<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-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="5.3892"
                        y3="-1.6547"
                        z3="0.0167"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8669"
                        y3="1.9259"
                        z3="-0.6639"/>
                  <atom elementType="O" id="a3" x3="4.7222" y3="1.0457" z3="1.2409"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1288"
                        y3="0.0858"
                        z3="-0.2505"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4762"
                        y3="-0.4874"
                        z3="0.1983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0606"
                        y3="-0.8136"
                        z3="0.0949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.7074"
                        y3="0.3594"
                        z3="-0.1416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3797"
                        y3="-0.1760"
                        z3="-0.3489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.0597"
                        y3="-0.2461"
                        z3="0.2459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6076"
                        y3="-1.0383"
                        z3="-0.0320"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.2529"
                        y3="0.6053"
                        z3="-0.1888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.9311"
                        y3="-0.4503"
                        z3="-0.5114"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.5701"
                        y3="-0.0411"
                        z3="0.2125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2378"
                        y3="0.8855"
                        z3="0.1281"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9901"
                        y3="1.0689"
                        z3="0.2161"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1550"
                        y3="0.2510"
                        z3="-1.3346"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.6014"
                        y3="-1.4791"
                        z3="-0.2549"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4505"
                        y3="-0.6456"
                        z3="1.2838"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0612"
                        y3="-1.7880"
                        z3="-0.3930"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0850"
                        y3="-0.9928"
                        z3="1.1763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6051"
                        y3="1.3385"
                        z3="0.3431"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.7069"
                        y3="0.5491"
                        z3="-1.2225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3460"
                        y3="0.0122"
                        z3="-1.4292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4794"
                        y3="0.7990"
                        z3="0.1425"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.0875"
                        y3="-0.3880"
                        z3="1.3333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.1449"
                        y3="-1.2426"
                        z3="-0.2051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6416"
                        y3="-1.1968"
                        z3="1.0545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4684"
                        y3="-2.0300"
                        z3="-0.4820"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.2347"
                        y3="0.7430"
                        z3="-1.2760"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.1840"
                        y3="1.6000"
                        z3="0.2662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9912"
                        y3="-0.3800"
                        z3="-1.6013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.4107"
                        y3="0.5830"
                        z3="-0.1065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.6317"
                        y3="-0.1647"
                        z3="1.2985"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.6821"
                        y3="-1.0256"
                        z3="-0.2529"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0460"
                        y3="2.7911"
                        z3="-0.2380"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 21 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</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/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/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-16948.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=000102859.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000102859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="35">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 14 35 14 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.9635 1.3591 0.9808 1.2242 1.5315 1.5307 1.097 1.0969 1.5325 1.0975 1.0973 1.5309 1.0965 1.0964 1.5315 1.0973 1.0974 1.5335 1.0971 1.0964 1.5289 1.097 1.0971 1.5255 1.0985 1.0979 1.5211 1.096 1.096 1.5124 1.0938 1.0945 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 1 1 1 10 10 14 11 11 11 32 32 33 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">35 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 14 31 14 31 31 32 33 34 33 34 34 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">111.8623 113.4282 108.7841 108.964 109.4116 109.273 106.7633 115.7869 108.5146 108.8602 108.4248 108.5363 106.314 111.0645 109.599 109.6269 109.6843 109.5622 107.2231 115.7736 108.6738 108.277 108.8648 108.5393 106.3075 113.3184 109.2959 108.5911 108.9377 109.5491 106.9529 113.3909 108.9251 108.8847 109.5175 109.1663 106.74 114.393 108.0771 108.7653 109.8509 109.2297 106.1998 111.355 109.8178 109.7736 109.2356 109.3042 107.2616 108.8628 106.1076 105.4626 112.5499 112.6791 110.6962 110.2343 111.0025 111.0142 108.0773 108.0792 108.3274 122.5142 111.9848 125.4635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">35 35 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 10 10 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 14 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 14 31 1 14 31 1 14 31 32 33 34 32 33 34 32 33 34 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.6865 178.5728 -179.0204 -56.8821 58.4228 58.976 -178.8856 -63.5808 -57.0642 65.0742 -179.621 -178.732 59.9159 -57.5143 -57.0785 -178.4306 64.1392 59.484 -61.8681 -179.2983 177.1138 -60.0529 55.0197 54.9278 177.7611 -67.1663 -60.1583 62.675 177.7476 -179.7758 -58.0836 58.2575 -58.4737 63.2185 179.5596 58.9685 -179.3392 -62.9981 -176.7087 61.0749 -54.9714 60.5588 -61.6577 -177.704 -54.7542 -176.9706 66.9831 177.7932 -59.5072 55.3809 55.9007 178.6003 -66.5116 -60.7763 61.9233 176.8113 179.7224 58.5971 -59.0958 -58.3911 -179.5164 62.7907 58.1426 -62.9827 179.3244 178.5392 61.1956 -64.8377 56.8069 -60.5366 173.43 -59.3015 -176.6451 57.3216 179.964 60.2443 -60.3064 -58.5711 -178.2907 61.1585 58.5084 -61.2113 178.238 144.4733 -37.7151 -96.5611 81.2504 30.5354 -151.653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7875 NPrTT= 38292 LenC2= 6583 LenP2D= 21041.</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= 183 RedAO= T EigKep= 1.27D-03 NBF= 183</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 197</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="99">0.00267 0.00322 0.00333 0.00347 0.00349 0.00358 0.00360 0.00383 0.00450 0.00486 0.02151 0.03439 0.03447 0.03458 0.03477 0.03481 0.03545 0.03627 0.03702 0.04461 0.04642 0.04781 0.04796 0.04811 0.04812 0.04823 0.04844 0.04870 0.04915 0.05533 0.05604 0.06106 0.08146 0.08161 0.08403 0.08416 0.08438 0.08445 0.08456 0.08474 0.11154 0.12027 0.12120 0.12255 0.12268 0.12271 0.12286 0.12294 0.12300 0.14582 0.15948 0.15999 0.16005 0.16469 0.17518 0.20315 0.21504 0.21905 0.21909 0.21910 0.21945 0.22134 0.22371 0.22599 0.24954 0.26852 0.29078 0.29220 0.29280 0.29286 0.29372 0.29437 0.29681 0.30117 0.30536 0.33118 0.33728 0.33891 0.33946 0.33963 0.33983 0.33987 0.34005 0.34010 0.34016 0.34022 0.34042 0.34079 0.34107 0.34127 0.34229 0.34240 0.34272 0.34313 0.34609 0.35272 0.37057 0.50901 0.88406</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24821852D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062660 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">3.88589 2.64192 1.88179 2.36025 2.92029 2.91963 2.09760 2.09798 2.92026 2.09820 2.09783 2.92171 2.09760 2.09640 2.92014 2.09823 2.09825 2.93238 2.09717 2.09368 2.92124 2.09819 2.09837 2.88809 2.08813 2.08900 2.91777 2.09628 2.09635 2.87860 2.07986 2.08935 2.09101 2.09114 1.91186 1.97318 1.90702 1.90743 1.90772 1.90928 1.85551 1.97859 1.90776 1.90643 1.90645 1.90653 1.85395 1.97407 1.90745 1.90783 1.90901 1.90454 1.85730 1.97744 1.90699 1.90763 1.90671 1.90702 1.85398 1.94820 1.90806 1.90461 1.91721 1.91567 1.86830 1.97855 1.90804 1.90866 1.90543 1.90553 1.85346 1.95469 1.91468 1.91009 1.90403 1.89766 1.88116 1.97202 1.90520 1.90467 1.91204 1.91196 1.85422 1.92265 1.84044 1.79817 1.98277 1.98269 1.92269 1.94719 1.93682 1.93709 1.88130 1.88118 1.87743 2.14506 1.93409 2.20388 0.05643 -3.10280 -3.13931 -1.00811 1.01354 1.01526 -3.13672 -1.11507 -1.00840 1.12281 -3.13873 -3.13155 1.02044 -1.00583 -1.00333 -3.13452 1.12238 1.02175 -1.10944 -3.13572 -3.13620 -1.00600 1.01592 1.01505 -3.13793 -1.11601 -1.00592 1.12428 -3.13698 -3.13737 -1.01264 1.02536 -1.00706 1.11768 -3.12750 1.01824 -3.14020 -1.10220 3.14150 1.01144 -1.01102 1.01115 -1.11892 -3.14138 -1.01028 -3.14035 1.12037 3.12148 -1.04479 1.01575 1.00204 3.11895 -1.10369 -1.04768 1.06923 3.12978 -3.13952 1.01161 -1.00795 -1.00800 -3.14006 1.12356 1.01127 -1.12079 -3.14035 -3.02303 1.19993 -1.01610 1.13711 -0.92311 -3.13914 -0.91011 -2.97033 1.09683 3.13980 1.04155 -1.04510 -1.01517 -3.11343 1.08311 1.01233 -1.08593 3.11061 1.52643 -1.63353 -2.64963 0.47359 -0.40260 2.72063</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00002 0.00002 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00006 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00015 -0.00003 0.00003 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00024 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 0.00006 0.00004 0.00006 0.00005 0.00002 0.00005 0.00006 0.00003 0.00005 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00006 -0.00005 -0.00003 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00007 0.00012 0.00006 0.00010 0.00010 0.00004 0.00008 0.00010 0.00003 0.00007 0.00003 0.00001 0.00004 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00009 0.00006 -0.00006 -0.00003 0.00012 0.00000 -0.00007 0.00008 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00144 -0.00125 -0.00148 -0.00129 -0.00134 -0.00115</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">0.00001 