -0.00014 -0.00040 0.00011 0.00018 0.00028 0.00021 0.00001 0.00011 0.00004 0.00018 0.00028 0.00021 -0.00055 -0.00115 -0.00077 -0.00043 -0.00103 -0.00065 -0.00056 -0.00116 -0.00078 -0.00171 -0.00159 -0.00179 -0.00170 -0.00158 -0.00178 -0.00186 -0.00174 -0.00193 -0.00006 0.00032 0.00107 0.00145 0.00045 0.00083 0.00032 0.00048 0.00006 0.00043 0.00060 0.00018 0.00026 0.00043 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="109">-0.00044 -0.00033 -0.00034 -0.00050 0.00021 -0.00010 -0.00009 0.00015 0.00025 0.00009 0.00022 0.00019 0.00035 0.00016 0.00017 0.00015 0.00023 0.00012 0.00007 0.00004 0.00023 0.00022 0.00011 0.00018 0.00005 0.00005 -0.00008 -0.00012 -0.00009 -0.00018 0.00008 0.00021 -0.00004 0.00000 -0.00006 0.00061 -0.00018 0.00048 -0.00014 0.00024 -0.00087 -0.00033 0.00016 0.00023 0.00000 -0.00001 -0.00005 0.00055 -0.00020 -0.00035 -0.00015 0.00024 0.00031 -0.00023 -0.00025 0.00013 -0.00018 0.00012 0.00017 0.00014 0.00019 -0.00044 -0.00053 -0.00025 -0.00015 -0.00037 0.00007 0.00062 0.00074 0.00064 0.00057 0.00069 0.00059 0.00063 0.00075 0.00065 -0.00056 -0.00111 -0.00061 -0.00044 -0.00099 -0.00049 -0.00065 -0.00120 -0.00070 -0.00142 -0.00130 -0.00150 -0.00146 -0.00134 -0.00154 -0.00156 -0.00144 -0.00164 0.00031 0.00059 0.00135 0.00163 0.00068 0.00097 0.00025 0.00039 0.00002 0.00018 0.00032 -0.00005 0.00039 0.00053 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="109">3.89548 3.80720 2.62766 2.83728 2.35326 2.92805 2.89901 2.08943 2.08857 2.91870 2.09163 2.08902 2.92647 2.08757 2.09004 2.08990 2.87914 2.08758 2.08796 2.08841 2.08458 2.08513 2.01727 2.00043 1.90448 1.91876 1.86775 1.88777 1.88060 1.93240 1.91282 1.91627 1.91267 1.91711 1.87157 1.88292 1.89083 1.81658 1.93482 1.90408 2.02631 1.93476 1.93889 1.94180 1.88113 1.88271 1.88209 2.16726 1.90419 2.21151 1.86225 1.88609 1.87938 1.97156 1.96902 1.89158 1.91182 1.93696 1.93921 1.89053 1.88948 1.89456 0.06492 -3.05510 -3.13877 -1.01377 1.02611 3.09828 0.98633 -1.06512 1.00450 -1.10746 3.12428 -1.05444 3.11679 1.06534 -3.09257 1.12774 -1.05748 -0.97847 -3.04135 1.05662 1.04338 -1.01949 3.07848 3.13034 1.03923 -1.05780 -1.04080 -3.13191 1.05425 1.01106 -1.08006 3.10610 1.47098 -1.64836 -2.80590 0.35795 -0.60510 2.55875 -3.13383 -1.04718 1.06260 1.07936 -3.11717 -1.00739 -1.07351 1.01314 3.12292</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">0.000212 0.000046 0.004222 0.001283</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">-5.534300e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 7 9 10 9 6 7 12 13 8 14 15 9 16 17 18 11 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.0616 2.0149 1.3907 1.5017 1.2452 1.5495 1.5341 1.1056 1.1051 1.5445 1.1067 1.1054 1.5484 1.1046 1.1059 1.1059 1.5235 1.1046 1.1049 1.1051 1.103 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 6 6 6 7 7 12 5 5 5 8 8 14 1 1 1 2 2 5 6 6 6 16 16 17 3 3 4 3 3 3 11 11 19 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 7 12 13 12 13 13 8 14 15 14 15 15 2 5 9 5 9 9 16 17 18 17 18 18 4 7 7 11 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">115.5752 114.6056 109.1161 109.9345 107.0186 108.1683 107.756 110.7287 109.5921 109.7825 109.5904 109.8423 107.2365 107.8483 108.3467 104.0547 110.8649 109.0822 116.1491 110.8727 111.081 111.2437 107.7809 107.8721 107.8386 124.1431 109.1139 126.7303 106.7076 108.0514 107.6628 112.9751 112.8311 108.3719 109.5492 110.9724 111.099 108.3111 108.2482 108.5758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 1 1 2 2 5 5 3 3 3 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">4 7 11 19 20 8 14 15 8 14 15 8 14 15 1 2 9 1 2 9 1 2 9 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 21 22 23 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">3.7504 -175.0305 -179.8301 -58.0636 58.7879 177.483 56.4701 -61.0636 57.5209 -63.4919 178.9743 -60.4508 178.5363 61.0025 -177.1591 64.6783 -60.554 -56.0373 -174.1998 60.5678 59.8189 -58.3436 176.424 179.4367 59.6178 -60.5216 -59.5494 -179.3684 60.4923 58.0187 -61.8003 178.0604 84.2632 -94.4779 -160.8435 20.4154 -34.7089 146.55 -179.5694 -60.0211 60.8811 61.8327 -178.619 -57.7168 -61.5296 58.0187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.6158"
                                 y3="1.9099"
                                 z3="-1.8958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.0385"
                                 y3="1.7520"
                                 z3="0.9770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2907"
                                 y3="-0.2255"
                                 z3="-0.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.9825"
                                 y3="1.6120"
                                 z3="1.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4183"
                                 y3="-0.5335"
                                 z3="-0.6520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6156"
                                 y3="-1.5093"
                                 z3="0.5179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8315"
                                 y3="0.8293"
                                 z3="-0.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2598"
                                 y3="-2.8065"
                                 z3="0.0494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5571"
                                 y3="0.8029"
                                 z3="0.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6419"
                                 y3="-0.3256"
                                 z3="0.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3072"
                                 y3="-1.5058"
                                 z3="-0.3843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.7820"
                                 y3="-1.0201"
                                 z3="-1.4038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.3908"
                                 y3="-0.3834"
                                 z3="-1.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6524"
                                 y3="-1.7392"
                                 z3="0.9862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.2566"
                                 y3="-1.0778"
                                 z3="1.2923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.3871"
                                 y3="-3.4923"
                                 z3="0.8929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2456"
                                 y3="-2.6198"
                                 z3="-0.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.6377"
                                 y3="-3.3041"
                                 z3="-0.7015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6468"
                                 y3="-0.4698"
                                 z3="1.3772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1814"
                                 y3="0.5952"
                                 z3="0.0430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.3440"
                                 y3="-1.6126"
                                 z3="-0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.2935"
                                 y3="-1.3847"
                                 z3="-1.4725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7671"