0.00004 0.00001 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00011 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00005 -0.00008 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00025 -0.00004 0.00013 0.00008 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00005 0.00010 0.00031 0.00017 0.00013 0.00018 0.00014 0.00011 0.00015 0.00017 0.00013 0.00018 0.00018 0.00016 0.00018 0.00019 0.00016 0.00019 0.00020 0.00017 0.00020 0.00016 0.00016 0.00019 0.00018 0.00018 0.00021 0.00015 0.00015 0.00018 0.00006 0.00005 0.00009 0.00008 0.00007 0.00012 0.00003 0.00002 0.00007 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00010 -0.00015 -0.00006 -0.00009 -0.00014 -0.00005 -0.00012 -0.00017 -0.00008 0.00004 0.00003 0.00006 0.00005 0.00003 0.00007 0.00005 0.00004 0.00007 -0.00021 0.00005 -0.00024 -0.00018 0.00008 -0.00021 -0.00019 0.00008 -0.00022 0.00002 0.00001 0.00004 0.00004 0.00003 0.00005 0.00000 0.00000 0.00002 -0.00136 -0.00115 -0.00151 -0.00129 -0.00122 -0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">3.88590 2.64196 1.88181 2.36032 2.92031 2.91961 2.09761 2.09798 2.92028 2.09820 2.09783 2.92169 2.09761 2.09642 2.92014 2.09823 2.09825 2.93235 2.09717 2.09367 2.92124 2.09820 2.09838 2.88809 2.08814 2.08901 2.91773 2.09629 2.09637 2.87853 2.07986 2.08935 2.09102 2.09115 1.91193 1.97315 1.90702 1.90743 1.90776 1.90930 1.85549 1.97856 1.90777 1.90644 1.90643 1.90653 1.85398 1.97412 1.90745 1.90784 1.90901 1.90450 1.85728 1.97741 1.90700 1.90762 1.90673 1.90702 1.85401 1.94809 1.90809 1.90464 1.91724 1.91568 1.86831 1.97854 1.90803 1.90866 1.90545 1.90554 1.85346 1.95475 1.91466 1.91013 1.90398 1.89758 1.88123 1.97203 1.90520 1.90467 1.91204 1.91197 1.85418 1.92261 1.84019 1.79813 1.98290 1.98277 1.92277 1.94719 1.93682 1.93709 1.88131 1.88119 1.87742 2.14498 1.93413 2.20393 0.05653 -3.10249 -3.13914 -1.00798 1.01372 1.01541 -3.13661 -1.11492 -1.00822 1.12294 -3.13855 -3.13137 1.02060 -1.00565 -1.00315 -3.13436 1.12258 1.02195 -1.10927 -3.13552 -3.13604 -1.00584 1.01611 1.01523 -3.13775 -1.11580 -1.00576 1.12443 -3.13680 -3.13732 -1.01259 1.02546 -1.00698 1.11775 -3.12739 1.01827 -3.14019 -1.10214 3.14152 1.01144 -1.01101 1.01117 -1.11891 -3.14136 -1.01030 -3.14039 1.12035 3.12138 -1.04494 1.01569 1.00195 3.11881 -1.10374 -1.04780 1.06906 3.12970 -3.13948 1.01164 -1.00789 -1.00796 -3.14002 1.12363 1.01132 -1.12075 -3.14028 -3.02324 1.19998 -1.01634 1.13693 -0.92303 -3.13935 -0.91029 -2.97025 1.09661 3.13982 1.04156 -1.04506 -1.01514 -3.11340 1.08316 1.01233 -1.08593 3.11063 1.52507 -1.63468 -2.65114 0.47230 -0.40382 2.71962</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">0.000051 0.000007 0.004581 0.000627</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.700872e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 14 35 14 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">2.0563 1.398 0.9958 1.249 1.5454 1.545 1.11 1.1102 1.5453 1.1103 1.1101 1.5461 1.11 1.1094 1.5453 1.1103 1.1103 1.5518 1.1098 1.1079 1.5459 1.1103 1.1104 1.5283 1.105 1.1055 1.544 1.1093 1.1093 1.5233 1.1006 1.1056 1.1065 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 1 1 1 10 10 14 11 11 11 32 32 33 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">35 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 14 31 14 31 31 32 33 34 33 34 34 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">109.5417 113.055 109.2641 109.2879 109.304 109.3938 106.3127 113.3646 109.3065 109.2306 109.2315 109.2359 106.2234 113.1058 109.289 109.3104 109.3784 109.1218 106.4157 113.299 109.2627 109.299 109.2466 109.2644 106.2251 111.6237 109.3239 109.1261 109.8482 109.7598 107.0459 113.3625 109.3224 109.3582 109.1729 109.179 106.1956 111.9956 109.7032 109.4402 109.0929 108.7278 107.7826 112.9884 109.1598 109.1295 109.5519 109.5472 106.2387 110.1599 105.4497 103.0276 113.6042 113.5996 110.1621 111.5655 110.9718 110.9873 107.7906 107.7837 107.569 122.903 110.8152 126.2732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">35 35 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 10 10 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">14 14 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 14 31 1 14 31 1 14 31 32 33 34 32 33 34 32 33 34 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">3.2333 -177.7773 -179.8694 -57.7604 58.0714 58.1703 -179.7208 -63.8889 -57.7768 64.3322 -179.836 -179.4248 58.467 -57.6301 -57.4869 -179.595 64.3079 58.5419 -63.5662 -179.6633 -179.6911 -57.6395 58.2081 58.1582 -179.7902 -63.9426 -57.6348 64.4168 -179.7356 -179.7583 -58.0199 58.749 -57.7002 64.0382 -179.1928 58.3411 -179.9205 -63.1515 179.9949 57.9513 -57.9275 57.9344 -64.1093 -179.988 -57.885 -179.9286 64.1927 178.8474 -59.8623 58.1984 57.4124 178.7027 -63.2366 -60.0277 61.2625 179.3232 -179.8813 57.9611 -57.7515 -57.7544 -179.912 64.3754 57.9413 -64.2164 -179.9289 -173.2069 68.7511 -58.218 65.1517 -52.8903 -179.8594 -52.1453 -170.1872 62.8436 179.8973 59.6763 -59.8799 -58.1651 -178.3861 62.0577 58.002 -62.219 178.2248 87.4579 -93.5945 -151.8129 27.1347 -23.0672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.3892"
                                 y3="-1.6547"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8669"
                                 y3="1.9259"
                                 z3="-0.6639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.7222" y3="1.0457" z3="1.2409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1288"
                                 y3="0.0858"
                                 z3="-0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4762"
                                 y3="-0.4874"
                                 z3="0.1983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0606"
                                 y3="-0.8136"
                                 z3="0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.7074"
                                 y3="0.3594"
                                 z3="-0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3797"
                                 y3="-0.1760"
                                 z3="-0.3489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.0597"
                                 y3="-0.2461"
                                 z3="0.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6076"
                                 y3="-1.0383"
                                 z3="-0.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.2529"
                                 y3="0.6053"
                                 z3="-0.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.9311"
                                 y3="-0.4503"
                                 z3="-0.5114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.5701"
                                 y3="-0.0411"
                                 z3="0.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2378"
                                 y3="0.8855"
                                 z3="0.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9901"
                                 y3="1.0689"
                                 z3="0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1550"
                                 y3="0.2510"
                                 z3="-1.3346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.6014"
                                 y3="-1.4791"
                                 z3="-0.2549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.4505"
                                 y3="-0.6456"
                                 z3="1.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0612"
                                 y3="-1.7880"
                                 z3="-0.3930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0850"
                                 y3="-0.9928"
                                 z3="1.1763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.6051"
                                 y3="1.3385"
                                 z3="0.3431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.7069"
                                 y3="0.5491"
                                 z3="-1.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3460"
                                 y3="0.0122"
                                 z3="-1.4292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4794"
                                 y3="0.7990"
                                 z3="0.1425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.0875"
                                 y3="-0.3880"
                                 z3="1.3333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.1449"
                                 y3="-1.2426"
                                 z3="-0.2051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6416"
                                 y3="-1.1968"
                                 z3="1.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4684"
                                 y3="-2.0300"
                                 z3="-0.4820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.2347"
                                 y3="0.7430"
                                 z3="-1.2760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.1840"
                                 y3="1.6000"
                                 z3="0.2662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.9912"
                                 y3="-0.3800"
                                 z3="-1.6013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.4107"
                                 y3="0.5830"
                                 z3="-0.1065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.6317"
                                 y3="-0.1647"
                                 z3="1.2985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.6821"
                                 y3="-1.0256"
                                 z3="-0.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0460"