                                 y3="-2.4318"
                                 z3="-0.1610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.8816999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5749341 0.4309815 0.3589349</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.09537 -0.06977 -0.01101 0.02579 0.03437 0.04167 0.06366 0.06530 0.07102 0.07889 0.09007 0.09651 0.11037 0.12610 0.13345 0.13362 0.15529 0.15936 0.16215 0.16911 0.17673 0.17871 0.18103 0.18872 0.19525 0.20586 0.21891 0.23191 0.25265 0.25964 0.26599 0.26734 0.27256 0.29567 0.29932 0.30575 0.31914 0.33986 0.35581 0.37002 0.38553 0.38758 0.39852 0.41372 0.42572 0.44340 0.45043 0.45998 0.47339 0.47899 0.48734 0.49430 0.50400 0.51479 0.54613 0.65634 0.65787 0.73682 0.74995 0.78435 0.83009 0.85069 0.85355 0.88846 0.91655 0.93632 0.96916 1.01585 1.02327 1.04263 1.05433 1.05920 1.08428 1.09147 1.09866 1.12887 1.15859 1.19469 1.26001 1.26835 1.43688 1.65809 1.73815 7.03317 7.49857 22.37062 22.48192 22.51802 22.56870 22.61643 22.63251 22.66980 41.49873 41.54014</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.21737 0.76766 1.36375 1.24410 1.03648 0.51179 0.41444 0.24568 0.02810 0.02604 0.02150 1.21624 0.76729 1.18828 1.27900 1.18033 0.36678 0.44625 0.35169 0.02596 0.02646 0.02623 1.13230 0.85934 0.94759 0.87762 1.04620 1.17409 1.23556 0.19148 0.33861 0.42356 1.13251 0.85913 0.97805 0.85183 1.26214 1.09248 1.03362 0.38437 0.30293 0.27918 1.17429 0.81415 0.72807 0.59978 0.93414 0.82966 0.90571 0.15825 -0.01506 0.14916 1.17424 0.81425 0.72561 0.60196 0.92900 0.86688 0.88485 0.17816 0.05882 0.12949 1.17467 0.81374 0.71232 0.98115 0.84930 0.85357 0.76313 0.21570 0.19729 0.22675 1.17421 0.81435 0.72622 0.67921 0.91659 0.88605 0.92212 0.20136 0.15229 0.21725 1.17453 0.81399 0.80194 0.14967 0.88055 0.79482 0.80326 -0.03336 0.07534 0.10838 1.17432 0.81425 0.75006 0.57681 0.71079 0.96188 0.94884 0.02785 0.11725 0.14536 1.17418 0.81434 0.72667 0.67577 0.92220 0.89235 0.92490 0.19467 0.15564 0.20341 0.50964 0.23849 0.51182 0.23840 0.51855 0.25997 0.51660 0.25623 0.51473 0.25929 0.51482 0.26875 0.51510 0.27170 0.51722 0.25154 0.51664 0.24997 0.51109 0.26809 0.51223 0.25308 0.51258 0.26007</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3151 -3.7963 -0.6885</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0762</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.8037 -90.0420 -87.3040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7816 0.9945 -3.3697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9128 -5.3254 -2.5874 0.7816 0.9945 -3.3697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.7271 -85.6674 24.1839 -23.4139 -34.2437 12.2216 -21.6056 -27.3197 3.9615 6.4218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1701.7217 -1449.8276 -621.5328 -98.9647 -23.1362 -108.7737 32.0602 -15.5252 34.2800 -538.8993 -402.0059 -332.6458 21.3377 10.0801 -29.0381</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="0.571481"
                                 y3="1.93296"
                                 z3="-1.975445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.11301"
                                 y3="1.870214"
                                 z3="0.935918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.279807"
                                 y3="-0.242952"
                                 z3="-0.155714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.980103"
                                 y3="1.570311"
                                 z3="1.276247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.462412"
                                 y3="-0.519632"
                                 z3="-0.639023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.674239"
                                 y3="-1.492784"
                                 z3="0.548026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.857359"
                                 y3="0.836335"
                                 z3="-0.253234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.226352"
                                 y3="-2.847417"
                                 z3="0.052536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.544134"
                                 y3="0.796073"
                                 z3="0.403915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.708696"
                                 y3="-0.341917"
                                 z3="0.295457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.315499"
                                 y3="-1.535948"
                                 z3="-0.430479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.775353"
                                 y3="-0.984342"
                                 z3="-1.370012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.424206"
                                 y3="-0.334693"
                                 z3="-1.150863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.712929"
                                 y3="-1.65331"
                                 z3="1.072397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.374621"
                                 y3="-1.046335"
                                 z3="1.277389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.38775"
                                 y3="-3.539632"
                                 z3="0.898084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.194176"
                                 y3="-2.71668"
                                 z3="-0.466365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.526146"
                                 y3="-3.331427"
                                 z3="-0.653405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.713565"
                                 y3="-0.457223"
                                 z3="1.394047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.206704"
                                 y3="0.611532"
                                 z3="0.043171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.375044"
                                 y3="-1.64776"
                                 z3="-0.136952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.271589"
                                 y3="-1.397232"
                                 z3="-1.523832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.785396"
                                 y3="-2.468641"
                                 z3="-0.172962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.8816999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.294887 0.000000 3.387224 4.143469 0.000000 3.621109 3.126197 2.329862 0.000000 2.931722 2.935145 2.798197 3.741924 0.000000 4.395419 3.413610 3.283857 4.118056 1.549510 0.000000 2.061632 2.014856 2.396216 2.500859 1.534135 2.595016 0.000000 5.450074 4.800963 4.372615 5.594206 2.545671 1.544464 3.941785 0.000000 2.863296 2.914999 1.390673 1.245181 2.616301 3.190739 1.548434 4.590652 0.000000 4.592562 5.343459 1.501690 2.758006 4.278199 4.538547 3.795536 5.539968 2.447879 0.000000 5.434046 6.552685 2.427215 4.244506 4.889256 5.084960 4.803320 5.715363 3.716853 1.523451 0.000000 2.986430 3.905781 2.499572 4.075605 1.105600 2.178389 2.137471 2.756826 2.838616 3.914728 4.233446 0.000000 3.042167 3.051739 3.836464 4.594478 1.105093 2.188573 2.152222 2.793044 3.536526 5.332784 5.908146 1.785718 0.000000 4.708575 3.793951 2.732831 3.646867 2.185385 1.106729 2.824268 2.180930 2.833117 3.745786 4.301238 2.533136 3.100017 0.000000 4.765338 2.948101 4.006751 4.254528 2.186818 1.105361 2.861702 2.183150 3.560415 5.224989 5.961040 3.093580 2.530869 1.780915 0.000000 6.442459 5.416950 5.042774 6.131636 3.512741 2.195729 4.776685 1.104610 5.257232 6.046678 6.189256 3.778042 3.804096 2.528561 2.522018 0.000000 5.547523 4.916799 5.121754 6.232142 2.802827 2.199346 4.257941 1.105908 5.203056 6.408103 6.615988 3.109386 2.595236 3.107271 2.549981 1.785860 0.000000 5.511166 5.470596 4.202350 5.833684 2.812554 2.201357 4.240006 1.105851 4.737113 5.269858 5.168653 2.566325 3.167710 2.540825 3.109585 1.786849 1.787518 0.000000 5.278066 5.377980 2.122105 2.670143 4.645003 4.587042 4.139846 5.649377 2.693982 1.104635 2.203376 4.482234 5.734830 3.643480 5.123504 5.980856 6.593003 5.516181 0.000000 4.482819 5.539009 2.117221 2.719832 4.852377 5.339159 4.081053 6.440692 2.693226 1.104864 2.201783 4.516710 5.833370 4.642449 5.951723 7.018615 7.232419 6.199355 1.791728 0.000000 6.377281 7.458017 3.399165 4.886587 5.966627 6.089912 5.793297 6.712191 4.576103 2.160768 1.105122 5.337335 6.998711 5.229725 6.922431 7.098300 7.651418 6.158368 2.553791 2.549874 0.000000 5.105225 6.761692 2.677929 4.679494 4.895287 5.363109 4.863276 5.900451 3.995724 2.177235 1.102992 4.070857 5.806047 4.762601 6.312658 6.517950 6.683210 5.245666 3.115931 2.548498 1.789919 0.000000 5.821655 6.636991 2.687152 4.655364 4.696778 4.621738 4.919245 5.031097 4.001799 2.179049 1.103286 4.039184 5.714016 3.801837 5.545471 5.390325 5.991902 4.423191 2.550779 3.116356 1.789448 1.791410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5571618 0.4119054 0.3437701</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= 135 135 135 135 135 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3916 NPrTT= 18765 LenC2= 3790 LenP2D= 12984.</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= 136 RedAO= T EigKep= 3.46D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 23 MxSgA2= 23.</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">-450.303461716379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.235959292739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067502423640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.474127762488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238168469749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.289167162421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184960600067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.564441987568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275274825147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588034570230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023592582662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588626577622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592007391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588680990558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054412936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588696351948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015361391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588697566207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001214259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588697625170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588697627428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588697627696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.588697627713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-450.588697628</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">4.312868762749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.235548207302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.564001431380e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760182.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75988 IEndB=       75988 NGot=  2818572288 MDV=  2775097715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097715 LenY=  2775078778</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=   9316 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">-5.17413077e-01 -1.49358289e+00 -2.70888269e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">35 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982948 0.013996176 -0.021439643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013631179 0.010032507 0.011139901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019288157 -0.010448502 -0.013931817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014305303 0.018788141 0.022439223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004406395 -0.004066570 0.001718037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001190382 0.000857608 0.002625950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933040 -0.019350482 -0.001005990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293480 -0.003824506 -0.001422172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009274682 -0.006466187 -0.009305628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030783888 -0.005388347 0.007131242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006560670 -0.004451051 -0.006330130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006681056 0.001773427 -0.001958820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137338 0.004896024 -0.001303006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007167358 0.000131914 0.003160389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708019 0.006259787 0.004608672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430276 -0.005129995 0.004141779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006543247 0.000260203 -0.003314650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862843 -0.004570013 -0.005438081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142916 0.003726611 0.007323817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669817 0.007607639 0.002208784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005744033 0.000291433 0.002555968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001910158 0.001150206 -0.006153526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535346 -0.006076023 0.002549702</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030783888</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008730053</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">-450.597882667950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598027692939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145024989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598022753222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004939717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028450117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005696895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028602457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028628246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028630787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028630827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028630824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598028630833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-450.598028631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.306686414379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.216332018148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.472503249435e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760182.