                                 y3="2.7911"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.949849 0.000000 3.039032 2.265955 0.000000 6.751671 5.339840 6.113909 0.000000 7.953621 6.841222 7.433329 1.531492 0.000000 5.395141 4.750638 5.147895 1.530651 2.559776 0.000000 9.318250 7.752209 8.569742 2.595360 1.532467 3.953440 0.000000 4.289092 3.271601 3.897733 2.524043 3.906963 1.530855 5.119396 0.000000 10.545909 9.231983 9.916871 3.975996 2.595181 5.153865 1.531503 6.467192 0.000000 2.849495 3.282014 3.230304 3.907944 5.118745 2.560040 6.468756 1.533534 7.713125 0.000000 11.861211 10.216656 11.076589 5.150737 3.950608 6.477194 2.557785 7.674154 1.528912 9.013017 0.000000 1.963549 2.381954 2.436065 5.094905 6.446592 3.934508 7.690192 2.571243 9.024948 1.525523 10.243643 0.000000 13.060838 11.637961 12.383028 6.459165 5.113434 7.670604 3.899518 8.968405 2.518978 10.229358 1.521148 11.531222 0.000000 2.791191 1.359141 1.224186 5.439049 6.853290 4.509661 7.967165 3.085943 9.366851 2.526696 10.499225 1.512411 11.844501 0.000000 6.939253 5.009920 5.803544 1.097014 2.151948 2.159274 2.831088 2.735864 4.276886 4.176756 5.298673 5.201484 6.672969 5.231856 0.000000 6.948687 5.336160 6.465774 1.096928 2.154202 2.157435 2.819529 2.752933 4.241671 4.185238 5.237077 5.199797 6.605479 5.623555 1.760915 0.000000 7.997143 7.321216 7.889686 2.148833 1.097513 2.766133 2.148524 4.189996 2.795412 5.232368 4.205062 6.617989 5.193678 7.246563 3.051300 2.500214 0.000000 8.005293 7.093355 7.369529 2.153117 1.097268 2.783403 2.149788 4.190067 2.836329 5.241175 4.265155 6.632172 5.265302 6.957964 2.492441 3.055852 1.756443 0.000000 5.467402 5.412616 5.794860 2.161296 2.805962 1.096511 4.239021 2.162564 5.269787 2.795508 6.641290 4.212116 7.733167 5.089258 3.065246 2.498105 2.562637 3.134564 0.000000 5.469673 5.119366 5.065894 2.161584 2.787769 1.096419 4.236461 2.160936 5.281207 2.797422 6.677305 4.234988 7.774008 4.676803 2.515637 3.064189 3.082461 2.561418 1.765338 0.000000 9.484894 7.562399 8.380674 2.837901 2.151579 4.257992 1.097286 5.255550 2.153199 6.662396 2.798454 7.792579 4.200188 7.858913 2.631927 3.162329 3.050227 2.480861 4.782894 4.443649 0.000000 9.440942 7.718164 8.795719 2.793927 2.146538 4.217410 1.097420 5.211760 2.149095 6.618915 2.748420 7.735859 4.163157 8.065702 3.117814 2.571697 2.504391 3.047522 4.409222 4.744492 1.756308 0.000000 4.606153 3.256205 4.426769 2.742150 4.184205 2.158027 5.226405 1.097088 6.626135 2.155772 7.722282 2.781907 9.066138 3.398580 3.046472 2.514155 4.380060 4.712375 2.508913 3.064111 5.423422 5.085547 0.000000 4.617684 2.760496 3.432651 2.732364 4.159893 2.148427 5.213143 1.096375 6.622896 2.163090 7.741818 2.828280 9.088681 2.759794 2.485295 3.069559 4.690479 4.339764 3.058231 2.494723 5.116976 5.368741 1.762694 0.000000 10.634811 9.461724 9.914346 4.290013 2.849034 5.312034 2.153744 6.685762 1.096972 7.842289 2.159072 9.205539 2.745876 9.488705 4.489920 4.794848 3.145405 2.650015 5.495799 5.210104 2.481695 3.052266 7.012951 6.778728 0.000000 10.544491 9.563599 10.231661 4.230339 2.802681 5.231756 2.153333 6.612769 1.097120 7.757123 2.154684 9.115664 2.738537 9.626780 4.773134 4.407484 2.554957 3.135765 5.116324 5.415027 3.055092 2.512595 6.723446 6.940483 1.760770 0.000000 2.972542 3.769020 3.064710 4.190943 5.237194 2.780150 6.645466 2.145683 7.801775 1.098527 9.159994 2.161508 10.311325 2.782453 4.361829 4.713607 5.411402 5.126976 3.122483 2.567617 6.779019 6.966803 3.051070 2.483077 7.776302 7.887856 0.000000 2.986741 4.199766 4.184248 4.179719 5.224126 2.758613 6.630657 2.154135 7.770742 1.097882 9.115473 2.153093 10.257170 3.464555 4.695929 4.365652 5.104698 5.406495 2.542707 3.083235 6.993925 6.733085 2.515462 3.061268 7.942487 7.658917 1.756432 0.000000 11.938806 10.189026 11.246336 5.249169 4.220636 6.628210 2.796651 7.725488 2.162203 9.105319 1.096037 10.264116 2.147961 10.567169 5.462454 5.103807 4.379640 4.775035 6.730360 6.997527 3.144980 2.535790 7.617385 7.843635 3.066541 2.505414 9.379912 9.168638 0.000000 12.024736 10.099103 10.963689 5.302342 4.255541 6.697002 2.799810 7.793721 2.161608 9.183778 1.095993 10.350055 2.148806 10.447177 5.221223 5.447312 4.752623 4.474064 7.028639 6.844798 2.593265 3.075166 7.880126 7.706141 2.508617 3.063042 9.291648 9.412796 1.765050 0.000000 2.489415 2.492257 3.262680 5.315640 6.713967 4.302873 7.870570 2.903456 9.238445 2.193265 10.387856 1.093817 11.707621 2.157111 5.496872 5.191596 6.817858 7.063274 4.456949 4.832079 8.027310 7.763212 2.679650 3.277197 9.541212 9.282337 3.088989 2.508835 10.292521 10.532932 0.000000 13.980691 12.363395 13.209945 7.300275 6.037959 8.588014 4.708743 9.822768 3.469985 11.137194 2.159484 12.391597 1.094473 12.654292 7.443485 7.366386 6.166218 6.242305 8.684346 8.735310 4.885357 4.834495 9.862482 9.895592 3.749603 3.742725 11.254730 11.194802 2.475542 2.476164 12.528724 0.000000 13.168407 11.850714 12.413188 6.689534 5.281454 7.812887 4.212921 9.160752 2.780248 10.362272 2.169343 11.707077 1.094745 11.973211 6.841360 7.003832 5.426289 5.203491 7.925197 7.761968 4.402943 4.719005 9.384601 9.234565 2.554218 3.099493 10.327897 10.424085 3.066525 2.505124 11.981110 1.771982 0.000000 13.089207 11.927266 12.664453 6.646876 5.253060 7.753406 4.210564 9.102047 2.780900 10.292079 2.169460 11.630314 1.094706 12.078141 7.027785 6.738161 5.100900 5.465847 7.660222 7.897565 4.750380 4.384292 9.163367 9.349791 3.107171 2.546911 10.407564 10.202645 2.503926 3.067172 11.768641 1.771972 1.774974 0.000000 4.651257 0.980836 2.385542 5.839294 7.312866 5.384060 8.126356 3.990631 9.611062 4.095819 10.528413 3.254938 11.964869 1.949905 5.341768 5.891098 7.900811 7.505418 6.153152 5.657532 7.809421 8.130391 4.053547 3.271189 9.797779 10.037154 4.421113 5.078520 10.533990 10.311442 3.452168 12.651576 12.143569 12.333521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4453217 0.0980529 0.0937957</array>
                  </module>
               </module>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8511 1.3506 -1.6129</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.1142 -91.8750 -99.9608</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7345 -8.1850 0.3546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.7976 11.4416 3.3559 6.7345 -8.1850 0.3546</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-186.1566 79.7750 -2.7826 -2.8671 52.7325 -43.9351 -46.0679 10.2039 1.4176 -8.8056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12276.5058 -646.5133 -263.2679 341.6939 -146.1574 380.8959 7.4366 -10.0108 1.3972 -1934.5451 -2031.8023 -180.7900 -35.9978 13.5381 60.4679</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="5.443981"
                                 y3="-1.682756"
                                 z3="-0.143687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.061701"
                                 y3="1.731736"
                                 z3="-0.585816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.945695"
                                 y3="1.229917"
                                 z3="1.39264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.207986"
                                 y3="0.114598"
                                 z3="-0.334838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.538966"
                                 y3="-0.511539"
                                 z3="0.139037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.027945"
                                 y3="-0.730032"
                                 z3="0.047407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.780351"
                                 y3="0.326024"
                                 z3="-0.242414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.361264"
                                 y3="-0.097579"
                                 z3="-0.413785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.109807"
                                 y3="-0.297596"
                                 z3="0.238743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.577829"
                                 y3="-0.975805"
                                 z3="-0.018035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.352612"
                                 y3="0.539159"
                                 z3="-0.141964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.898595"
                                 y3="-0.372397"
                                 z3="-0.494693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.675656"
                                 y3="-0.090158"
                                 z3="0.345385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.28095"
                                 y3="0.910201"
                                 z3="0.232744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.106353"
                                 y3="1.131062"
                                 z3="0.099419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.237102"
                                 y3="0.247701"
                                 z3="-1.436647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.638978"
                                 y3="-1.530347"
                                 z3="-0.290893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.509992"
                                 y3="-0.641459"
                                 z3="1.241152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.070477"
                                 y3="-1.74412"
                                 z3="-0.393093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.052345"
                                 y3="-0.867303"
                                 z3="1.14798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.679101"
                                 y3="1.346168"
                                 z3="0.184085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.812973"
                                 y3="0.452572"
                                 z3="-1.345045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.339889"
                                 y3="0.042594"
                                 z3="-1.514466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.462013"
                                 y3="0.908208"
                                 z3="0.039806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.078727"
                                 y3="-0.423381"
                                 z3="1.341471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.212865"
                                 y3="-1.318121"
                                 z3="-0.186604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.610119"
                                 y3="-1.09449"
                                 z3="1.080091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.465934"
                                 y3="-1.981473"
                                 z3="-0.463159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.384319"
                                 y3="0.663346"
                                 z3="-1.243838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.24821"
                                 y3="1.55885"
                                 z3="0.282264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.945556"
                                 y3="-0.219358"
                                 z3="-1.583605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.547938"
                                 y3="0.527517"
                                 z3="0.062481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.680797"
                                 y3="-0.198214"
                                 z3="1.446599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.819373"
                                 y3="-1.097397"
                                 z3="-0.089755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.330565"
                                 y3="2.546572"
                                 z3="-0.080467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.464155 0.000000 3.617848 2.326280 0.000000 6.893162 6.479745 5.548742 0.000000 8.073359 7.957879 6.830448 1.545353 0.000000 5.502512 5.639146 4.582556 1.545004 2.577823 0.000000 9.441041 8.959679 7.948724 2.582694 1.545332 3.962622 0.000000 4.387974 4.131492 3.421214 2.579204 3.960905 1.546103 5.161881 0.000000 10.651167 10.404694 9.255641 3.965238 2.581653 5.159468 1.545272 6.506962 0.000000 2.954725 3.717900 2.954027 3.952434 5.140215 2.562536 6.493963 1.551751 7.721764 0.000000 12.004021 11.485025 10.434908 5.165717 3.965706 6.508319 2.583030 7.744883 1.545853 9.058877 0.000000 2.056323 2.405929 2.476218 5.132239 6.470175 3.924755 7.714768 2.553453 9.038519 1.528309 10.297699 0.000000 13.224993 12.900647 11.742876 6.506565 5.158073 7.735871 3.961327 9.068755 2.576428 10.298077 1.544019 11.608129 0.000000 2.866664 1.398045 1.248989 5.575262 6.967165 4.562101 8.096396 3.155660 9.468111 2.553533 10.646630 1.523291 11.998910 0.000000 7.133271 6.235002 5.215878 1.110003 2.179929 2.180140 2.813397 2.803938 4.253013 4.245690 5.285059 5.259550 6.686375 5.393477 0.000000 7.073562 6.526959 5.985900 1.110201 2.180385 2.181450 2.810773 2.813711 4.254659 4.250074 5.284846 5.258059 6.689153 5.802989 1.776773 0.000000 8.085736 8.368310 7.335616 2.180714 1.110321 2.804894 2.179724 4.250866 2.811617 5.253288 4.253953 6.642457 5.277037 7.356349 3.095865 2.537610 0.000000 8.140501 8.142505 6.723161 2.179584 1.110124 2.806064 2.179633 4.245143 2.807509 5.251976 4.251188 6.644963 5.271662 7.038567 2.532900 3.095393 1.775928 0.000000 5.520437 6.201449 5.306918 2.179943 2.809957 1.110001 4.251043 2.182065 5.280766 2.782894 6.688920 4.200653 7.817907 5.135369 3.095525 2.533252 2.579406 3.136534 0.000000 5.603848 5.903787 4.429037 2.179750 2.803467 1.109369 4.248150 2.178269 5.272484 2.783780 6.683230 4.211525 7.808335 4.677423 2.536833 3.096160 3.123011 2.573957 1.777301 0.000000 9.618338 8.783110 7.720857 2.809351 2.180140 4.251056 1.110336 5.277038 2.179878 6.676944 2.811625 7.799723 4.249883 7.972130 2.583112 3.129978 3.095448 2.536704 4.785935 4.444348 0.000000 9.575703 8.998474 8.264146 2.814374 2.180620 4.253249 1.110349 5.286079 2.180118 6.681584 2.811524 7.802048 4.251168 8.258961 3.142072 2.585628 2.534062 3.095654 4.442740 4.785177 1.776140 0.000000 4.658265 4.191357 4.080591 2.808625 4.252841 2.181192 5.283494 1.109776 6.692388 2.192929 7.829746 2.785521 9.206342 3.529210 3.126258 2.586312 4.450018 4.783612 2.537510 3.094237 5.456615 5.171922 0.000000 4.754243 3.745311 2.846460 2.810528 4.246571 2.177255 5.282137 1.107927 6.684487 2.190410 7.825447 2.804027 9.197125 2.825533 2.578706 3.146650 4.782681 4.429619 3.093667 2.523421 5.161752 5.472741 1.783245 0.000000 10.701360 10.544537 9.174760 4.252303 2.811406 5.277001 2.180844 6.682856 1.110314 7.795914 2.179414 9.163319 2.801296 9.518996 4.442831 4.788150 3.137254 2.579928 5.462200 5.153873 2.535705 3.096255 7.040749 6.800644 0.000000 10.663168 10.725097 9.636687 4.256021 2.811823 5.278892 2.181381 6.690329 1.110411 7.800032 2.179566 9.165588 2.802900 9.760830 4.789963 4.452089 2.584726 3.130796 5.164132 5.450393 3.096494 2.537131 6.823001 7.040014 1.775828 0.000000 3.142366 4.095492 2.698948 4.247569 5.266735 2.804797 6.678696 2.187496 7.806418 1.104993 9.191995 2.159058 10.360774 2.743804 4.441505 4.789213 5.442663 5.142636 3.126962 2.568741 6.805433 7.037812 3.104540 2.532023 7.722504 7.928026 0.000000 3.009993 4.532215 3.993333 4.231745 5.250941 2.787575 6.662534 2.184443 7.792302 1.105452 9.177337 2.154678 10.348076 3.484299 4.771332 4.430505 5.127701 5.427721 2.548457 3.108466 7.018089 6.791684 2.543634 3.100176 7.912412 7.712358 1.785819 0.000000 12.108807 11.514592 10.676198 5.284111 4.251992 6.687746 2.810210 7.827007 2.178494 9.192904 1.109303 10.362060 2.181961 10.769828 5.466262 5.167569 4.443869 4.784151 6.810598 7.035219 3.134233 2.581954 7.753835 7.954409 3.093439 2.533033 9.454657 9.269925 0.000000 12.140708 11.344494 10.259476 5.279256 4.250355 6.684629 2.808109 7.818717 2.178129 9.187688 1.109342 10.358138 2.181929 10.549238 5.162861 5.457561 4.785207 4.442421 7.037762 6.806811 2.579767 3.130873 7.943962 7.741426 2.533545 3.093338 9.281527 9.435352 1.774666 0.000000 2.541687 2.459294 3.310352 5.313185 6.715795 4.274186 7.860400 2.839344 9.237244 2.212217 10.426215 1.100616 11.780928 2.165067 5.493450 5.205736 6.837096 7.059144 4.457661 4.799842 7.981917 7.791224 2.619714 3.174091 9.488698 9.329285 3.105563 2.559244 10.373087 10.514579 0.000000 14.166920 13.678184 12.583862 7.362287 6.098626 8.667609 4.781574 9.940315 3.540145 11.227161 2.204856 12.491456 1.105638 12.835725 7.466112 7.468200 6.267016 6.261994 8.788357 8.780017 4.938680 4.940308 10.024522 10.017214 3.817781 3.819835 11.321161 11.308259 2.531041 2.529961 12.623582 0.000000 13.303860 13.047095 11.714000 6.720763 5.314726 7.852724 4.282647 9.232011 2.842320 10.391785 2.198028 11.742286 1.106515 12.074164 6.841431 7.073412 5.496672 5.193833 7.980680 7.767775 4.471312 4.814236 9.497299 9.316342 2.613909 3.164212 10.336372 10.477755 3.108311 2.548579 12.014769 1.787290 0.000000 13.276374 13.197429 12.084317 6.726027 5.317732 7.857110 4.285222 9.240602 2.844177 10.398160 2.198278 11.747356 1.106585 12.269975 7.075765 6.851985 5.202345 5.492606 7.781751 7.971754 4.815377 4.475422 9.339244 9.496493 3.164466 2.617630 10.494896 10.329984 2.547843 3.108472 11.891850 1.787269 1.785530 0.000000 4.231320 0.995803 2.412776 6.980820 8.445694 6.234602 9.379012 4.781003 10.825551 4.470861 11.854540 3.277575 13.277631 1.969137 6.593174 7.089308 8.954282 8.566478 6.905001 6.404938 9.093131 9.465109 4.924607 4.202903 10.917688 11.229917 4.690954 5.371755 11.922184 11.626487 3.439192 14.025330 13.385116 13.645493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4000556 0.0948739 0.0909126</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= 175 175 175 175 175 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7875 NPrTT= 38292 LenC2= 6529 LenP2D= 20848.</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= 183 RedAO= T EigKep= 1.27D-03 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35.</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">-594.405514836349</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.436131588609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030616752260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.696013391385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259881802776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.594981509206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.101031882179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.698594088173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.103612578968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.823900435705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125306347532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.824766297396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865861691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825019138556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252841160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029218724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010080168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029652960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029766333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029772916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029773862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029773862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.825029773865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-594.825029774</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">5.836686749941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.037024220484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.030093405777e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=144969809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121283 IEndB=      121283 NGot=   402653184 MDV=   260798036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   260798036 LenY=   260764106</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=  16836 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.12171890e+00 5.31383043e-01 -6.34579295e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017064852 -0.017509325 0.001246024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011094277 0.008923370 -0.029026829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013197065 0.007376213 0.035251951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006154519 0.000358260 0.000924022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627640 -0.005263380 0.002862434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444809 0.003208999 -0.001978724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004447072 0.004457584 -0.003577293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002994068 0.001104019 -0.002532427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007744467 0.000415628 -0.000738569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009757120 -0.002893080 0.005032885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496689 -0.003001227 0.002120278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003635497 0.003004427 -0.004630144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005495467 0.002306316 -0.000872747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234694 -0.012689515 -0.006265358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967700 0.007836155 0.002570942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387346 0.002160540 -0.008101139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000970243 -0.008438662 -0.002553353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589257 -0.002521174 0.008442906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001217971 -0.007718322 -0.002665168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040868 -0.002295441 0.007899742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000458130 0.008382129 0.002783958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346075 0.002698811 -0.008565632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001268142 0.003160977 -0.007297450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309009 0.007233978 0.001835358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408228 -0.002022822 0.008110532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421424 -0.008005885 -0.002585937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003933851 -0.000870846 0.005358924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001916902 -0.004765016 -0.003484768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565221 0.002166074 -0.007731088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001640172 0.007845528 0.002101228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002819406 0.001777150 -0.004282157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007657324 0.002442046 -0.001104831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139974 -0.001630462 0.007007345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001419643 -0.006814551 -0.002281074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002551901 0.009581504 0.006726160</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035251951</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007057463</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">-594.837871330061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838222409747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351079687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224002776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001593029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838223364073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000638704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224901427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001537354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224954945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224956283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224956439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838224956430</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">-594.838224956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.828731482961e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.011842144800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.018056109278e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=144969809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121283 IEndB=      121283 NGot=   402653184 MDV=   260798036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   260798036 LenY=   260764106</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=  16836 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="183">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183</array>
                     <array dataType="xsd:string" dictRef="x:label" size="183">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.828731482961D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2287.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T11:59:29.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.053117 -0.396485 -0.183081 -0.391942 -0.391374 -0.390339 -0.381159 -0.383843 -0.358052 -0.338256 -0.368294 -0.639584 -0.700676 0.233430 0.199155 0.199657 0.193107 0.197933 0.203023 0.205572 0.194957 0.189117 0.206952 0.216821 0.193455 0.190158 0.247567 0.241261 0.200621 0.201146 0.327390 0.217994 0.212509 0.212026 0.386118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="183">-18.82652 -18.78411 -10.05665 -9.98145 -9.91429 -9.90385 -9.89546 -9.89070 -9.88784 -9.88686 -9.88606 -9.88478 -9.87828 -1.03337 -0.95390 -0.77788 -0.73476 -0.71901 -0.69753 -0.67222 -0.64336 -0.60923 -0.57027 -0.53507 -0.52617 -0.51336 -0.50906 -0.47820 -0.43341 -0.42697 -0.42516 -0.41254 -0.39482 -0.38716 -0.38126 -0.37119 -0.36308 -0.35723 -0.34953 -0.34079 -0.32728 -0.32596 -0.30517 -0.30506 -0.30391 -0.29254 -0.28861 -0.28646 -0.27804 -0.27694 -0.27167 -0.26296 -0.25867 -0.24723 -0.24318 -0.10547 -0.02467 0.01923 0.04252 0.05215 0.06207 0.08121 0.08562 0.09101 0.09487 0.10647 0.11176 0.12538 0.12701 0.13775 0.13933 0.14640 0.15007 0.15516 0.15597 0.16561 0.17114 0.17798 0.17917 0.18182 0.18262 0.19164 0.19338 0.19577 0.20326 0.21533 0.22036 0.22929 0.23781 0.24117 0.24603 0.25147 0.25839 0.26828 0.27979 0.29569 0.30062 0.30172 0.30551 0.30860 0.32241 0.33822 0.33906 0.34964 0.35576 0.36748 0.37386 0.37672 0.37998 0.39681 0.40740 0.42053 0.43329 0.44553 0.45326 0.45672 0.46075 0.46594 0.48226 0.49012 0.49402 0.49969 0.50886 0.52575 0.53868 0.54807 0.57840 0.58823 0.60184 0.64477 0.70076 0.72893 0.76302 0.79980 0.83035 0.83559 0.84624 0.88017 0.89066 0.92358 0.95033 0.95372 0.97378 0.97628 0.98402 1.00199 1.01102 1.02404 1.03490 1.03703 1.08360 1.08493 1.11415 1.12160 1.14623 1.15088 1.16764 1.17259 1.17543 1.18431 1.19950 1.21299 1.27640 1.30652 1.35933 1.44541 1.54102 1.57194 1.68408 6.92914 22.36418 22.48531 22.53317 22.56384 22.59194 22.61882 22.64086 22.65966 22.67421 22.68438 22.69043 41.43910 41.51691</array>
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                           <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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="183">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="183">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="183">1.21607 0.76958 1.12131 1.16196 1.35626 0.35038 0.39389 0.53375 0.02762 0.02517 0.02865 1.13238 0.85936 0.95593 0.89087 1.18778 1.06162 1.19276 0.42326 0.27354 0.42119 1.13256 0.85913 0.97979 0.85267 1.08688 1.23429 1.04870 0.38078 0.41095 0.22581 1.17431 0.81421 0.72343 0.62093 0.85864 0.88751 0.90604 0.05152 0.15830 0.19188 1.17431 0.81421 0.72363 0.61913 0.85832 0.88713 0.90597 0.04944 0.15765 0.19148 1.17431 0.81421 0.72369 0.62421 0.85350 0.88827 0.91064 0.04259 0.15319 0.19270 1.17431 0.81422 0.72385 0.61818 0.85975 0.88675 0.90480 0.04748 0.15784 0.18603 1.17430 0.81421 0.72365 0.63028 0.84950 0.89331 0.91129 0.05136 0.16098 0.18102 1.17432 0.81424 0.72488 0.61196 0.85863 0.88619 0.90450 0.04136 0.15286 0.18407 1.17429 0.81419 0.72502 0.62726 0.82704 0.90164 0.93747 -0.00467 0.15863 0.16757 1.17431 0.81428 0.72448 0.60712 0.85317 0.88887 0.90669 0.04691 0.15854 0.18234 1.17453 0.81394 0.72777 0.80078 0.80005 0.79149 0.94918 0.11154 0.12383 0.28845 1.17426 0.81436 0.72496 0.68427 0.88159 0.90648 0.91055 0.16469 0.21267 0.22226 1.17469 0.81399 0.80963 0.21631 0.74581 0.84270 0.83356 0.14225 0.09589 0.07472 0.51355 0.28908 0.51380 0.29252 0.51370 0.29371 0.51364 0.29160 0.51357 0.29151 0.51326 0.28299 0.51357 0.29584 0.51365 0.29664 0.51328 0.29023 0.51342 0.26247 0.51348 0.29796 0.51349 0.29865 0.50841 0.24107 0.51113 0.25707 0.51419 0.29104 0.51414 0.29075 0.50806 0.16920 0.51139 0.27315 0.51091 0.27905 0.51091 0.27941 0.47164 0.14423</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.015383 -0.398676 -0.211550 -0.386770 -0.381280 -0.377308 -0.373198 -0.389908 -0.352998 -0.328435 -0.356706 -0.581549 -0.696096 0.250448 0.197373 0.193684 0.192595 0.194760 0.194918 0.203750 0.190597 0.189707 0.196486 0.224112 0.188556 0.187859 0.250516 0.231796 0.194771 0.195111 0.322743 0.215460 0.210035 0.209679 0.384134</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.71291141e-01 4.17478485e-01 -5.56846235e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7063 1.0611 -1.4154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3337 -93.6999 -100.9726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6988 -3.0296 -0.3995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6649 6.9688 -0.3039 8.6988 -3.0296 -0.3995</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.9176 70.6004 -0.0760 0.3609 75.9951 0.2083 -47.0127 9.4338 1.9842 -4.8636</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12183.4909 -660.7565 -287.5318 499.9220 183.4541 324.0581 -13.9822 49.7417 -27.3008 -1928.0129 -2114.0968 -185.3510 1.8246 36.2147 42.4793</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-594.838225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.118E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.271E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.9552091,5.1811408,-0.2259316,6.4673459,-2.2524384,-0.2970451</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H21Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6712911 0.4174785 -0.5568462</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="5.44398111"
                        y3="-1.68275566"
                        z3="-0.14368706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007120 0.000018649 0.000015218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016559 -0.000001656 -0.000019888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002865 0.000028310 0.000036922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008199 -0.000003182 -0.000000859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004293 -0.000012376 0.000012192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001058 0.000005935 -0.000002345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004527 0.000012804 -0.000009286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001819 -0.000006065 0.000004428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001759 0.000004090 0.000003942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026797 -0.000012310 0.000008626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007418 -0.000009833 0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006600 0.000016514 -0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008329 0.000015240 -0.000004721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010424 -0.000064343 -0.000056958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000728 0.000004086 -0.000010660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002432 -0.000008257 -0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002146 0.000000265 0.000009547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000254 0.000011483 0.000005588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000884 -0.000007672 0.000011707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002001 0.000004636 0.000011860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001666 0.000002405 -0.000009015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000142 -0.000011033 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000647 -0.000008873 -0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000838 0.000000111 -0.000008853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001610 0.000010602 0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000028 -0.000001496 0.000009759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003319 0.000011699 0.000011289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005870 -0.000005076 0.000006295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000678 -0.000003292 -0.000008158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001017 0.000009763 -0.000011332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006746 -0.000019944 -0.000000729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000707 0.000005601 -0.000002686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001328 0.000013410 0.000006209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000036 -0.000000377 0.000009438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008762 0.000000184 -0.000019626</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.06170121"
                        y3="1.73173584"
                        z3="-0.58581592"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.94569517"
                        y3="1.22991725"
                        z3="1.39264009"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.20798555"
                        y3="0.11459846"
                        z3="-0.33483836"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53896642"
                        y3="-0.51153887"