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75988 IEndB=       75988 NGot=  2818572288 MDV=  2775097715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097715 LenY=  2775078778</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.825543 -18.781550 -10.054639 -10.033743 -9.972015 -9.924737 -9.907885 -9.907828 -9.893869 -1.029562 -0.952202 -0.803531 -0.731768 -0.726312 -0.718096 -0.664238 -0.618528 -0.573995 -0.546353 -0.514488 -0.457872 -0.454399 -0.435814 -0.418286 -0.411424 -0.394078 -0.378007 -0.370422 -0.363712 -0.357025 -0.339503 -0.332703 -0.324350 -0.319167 -0.306525 -0.301077 -0.277157 -0.268278 -0.259970 -0.255073 -0.244250 -0.241423 -0.110616 -0.080830 -0.025258 0.025297 0.031725 0.040804 0.044042 0.064284 0.065611 0.076645 0.086949 0.094264 0.104596 0.120003 0.121645 0.131263 0.147214 0.152406 0.155370 0.162450 0.169605 0.174131 0.178013 0.183138 0.189816 0.198333 0.209580 0.229068 0.245246 0.254871 0.262638 0.264228 0.269902 0.290246 0.294621 0.299981 0.316734 0.336176 0.348172 0.364529 0.380474 0.385663 0.397794 0.405738 0.423822 0.433183 0.443783 0.450795 0.461379 0.472212 0.484169 0.494919 0.505902 0.506922 0.533630 0.652747 0.656000 0.734600 0.745374 0.778188 0.822635 0.837949 0.850066 0.879635 0.912579 0.928942 0.966177 1.004012 1.014159 1.033349 1.052336 1.055470 1.073494 1.074718 1.089824 1.122119 1.143621 1.188740 1.247320 1.252031 1.425921 1.651210 1.719145 6.724606 7.162237 22.358777 22.471809 22.503999 22.556387 22.604528 22.621441 22.654126 41.490221 41.532327</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.115597 29.116543 15.957041 15.961750 15.959748 15.956763 15.958391 15.956469 15.957665 2.486393 2.818423 0.991469 0.610370 1.169662 1.444424 1.314356 1.553846 1.498286 1.339917 1.655126 1.197990 1.160483 1.586448 1.042333 1.640074 1.166885 1.349583 1.391791 1.243671 1.152550 1.091849 1.274733 1.553676 1.604879 1.233637 1.073238 1.801783 1.255361 1.078628 0.872526 0.945129 1.794833 1.652049 1.593181 1.961831 0.370849 1.063807 0.649786 1.267517 0.272317 0.468977 0.457557 1.027242 0.956979 0.990795 1.293402 1.585208 1.140417 1.216201 1.103573 1.021710 1.205553 0.934866 1.164398 1.179862 1.430866 1.319902 1.894052 1.216367 1.483963 1.814129 1.386592 1.341509 1.322026 1.347462 1.610132 1.251388 1.397369 1.504020 1.285001 1.736938 1.786155 1.708729 1.734988 1.284071 1.966208 1.439243 2.353100 1.630042 1.778615 2.663523 2.016405 1.645670 1.431268 1.559776 1.224081 2.229879 1.992081 2.450064 2.482127 2.350995 2.487439 2.711889 2.732682 2.954178 3.115501 2.809805 3.007194 3.042192 2.765130 2.896525 2.656175 2.655776 2.490417 2.597831 2.682681 2.644858 2.564099 2.967371 2.718788 2.742152 2.650125 3.014074 5.067403 5.361528 3.194214 3.329648 57.399090 57.404298 57.399876 57.394188 57.382784 57.390192 57.372692 105.848579 105.840976</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.306686414379D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT792.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:04:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O O C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.123076 0.125510 -0.226353 -0.176260 -0.278149 -0.363256 -0.787629 -0.689652 0.430874 -0.227424 -0.684129 0.251876 0.249772 0.221480 0.227172 0.225982 0.216429 0.213203 0.231234 0.233389 0.220818 0.234688 0.227347</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="37">-9.92474 -9.90788 -9.90783 -9.89387 -1.02956 -0.95220 -0.80353 -0.73177 -0.72631 -0.71810 -0.66424 -0.61853 -0.57399 -0.54635 -0.51449 -0.45787 -0.45440 -0.43581 -0.41829 -0.41142 -0.39408 -0.37801 -0.37042 -0.36371 -0.35702 -0.33950 -0.33270 -0.32435 -0.31917 -0.30652 -0.30108 -0.27716 -0.26828 -0.25997 -0.25507 -0.24425 -0.24142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.11062 -0.08083 -0.02526 0.02530 0.03172 0.04080 0.04404 0.06428 0.06561 0.07664 0.08695 0.09426 0.10460 0.12000 0.12165 0.13126 0.14721 0.15241 0.15537 0.16245 0.16961 0.17413 0.17801 0.18314 0.18982 0.19833 0.20958 0.22907 0.24525 0.25487 0.26264 0.26423 0.26990 0.29025 0.29462 0.29998 0.31673 0.33618 0.34817 0.36453 0.38047 0.38566 0.39779 0.40574 0.42382 0.43318 0.44378 0.45079 0.46138 0.47221 0.48417 0.49492 0.50590 0.50692 0.53363 0.65275 0.65600 0.73460 0.74537 0.77819 0.82264 0.83795 0.85007 0.87964 0.91258 0.92894 0.96618 1.00401 1.01416 1.03335 1.05234 1.05547 1.07349 1.07472 1.08982 1.12212 1.14362 1.18874 1.24732 1.25203 1.42592 1.65121 1.71915 6.72461 7.16224 22.35878 22.47181 22.50400 22.55639 22.60453 22.62144 22.65413 41.49022 41.53233</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               dictRef="x:label"
                               size="136">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O O C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.074152 0.099403 -0.259475 -0.189518 -0.285445 -0.345988 -0.680132 -0.684959 0.411158 -0.221256 -0.672957 0.249715 0.253017 0.216544 0.223817 0.224457 0.215399 0.213336 0.236778 0.237703 0.217840 0.237235 0.229179</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.02082828e-01 -1.59528121e+00 -2.37626109e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0504 -5.4241 -3.6263 0.6034 1.0831 -2.9530</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12Br2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6020828 -1.5952812 -0.2376261</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="0.57148113"
                        y3="1.9329604"
                        z3="-1.97544521">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016257 -0.000055791 -0.000000678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003761 -0.000057545 -0.000001395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000073587 0.000061590 0.000016669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004950 0.000181098 0.000142032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000082613 -0.000048310 0.000117148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018004 0.000040496 -0.000046519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000154755 0.000200499 -0.000073233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029244 0.000046160 -0.000033481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000224626 -0.000363654 -0.000127518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000118014 0.000087821 0.000008631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000045181 0.000016963 0.000036874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044894 -0.000016105 -0.000036280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052127 0.000025156 -0.000040132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000065238 -0.000014212 0.000029174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030446 0.000016141 0.000062295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007722 -0.000014246 0.000059980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000043487 -0.000007766 -0.000037157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026159 -0.000036983 -0.000021654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010437 -0.000019158 0.000031003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000026578 0.000007418 -0.000016481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025028 0.000022141 0.000015930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000025616 -0.000017225 -0.000068101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000038794 -0.000054489 -0.000017106</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.11300956"