                        z3="0.13903744"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.02794522"
                        y3="-0.7300322"
                        z3="0.0474072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78035122"
                        y3="0.32602373"
                        z3="-0.24241363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36126377"
                        y3="-0.09757887"
                        z3="-0.41378536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.10980695"
                        y3="-0.29759579"
                        z3="0.23874294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57782857"
                        y3="-0.97580525"
                        z3="-0.01803454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.35261232"
                        y3="0.53915878"
                        z3="-0.14196441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.89859492"
                        y3="-0.37239689"
                        z3="-0.49469255"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.67565581"
                        y3="-0.09015848"
                        z3="0.34538541"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28095045"
                        y3="0.91020095"
                        z3="0.23274357"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1063531"
                        y3="1.13106205"
                        z3="0.09941924"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23710204"
                        y3="0.24770079"
                        z3="-1.43664748"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.63897759"
                        y3="-1.53034708"
                        z3="-0.29089278"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.5099916"
                        y3="-0.64145888"
                        z3="1.24115161"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07047743"
                        y3="-1.74411986"
                        z3="-0.3930933"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.05234465"
                        y3="-0.86730295"
                        z3="1.14797973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.67910071"
                        y3="1.34616772"
                        z3="0.18408519"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.81297276"
                        y3="0.45257174"
                        z3="-1.34504488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33988946"
                        y3="0.04259433"
                        z3="-1.51446602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.46201345"
                        y3="0.90820815"
                        z3="0.03980551"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.07872748"
                        y3="-0.42338121"
                        z3="1.34147101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.21286461"
                        y3="-1.3181211"
                        z3="-0.18660445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61011895"
                        y3="-1.09448975"
                        z3="1.08009121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.46593441"
                        y3="-1.98147302"
                        z3="-0.46315941"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.38431855"
                        y3="0.66334596"
                        z3="-1.24383794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.24821032"
                        y3="1.55884981"
                        z3="0.28226433"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9455565"
                        y3="-0.21935792"
                        z3="-1.58360462"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.54793841"
                        y3="0.52751709"
                        z3="0.0624806"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.68079715"
                        y3="-0.19821383"
                        z3="1.44659931"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.81937298"
                        y3="-1.09739698"
                        z3="-0.08975489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.33056517"
                        y3="2.54657195"
                        z3="-0.08046681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H21BrO2)]</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="5.44398"
                        y3="-1.68276"
                        z3="-0.14369"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.0617"
                        y3="1.73174"
                        z3="-0.58582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.9457"
                        y3="1.22992"
                        z3="1.39264"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.20799"
                        y3="0.1146"
                        z3="-0.33484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53897"
                        y3="-0.51154"
                        z3="0.13904"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.02795"
                        y3="-0.73003"
                        z3="0.04741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78035"
                        y3="0.32602"
                        z3="-0.24241"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36126"
                        y3="-0.09758"
                        z3="-0.41379"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.10981"
                        y3="-0.2976"
                        z3="0.23874"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57783"
                        y3="-0.97581"
                        z3="-0.01804"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.35261"
                        y3="0.53916"
                        z3="-0.14196"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8986"
                        y3="-0.3724"
                        z3="-0.49469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.67566"
                        y3="-0.09016"
                        z3="0.34539"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28095"
                        y3="0.9102"
                        z3="0.23274"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.10635"
                        y3="1.13106"
                        z3="0.09942"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2371"
                        y3="0.2477"
                        z3="-1.43665"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.63898"
                        y3="-1.53035"
                        z3="-0.29089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.50999"
                        y3="-0.64146"
                        z3="1.24115"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07048"
                        y3="-1.74412"
                        z3="-0.39309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.05235"
                        y3="-0.8673"
                        z3="1.14798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6791"
                        y3="1.34617"
                        z3="0.18409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.81297"
                        y3="0.45257"
                        z3="-1.34505"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33989"
                        y3="0.04259"
                        z3="-1.51447"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.46201"
                        y3="0.90821"
                        z3="0.03981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.07873"
                        y3="-0.42338"
                        z3="1.34147"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.21286"
                        y3="-1.31812"
                        z3="-0.1866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61012"
                        y3="-1.09449"
                        z3="1.08009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.46593"
                        y3="-1.98147"
                        z3="-0.46316"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.38432"
                        y3="0.66335"
                        z3="-1.24384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.24821"
                        y3="1.55885"
                        z3="0.28226"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.94556"
                        y3="-0.21936"
                        z3="-1.58361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.54794"
                        y3="0.52752"
                        z3="0.06248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.6808"
                        y3="-0.19821"
                        z3="1.4466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.81937"
                        y3="-1.0974"
                        z3="-0.08976"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.33056"
                        y3="2.54657"
                        z3="-0.08047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 21 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</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/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/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-17626.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=000102859-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000102859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="35">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000116 0.000038 0.074898 0.028697</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.293422e-05</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">816.0746761875</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">415</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="5.443981"
                                 y3="-1.682756"
                                 z3="-0.143687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.061701"
                                 y3="1.731736"
                                 z3="-0.585816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.945695"
                                 y3="1.229917"
                                 z3="1.39264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.207986"
                                 y3="0.114598"
                                 z3="-0.334838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.538966"
                                 y3="-0.511539"
                                 z3="0.139037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.027945"
                                 y3="-0.730032"
                                 z3="0.047407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.780351"
                                 y3="0.326024"
                                 z3="-0.242414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.361264"
                                 y3="-0.097579"
                                 z3="-0.413785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.109807"