                        y3="1.87021355"
                        z3="0.93591782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2798073"
                        y3="-0.24295197"
                        z3="-0.15571373"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.98010271"
                        y3="1.57031051"
                        z3="1.27624696"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.46241245"
                        y3="-0.51963211"
                        z3="-0.63902282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.67423877"
                        y3="-1.492784"
                        z3="0.54802603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85735907"
                        y3="0.83633524"
                        z3="-0.25323362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22635239"
                        y3="-2.84741683"
                        z3="0.05253556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54413422"
                        y3="0.79607306"
                        z3="0.40391529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7086963"
                        y3="-0.34191681"
                        z3="0.29545677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31549902"
                        y3="-1.53594774"
                        z3="-0.43047872"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.77535276"
                        y3="-0.9843415"
                        z3="-1.37001228"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.42420649"
                        y3="-0.3346934"
                        z3="-1.15086311"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.71292943"
                        y3="-1.65330979"
                        z3="1.07239684"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.37462122"
                        y3="-1.04633501"
                        z3="1.27738888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.38775037"
                        y3="-3.53963211"
                        z3="0.89808426"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.1941764"
                        y3="-2.71668021"
                        z3="-0.46636536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52614634"
                        y3="-3.33142664"
                        z3="-0.65340489"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.71356474"
                        y3="-0.4572235"
                        z3="1.39404666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.20670357"
                        y3="0.61153166"
                        z3="0.04317071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.37504369"
                        y3="-1.64775953"
                        z3="-0.13695244"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27158892"
                        y3="-1.39723248"
                        z3="-1.52383194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7853959"
                        y3="-2.46864079"
                        z3="-0.17296166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.8816999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12Br2O2)]</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="0.57148"
                        y3="1.93296"
                        z3="-1.97545"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.11301"
                        y3="1.87021"
                        z3="0.93592"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.27981"
                        y3="-0.24295"
                        z3="-0.15571"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9801"
                        y3="1.57031"
                        z3="1.27625"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.46241"
                        y3="-0.51963"
                        z3="-0.63902"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.67424"
                        y3="-1.49278"
                        z3="0.54803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85736"
                        y3="0.83634"
                        z3="-0.25323"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22635"
                        y3="-2.84742"
                        z3="0.05254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54413"
                        y3="0.79607"
                        z3="0.40392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7087"
                        y3="-0.34192"
                        z3="0.29546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3155"
                        y3="-1.53595"
                        z3="-0.43048"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.77535"
                        y3="-0.98434"
                        z3="-1.37001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.42421"
                        y3="-0.33469"
                        z3="-1.15086"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.71293"
                        y3="-1.65331"
                        z3="1.0724"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.37462"
                        y3="-1.04634"
                        z3="1.27739"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.38775"
                        y3="-3.53963"
                        z3="0.89808"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.19418"
                        y3="-2.71668"
                        z3="-0.46637"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52615"
                        y3="-3.33143"
                        z3="-0.65341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.71357"
                        y3="-0.45722"
                        z3="1.39405"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.2067"
                        y3="0.61153"
                        z3="0.04317"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.37504"
                        y3="-1.64776"
                        z3="-0.13695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27159"
                        y3="-1.39723"
                        z3="-1.52383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7854"
                        y3="-2.46864"
                        z3="-0.17296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 Br 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.8816999999999</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/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/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-17234.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=000116007-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000116007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000371 0.000096 0.059395 0.018862</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">-5.922423e-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">587.8150009709</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="0.571481"
                                 y3="1.93296"
                                 z3="-1.975445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.11301"
                                 y3="1.870214"
                                 z3="0.935918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.279807"
                                 y3="-0.242952"
                                 z3="-0.155714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.980103"
                                 y3="1.570311"
                                 z3="1.276247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.462412"
                                 y3="-0.519632"
                                 z3="-0.639023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.674239"
                                 y3="-1.492784"
                                 z3="0.548026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.857359"
                                 y3="0.836335"
                                 z3="-0.253234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.226352"
                                 y3="-2.847417"
                                 z3="0.052536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.544134"
                                 y3="0.796073"
                                 z3="0.403915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.708696"
                                 y3="-0.341917"
                                 z3="0.295457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.315499"
                                 y3="-1.535948"
                                 z3="-0.430479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.775353"
                                 y3="-0.984342"
                                 z3="-1.370012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.424206"
                                 y3="-0.334693"
                                 z3="-1.150863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.712929"
                                 y3="-1.65331"
                                 z3="1.072397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.374621"
                                 y3="-1.046335"
                                 z3="1.277389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.38775"
                                 y3="-3.539632"
                                 z3="0.898084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.194176"
                                 y3="-2.71668"
                                 z3="-0.466365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.526146"
                                 y3="-3.331427"
                                 z3="-0.653405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.713565"
                                 y3="-0.457223"
                                 z3="1.394047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.206704"
                                 y3="0.611532"
                                 z3="0.043171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.375044"
                                 y3="-1.64776"
                                 z3="-0.136952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.271589"
                                 y3="-1.397232"
                                 z3="-1.523832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.785396"
                                 y3="-2.468641"
                                 z3="-0.172962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.8816999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.294887 0.000000 3.387223 4.143469 0.000000 3.621109 3.126198 2.329862 0.000000 2.931721 2.935146 2.798197 3.741925 0.000000 4.395418 3.413610 3.283857 4.118056 1.549510 0.000000 2.061631 2.014857 2.396216 2.500860 1.534135 2.595016 0.000000 5.450074 4.800964 4.372614 5.594206 2.545671 1.544464 3.941785 0.000000 2.863296 2.914999 1.390673 1.245181 2.616300 3.190739 1.548434 4.590651 0.000000 4.592562 5.343460 1.501690 2.758006 4.278198 4.538547 3.795535 5.539967 2.447879 0.000000 5.434046 6.552686 2.427216 4.244506 4.889256 5.084960 4.803320 5.715362 3.716853 1.523451 0.000000 2.986430 3.905782 2.499572 4.075606 1.105600 2.178389 2.137471 2.756826 2.838616 3.914728 4.233446 0.000000 3.042166 3.051739 3.836463 4.594477 1.105093 2.188572 2.152221 2.793044 3.536525 5.332783 5.908145 1.785717 0.000000 4.708575 3.793952 2.732831 3.646868 2.185385 1.106730 2.824268 2.180930 2.833117 3.745785 4.301237 2.533136 3.100017 0.000000 4.765338 2.948101 4.006751 4.254528 2.186819 1.105361 2.861702 2.183150 3.560415 5.224989 5.961040 3.093579 2.530870 1.780916 0.000000 6.442458 5.416950 5.042773 6.131636 3.512741 2.195729 4.776685 1.104610 5.257232 6.046677 6.189255 3.778041 3.804096 2.528561 2.522018 0.000000 5.547522 4.916799 5.121753 6.232142 2.802827 2.199345 4.257940 1.105909 5.203055 6.408102 6.615987 3.109385 2.595237 3.107271 2.549981 1.785859 0.000000 5.511166 5.470596 4.202350 5.833685 2.812554 2.201358 4.240006 1.105851 4.737113 5.269857 5.168652 2.566325 3.167711 2.540825 3.109585 1.786849 1.787518 0.000000 5.278066 5.377980 2.122106 2.670143 4.645003 4.587043 4.139846 5.649377 2.693983 1.104635 2.203376 4.482234 5.734830 3.643480 5.123505 5.980856 6.593003 5.516181 0.000000 4.482819 5.539010 2.117222 2.719832 4.852377 5.339160 4.081054 6.440692 2.693227 1.104864 2.201784 4.516711 5.833370 4.642450 5.951723 7.018615 7.232419 6.199356 1.791728 0.000000 6.377282 7.458018 3.399166 4.886587 5.966627 6.089913 5.793297 6.712191 4.576104 2.160768 1.105122 5.337335 6.998711 5.229725 6.922431 7.098300 7.651418 6.158368 2.553791 2.549875 0.000000 5.105225 6.761692 2.677929 4.679494 4.895287 5.363109 4.863276 5.900451 3.995723 2.177235 1.102992 4.070857 5.806046 4.762601 6.312658 6.517950 6.683210 5.245666 3.115931 2.548498 1.789920 0.000000 5.821654 6.636992 2.687152 4.655365 4.696778 4.621738 4.919245 5.031097 4.001800 2.179049 1.103286 4.039184 5.714016 3.801837 5.545471 5.390325 5.991902 4.423191 2.550780 3.116357 1.789448 1.791410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12Br2O2</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="-0.672288"
                                 y3="-1.67179"
                                 z3="-1.220643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.050849"
                                 y3="0.33822"
                                 z3="0.996497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.989593"
                                 y3="-0.150142"
                                 z3="0.218891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.672024"
                                 y3="-0.800784"
                                 z3="2.02691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.11586"
                                 y3="1.200652"
                                 z3="-1.035032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.193108"
                                 y3="2.543956"
                                 z3="-0.327181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.380699"
                                 y3="0.024687"
                                 z3="-0.086067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.506183"
                                 y3="3.647487"
                                 z3="-1.361383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.777411"
                                 y3="-0.355921"
                                 z3="0.868693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.212275"
                                 y3="-0.584615"
                                 z3="0.974772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.410596"