                                 y3="-0.297596"
                                 z3="0.238743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.577829"
                                 y3="-0.975805"
                                 z3="-0.018035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.352612"
                                 y3="0.539159"
                                 z3="-0.141964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.898595"
                                 y3="-0.372397"
                                 z3="-0.494693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.675656"
                                 y3="-0.090158"
                                 z3="0.345385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.28095"
                                 y3="0.910201"
                                 z3="0.232744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.106353"
                                 y3="1.131062"
                                 z3="0.099419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.237102"
                                 y3="0.247701"
                                 z3="-1.436647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.638978"
                                 y3="-1.530347"
                                 z3="-0.290893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.509992"
                                 y3="-0.641459"
                                 z3="1.241152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.070477"
                                 y3="-1.74412"
                                 z3="-0.393093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.052345"
                                 y3="-0.867303"
                                 z3="1.14798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.679101"
                                 y3="1.346168"
                                 z3="0.184085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.812973"
                                 y3="0.452572"
                                 z3="-1.345045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.339889"
                                 y3="0.042594"
                                 z3="-1.514466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.462013"
                                 y3="0.908208"
                                 z3="0.039806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.078727"
                                 y3="-0.423381"
                                 z3="1.341471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.212865"
                                 y3="-1.318121"
                                 z3="-0.186604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.610119"
                                 y3="-1.09449"
                                 z3="1.080091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.465934"
                                 y3="-1.981473"
                                 z3="-0.463159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.384319"
                                 y3="0.663346"
                                 z3="-1.243838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.24821"
                                 y3="1.55885"
                                 z3="0.282264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.945556"
                                 y3="-0.219358"
                                 z3="-1.583605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.547938"
                                 y3="0.527517"
                                 z3="0.062481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.680797"
                                 y3="-0.198214"
                                 z3="1.446599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.819373"
                                 y3="-1.097397"
                                 z3="-0.089755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.330565"
                                 y3="2.546572"
                                 z3="-0.080467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.464155 0.000000 3.617848 2.326280 0.000000 6.893162 6.479745 5.548743 0.000000 8.073359 7.957879 6.830448 1.545352 0.000000 5.502513 5.639146 4.582556 1.545004 2.577822 0.000000 9.441040 8.959678 7.948724 2.582693 1.545333 3.962621 0.000000 4.387974 4.131492 3.421213 2.579205 3.960905 1.546103 5.161881 0.000000 10.651167 10.404694 9.255641 3.965237 2.581654 5.159468 1.545273 6.506962 0.000000 2.954724 3.717899 2.954026 3.952434 5.140215 2.562537 6.493963 1.551750 7.721765 0.000000 12.004021 11.485024 10.434907 5.165717 3.965706 6.508319 2.583030 7.744882 1.545853 9.058877 0.000000 2.056323 2.405929 2.476218 5.132240 6.470175 3.924756 7.714768 2.553452 9.038519 1.528309 10.297699 0.000000 13.224993 12.900647 11.742876 6.506565 5.158074 7.735871 3.961328 9.068755 2.576429 10.298077 1.544019 11.608130 0.000000 2.866665 1.398046 1.248989 5.575262 6.967164 4.562101 8.096395 3.155659 9.468111 2.553533 10.646629 1.523292 11.998910 0.000000 7.133270 6.235002 5.215878 1.110003 2.179928 2.180139 2.813397 2.803938 4.253013 4.245690 5.285059 5.259550 6.686376 5.393476 0.000000 7.073562 6.526959 5.985900 1.110201 2.180384 2.181450 2.810773 2.813711 4.254659 4.250074 5.284846 5.258059 6.689153 5.802988 1.776773 0.000000 8.085736 8.368311 7.335616 2.180714 1.110321 2.804894 2.179724 4.250866 2.811616 5.253289 4.253953 6.642458 5.277037 7.356349 3.095865 2.537610 0.000000 8.140502 8.142506 6.723161 2.179584 1.110124 2.806064 2.179634 4.245144 2.807508 5.251977 4.251188 6.644963 5.271662 7.038567 2.532901 3.095394 1.775928 0.000000 5.520436 6.201449 5.306918 2.179943 2.809957 1.110001 4.251043 2.182065 5.280767 2.782894 6.688920 4.200652 7.817908 5.135368 3.095526 2.533253 2.579407 3.136535 0.000000 5.603847 5.903787 4.429037 2.179751 2.803467 1.109369 4.248151 2.178269 5.272484 2.783780 6.683230 4.211525 7.808336 4.677422 2.536833 3.096160 3.123012 2.573958 1.777301 0.000000 9.618339 8.783110 7.720857 2.809351 2.180140 4.251056 1.110336 5.277038 2.179878 6.676944 2.811625 7.799723 4.249883 7.972129 2.583113 3.129978 3.095448 2.536704 4.785936 4.444349 0.000000 9.575703 8.998474 8.264146 2.814374 2.180620 4.253249 1.110348 5.286080 2.180118 6.681584 2.811524 7.802048 4.251168 8.258961 3.142072 2.585628 2.534062 3.095655 4.442741 4.785178 1.776140 0.000000 4.658266 4.191357 4.080591 2.808625 4.252840 2.181191 5.283494 1.109777 6.692387 2.192929 7.829745 2.785522 9.206341 3.529210 3.126258 2.586312 4.450018 4.783612 2.537510 3.094237 5.456614 5.171922 0.000000 4.754244 3.745311 2.846460 2.810528 4.246571 2.177255 5.282137 1.107927 6.684486 2.190410 7.825446 2.804027 9.197125 2.825533 2.578705 3.146650 4.782681 4.429619 3.093666 2.523421 5.161752 5.472741 1.783245 0.000000 10.701360 10.544536 9.174759 4.252302 2.811406 5.277001 2.180844 6.682855 1.110314 7.795914 2.179414 9.163319 2.801297 9.518995 4.442830 4.788149 3.137254 2.579927 5.462200 5.153873 2.535705 3.096255 7.040749 6.800643 0.000000 10.663169 10.725097 9.636687 4.256021 2.811824 5.278892 2.181381 6.690329 1.110411 7.800033 2.179565 9.165589 2.802899 9.760830 4.789963 4.452089 2.584726 3.130796 5.164133 5.450393 3.096495 2.537132 6.823001 7.040014 1.775828 0.000000 3.142366 4.095492 2.698948 4.247569 5.266734 2.804797 6.678696 2.187495 7.806418 1.104993 9.191995 2.159058 10.360774 2.743804 4.441505 4.789212 5.442664 5.142637 3.126961 2.568741 6.805434 7.037812 3.104540 2.532023 7.722503 7.928027 0.000000 3.009993 4.532215 3.993333 4.231745 5.250940 2.787575 6.662533 2.184443 7.792301 1.105452 9.177337 2.154678 10.348075 3.484299 4.771331 4.430505 5.127701 5.427721 2.548456 3.108465 7.018089 6.791684 2.543633 3.100175 7.912411 7.712358 1.785819 0.000000 12.108807 11.514592 10.676198 5.284111 4.251992 6.687746 2.810211 7.827008 2.178494 9.192905 1.109303 10.362061 2.181960 10.769828 5.466262 5.167570 4.443869 4.784151 6.810599 7.035220 3.134233 2.581954 7.753835 7.954409 3.093440 2.533034 9.454657 9.269925 0.000000 12.140707 11.344494 10.259475 5.279255 4.250355 6.684629 2.808109 7.818717 2.178129 9.187688 1.109342 10.358138 2.181929 10.549237 5.162860 5.457561 4.785207 4.442420 7.037763 6.806811 2.579766 3.130873 7.943961 7.741425 2.533545 3.093338 9.281526 9.435351 1.774666 0.000000 2.541687 2.459295 3.310352 5.313186 6.715794 4.274186 7.860399 2.839344 9.237244 2.212216 10.426214 1.100616 11.780928 2.165067 5.493450 5.205736 6.837096 7.059145 4.457661 4.799842 7.981917 7.791224 2.619714 3.174091 9.488697 9.329285 3.105563 2.559244 10.373087 10.514578 0.000000 14.166920 13.678184 12.583861 7.362286 6.098626 8.667608 4.781574 9.940315 3.540145 11.227161 2.204856 12.491456 1.105637 12.835724 7.466111 7.468200 6.267016 6.261993 8.788357 8.780017 4.938679 4.940308 10.024522 10.017213 3.817780 3.819834 11.321160 11.308258 2.531041 2.529961 12.623582 0.000000 13.303859 13.047094 11.714000 6.720763 5.314726 7.852724 4.282647 9.232011 2.842320 10.391786 2.198028 11.742286 1.106515 12.074163 6.841431 7.073412 5.496671 5.193833 7.980681 7.767776 4.471312 4.814235 9.497298 9.316341 2.613909 3.164211 10.336372 10.477754 3.108310 2.548579 12.014769 1.787289 0.000000 13.276374 13.197429 12.084317 6.726027 5.317732 7.857110 4.285222 9.240602 2.844177 10.398160 2.198279 11.747356 1.106586 12.269974 7.075765 6.851985 5.202345 5.492606 7.781751 7.971755 4.815376 4.475422 9.339243 9.496492 3.164466 2.617629 10.494896 10.329984 2.547843 3.108472 11.891850 1.787268 1.785530 0.000000 4.231321 0.995803 2.412776 6.980820 8.445694 6.234602 9.379011 4.781003 10.825551 4.470860 11.854540 3.277576 13.277631 1.969138 6.593174 7.089308 8.954282 8.566478 6.905000 6.404938 9.093131 9.465109 4.924607 4.202903 10.917687 11.229917 4.690954 5.371755 11.922184 11.626487 3.439192 14.025329 13.385116 13.645493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H21BrO2</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="4.578153"
                                 y3="-1.066381"
                                 z3="0.025671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.978638"
                                 y3="2.275271"
                                 z3="-0.663037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.870492"
                                 y3="1.841571"
                                 z3="1.335837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.174185"
                                 y3="0.266539"
                                 z3="-0.355035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.46765"
                                 y3="-0.411635"
                                 z3="0.150078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.890903"
                                 y3="-0.464855"
                                 z3="0.098049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.755921"
                                 y3="0.312419"
                                 z3="-0.301759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.404304"