                                 y3="-0.266001"
                                 z3="0.089665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.745716"
                                 y3="0.918223"
                                 z3="-1.667701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.994961"
                                 y3="1.315841"
                                 z3="-1.694687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.057727"
                                 y3="2.415471"
                                 z3="0.351624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.669366"
                                 y3="2.846232"
                                 z3="0.294582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.716985"
                                 y3="4.608724"
                                 z3="-0.859638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.34761"
                                 y3="3.804288"
                                 z3="-2.046572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.388246"
                                 y3="3.383852"
                                 z3="-1.974056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.230581"
                                 y3="-0.042265"
                                 z3="1.936927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.110021"
                                 y3="-1.664357"
                                 z3="1.185547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.340357"
                                 y3="-0.575713"
                                 z3="0.600466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.346629"
                                 y3="-0.805077"
                                 z3="-0.870489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.474434"
                                 y3="0.815657"
                                 z3="-0.118135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.8816999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5571618 0.4119053 0.3437700</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= 3916 NPrTT= 18765 LenC2= 3790 LenP2D= 12984.</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= 136 RedAO= T EigKep= 3.46D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 23 MxSgA2= 23.</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">-450.322037116556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-449.891239835299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.430797281257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.337417543795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.446177708497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.589967717046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252550173250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.590414179110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446462064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.597736107336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007321928226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.597960505735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224398399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598004878779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044373044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598016811820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011933041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018231963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001420143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018391495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018410679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018411553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018411602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.598018411623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-450.598018412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.306686136099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.216331931444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.472502984516e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760406.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76212 IEndB=       76212 NGot=  2818572288 MDV=  2775097491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775097491 LenY=  2775078554</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=   9316 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 2818571918 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=44691144.</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= 9316 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.48D-15 1.39D-09 XBig12= 1.43D+02 3.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.48D-15 1.39D-09 XBig12= 6.21D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.48D-15 1.39D-09 XBig12= 1.90D-01 6.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.48D-15 1.39D-09 XBig12= 1.98D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.48D-15 1.39D-09 XBig12= 2.94D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.48D-15 1.39D-09 XBig12= 1.26D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 with 72 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 116.99 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">126.808 0.822 116.631 -9.032 8.365 107.528</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.617 1.284 183.117 -31.390 27.122 204.201</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">PT607.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:05:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.82554 -18.78155 -10.05464 -10.03374 -9.97202 -9.92473 -9.90788 -9.90783 -9.89387 -1.02956 -0.95220 -0.80353 -0.73177 -0.72631 -0.71810 -0.66424 -0.61853 -0.57399 -0.54635 -0.51449 -0.45787 -0.45440 -0.43581 -0.41829 -0.41142 -0.39408 -0.37801 -0.37042 -0.36371 -0.35703 -0.33950 -0.33270 -0.32435 -0.31917 -0.30652 -0.30108 -0.27716 -0.26828 -0.25997 -0.25507 -0.24425 -0.24142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.11062 -0.08083 -0.02526 0.02523 0.03173 0.04081 0.04404 0.06427 0.06560 0.07663 0.08695 0.09425 0.10460 0.12000 0.12164 0.13126 0.14722 0.15241 0.15537 0.16244 0.16960 0.17413 0.17801 0.18314 0.18981 0.19833 0.20958 0.22906 0.24524 0.25487 0.26262 0.26423 0.26990 0.29023 0.29461 0.29997 0.31672 0.33615 0.34817 0.36453 0.38049 0.38566 0.39779 0.40576 0.42385 0.43318 0.44380 0.45078 0.46138 0.47218 0.48416 0.49493 0.50586 0.50699 0.53364 0.65275 0.65602 0.73461 0.74538 0.77819 0.82265 0.83795 0.85006 0.87963 0.91258 0.92894 0.96617 1.00402 1.01416 1.03335 1.05233 1.05547 1.07350 1.07472 1.08982 1.12212 1.14362 1.18874 1.24732 1.25203 1.42592 1.65119 1.71913 6.72462 7.16225 22.35878 22.47181 22.50400 22.55639 22.60453 22.62144 22.65413 41.49022 41.53232</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O O C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.074166 0.099452 -0.259482 -0.189526 -0.285308 -0.346036 -0.680298 -0.684971 0.411246 -0.221335 -0.672945 0.249685 0.252993 0.216543 0.223813 0.224469 0.215402 0.213340 0.236794 0.237726 0.217842 0.237253 0.229179</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Br Br O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.074166 0.099452 -0.259482 -0.189526 0.217369 0.094320 -0.680298 -0.031761 0.411246 0.253184 0.011329</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">1.39439819e+00 8.31688266e-01 -5.72438281e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26808085e+02 8.21769169e-01 1.16630547e+02 -9.03188486e+00 8.36537820e+00 1.07527635e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.5708 -3.4670 -0.0006 0.0000 0.0003 4.8050 30.5614 52.9734 68.1045</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">30.4726 52.8208 68.0509 83.1826 88.9883 106.0277 135.4593 146.5541 181.9200 201.7405 233.3961 257.4134 260.0550 280.3194 293.4236 331.3535 381.6631 560.6293 581.2868 646.0263 740.7604 753.9127 799.5366 801.1238 854.3650 897.0409 920.9843 1020.3688 1037.8675 1081.6207 1097.0531 1099.4123 1115.5046 1134.4768 1173.3805 1250.4633 1251.4673 1293.6106 1297.4294 1344.4442 1355.8828 1391.9725 1402.1718 1439.7362 1464.2942 1473.0757 1473.5845 1478.2485 1484.6775 1485.3242 1640.6887 2979.2702 2996.5154 2998.3843 3014.3272 3014.6544 3046.7029 3072.7586 3074.5080 3082.0898 3087.2288 3094.9473 3111.2227</array>
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                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0023 0.0048 0.0086 0.0126 0.0144 0.0219 0.0382 0.1114 0.0663 0.1519 0.0390 0.0806 0.0967 0.1709 0.1360 0.2878 0.3037 1.2296 1.0356 1.0428 3.0622 0.3976 0.6344 0.6868 0.8732 0.8389 1.0370 1.4153 2.5110 3.2380 1.7732 1.5102 1.5839 1.1070 2.5305 1.0594 1.1847 1.2514 1.0963 1.5037 1.4622 1.3745 1.4577 1.3217 1.3137 1.3626 1.3567 1.3416 1.3911 1.3843 18.9308 5.4157 5.6090 5.4873 5.6652 5.6701 6.0133 6.1289 6.1642 6.1532 6.1952 6.1994 6.2902</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.5110 0.0720 0.7693 0.4976 0.3707 0.1572 0.6695 0.7752 2.1451 0.7410 0.0036 1.5719 6.1366 9.2861 2.6627 9.7783 2.7412 37.2105 67.0294 10.2996 31.4260 19.4209 5.0514 9.4083 4.9337 8.7322 40.5708 72.5926 4.1900 127.0644 113.9442 84.3827 27.4667 7.4198 73.8562 0.8460 2.0810 11.9713 0.2899 2.3544 2.8130 9.4380 26.0997 12.1791 13.2976 4.5551 1.6085 13.8426 13.7087 12.1985 146.6005 34.0342 15.2099 16.4798 12.8797 14.3678 0.5205 10.1053 4.6068 37.7753 57.0532 24.4013 36.9453</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">35 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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            </propertyList>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12Br2O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6020059 -1.5952614 -0.2376286</array>
                  <array dataType="xsd:double"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000191819 -0.000110831 0.000043969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000083340 0.000128772 -0.000111632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000087061 0.000189008 -0.000108463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000094557 0.000155189 0.000025482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000262802 -0.000370948 -0.000107655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000085679 0.000068670 -0.000012845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000027925 0.000009521 0.000074682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008656 -0.000085791 -0.000040456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000108778 0.000055748 -0.000035616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000014854 -0.000097738 0.000031863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000011567 0.000068499 0.000076688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008606 -0.000031223 0.000062484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000097241 -0.000099395 0.000014169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004853 -0.000044368 -0.000040217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001776 -0.000030372 0.000028922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000053088 -0.000011126 0.000014095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000024342 0.000027458 0.000008202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000014278 -0.000032306 -0.000082031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000026642 -0.000049184 -0.000022685</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.11301"
                        y3="1.870214"
                        z3="0.935918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.279807"
                        y3="-0.242952"
                        z3="-0.155714"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.980103"
                        y3="1.570311"
                        z3="1.276247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.462412"
                        y3="-0.519632"
                        z3="-0.639023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.674239"
                        y3="-1.492784"
                        z3="0.548026"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.857359"
                        y3="0.836335"
                        z3="-0.253234"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.226352"
                        y3="-2.847417"
                        z3="0.052536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.544134"
                        y3="0.796073"
                        z3="0.403915"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.708696"
                        y3="-0.341917"
                        z3="0.295457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.315499"
                        y3="-1.535948"
                        z3="-0.430479"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.775353"
                        y3="-0.984342"
                        z3="-1.370012"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.424206"
                        y3="-0.334693"
                        z3="-1.150863"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.712929"
                        y3="-1.65331"
                        z3="1.072397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.374621"
                        y3="-1.046335"
                        z3="1.277389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.38775"
                        y3="-3.539632"
                        z3="0.898084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.194176"
                        y3="-2.71668"
                        z3="-0.466365"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.526146"
                        y3="-3.331427"
                        z3="-0.653405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.713565"
                        y3="-0.457223"
                        z3="1.394047"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.206704"
                        y3="0.611532"
                        z3="0.043171"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.375044"
                        y3="-1.64776"
                        z3="-0.136952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.271589"
                        y3="-1.397232"
                        z3="-1.523832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.785396"
                        y3="-2.468641"
                        z3="-0.172962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.8816999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,10,5,9,7,1,2,4,3/E:(8,9)/CRV:6.3,10.1/rA:23BrBrOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s3s4s7;s3;s10;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