                                 y3="0.220658"
                                 z3="-0.394844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.048133"
                                 y3="-0.362634"
                                 z3="0.210452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.670282"
                                 y3="-0.544506"
                                 z3="0.073933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.337778"
                                 y3="0.360574"
                                 z3="-0.240599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.955089"
                                 y3="0.110171"
                                 z3="-0.432425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-8.623304"
                                 y3="-0.319284"
                                 z3="0.278254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.242182"
                                 y3="1.463603"
                                 z3="0.204926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.145607"
                                 y3="1.315682"
                                 z3="0.006337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.196597"
                                 y3="0.319125"
                                 z3="-1.463764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.494518"
                                 y3="-1.462698"
                                 z3="-0.206795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.445594"
                                 y3="-0.461041"
                                 z3="1.258884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.916346"
                                 y3="-1.511862"
                                 z3="-0.269689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.872905"
                                 y3="-0.521991"
                                 z3="1.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.727858"
                                 y3="1.36465"
                                 z3="0.051608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.781389"
                                 y3="0.35819"
                                 z3="-1.410871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.389136"
                                 y3="0.280876"
                                 z3="-1.502882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.432432"
                                 y3="1.260484"
                                 z3="-0.013434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.024255"
                                 y3="-0.407741"
                                 z3="1.319592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.077991"
                                 y3="-1.415283"
                                 z3="-0.141756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.694965"
                                 y3="-0.582792"
                                 z3="1.177987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.630908"
                                 y3="-1.584356"
                                 z3="-0.299144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.362188"
                                 y3="0.40411"
                                 z3="-1.348779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.306509"
                                 y3="1.412404"
                                 z3="0.110565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.007093"
                                 y3="0.188571"
                                 z3="-1.529012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.530238"
                                 y3="0.217442"
                                 z3="-0.056153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.636709"
                                 y3="-0.349262"
                                 z3="1.384282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.694465"
                                 y3="-1.362107"
                                 z3="-0.085047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.186321"
                                 y3="3.139891"
                                 z3="-0.214793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4000554 0.0948739 0.0909126</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= 7875 NPrTT= 38292 LenC2= 6529 LenP2D= 20848.</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= 183 RedAO= T EigKep= 1.27D-03 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35.</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">-594.432060445173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.390144942226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041915502947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.692213584377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302068642151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.191041788000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.501171796378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.788664416271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.597622628271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.834404488970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045740072699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838111807536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003707318566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838182634867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070827330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838192780953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010146086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193309697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000528744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193452143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193461381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193461817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193461863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.838193461862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-594.838193462</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">5.828733188640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.011842388510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.018056199996e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=144970117.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121591 IEndB=      121591 NGot=   402653184 MDV=   260797728</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   260797728 LenY=   260763798</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=  16836 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652647 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=144858899.</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= 16836 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 0 Test12= 7.04D-15 1.00D-09 XBig12= 1.70D+02 4.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 107 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 7.04D-15 1.00D-09 XBig12= 4.60D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 7.04D-15 1.00D-09 XBig12= 1.17D-01 3.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 3 Test12= 7.04D-15 1.00D-09 XBig12= 4.20D-05 7.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 7.04D-15 1.00D-09 XBig12= 3.97D-09 7.31D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.04D-15 1.00D-09 XBig12= 1.36D-13 3.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 with 108 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 144.90 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">192.289 -9.983 130.882 -1.855 -2.708 111.518</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.306 -27.533 219.086 -8.740 -1.112 211.500</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">PT1478.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T12:06:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82651 -18.78411 -10.05665 -9.98145 -9.91429 -9.90385 -9.89546 -9.89070 -9.88784 -9.88686 -9.88605 -9.88478 -9.87828 -1.03336 -0.95390 -0.77789 -0.73476 -0.71902 -0.69753 -0.67222 -0.64336 -0.60923 -0.57026 -0.53507 -0.52617 -0.51336 -0.50906 -0.47820 -0.43341 -0.42697 -0.42516 -0.41253 -0.39482 -0.38716 -0.38126 -0.37119 -0.36307 -0.35723 -0.34953 -0.34079 -0.32729 -0.32596 -0.30517 -0.30506 -0.30391 -0.29254 -0.28861 -0.28646 -0.27804 -0.27694 -0.27167 -0.26296 -0.25867 -0.24724 -0.24318</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.10547 -0.02467 0.01922 0.04250 0.05211 0.06205 0.08121 0.08562 0.09101 0.09486 0.10647 0.11176 0.12538 0.12700 0.13775 0.13933 0.14639 0.15007 0.15516 0.15597 0.16561 0.17114 0.17798 0.17917 0.18182 0.18261 0.19164 0.19338 0.19577 0.20326 0.21533 0.22035 0.22929 0.23781 0.24116 0.24602 0.25147 0.25839 0.26828 0.27979 0.29569 0.30062 0.30172 0.30551 0.30861 0.32242 0.33821 0.33906 0.34964 0.35575 0.36747 0.37386 0.37672 0.37998 0.39679 0.40740 0.42053 0.43328 0.44551 0.45326 0.45672 0.46075 0.46592 0.48225 0.49012 0.49399 0.49969 0.50886 0.52573 0.53868 0.54807 0.57841 0.58823 0.60184 0.64477 0.70077 0.72894 0.76302 0.79978 0.83034 0.83560 0.84624 0.88017 0.89064 0.92358 0.95032 0.95372 0.97378 0.97628 0.98402 1.00199 1.01102 1.02404 1.03490 1.03703 1.08360 1.08493 1.11415 1.12160 1.14623 1.15089 1.16764 1.17260 1.17543 1.18431 1.19951 1.21300 1.27641 1.30652 1.35934 1.44541 1.54102 1.57193 1.68408 6.92913 22.36419 22.48531 22.53317 22.56385 22.59194 22.61883 22.64087 22.65966 22.67422 22.68438 22.69043 41.43910 41.51692</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.015444 -0.398660 -0.211541 -0.386743 -0.381256 -0.377276 -0.373161 -0.389918 -0.352983 -0.328460 -0.356649 -0.581641 -0.696105 0.250446 0.197368 0.193665 0.192589 0.194741 0.194913 0.203735 0.190588 0.189684 0.196486 0.224115 0.188538 0.187853 0.250519 0.231812 0.194749 0.195100 0.322747 0.215458 0.210034 0.209676 0.384137</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.015444 -0.014524 -0.211541 0.004290 0.006073 0.021372 0.007111 0.030682 0.023408 0.153871 0.033200 -0.258894 -0.060937 0.250446</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.89495732e-01 3.31338109e-01 -5.91464158e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92288675e+02 -9.98331888e+00 1.30881715e+02 -1.85542037e+00 -2.70772161e+00 1.11518277e+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">-10.9283 -5.8234 -0.0005 -0.0001 0.0003 7.2053 14.6703 20.7965 32.8345</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">14.5988 18.4643 32.7851 49.7283 53.3595 72.0841 89.7313 98.9908 116.9897 121.8955 139.9930 148.8469 158.9508 181.4416 226.1979 251.4838 259.4924 313.6721 366.8278 445.6956 461.6832 505.0034 530.1959 585.9971 645.7840 719.0018 723.5094 733.6976 738.1508 757.9332 793.2796 836.7894 887.7683 894.2917 957.7782 985.8363 993.1863 1014.4854 1025.5398 1041.6254 1046.6436 1066.3449 1077.3382 1081.4275 1084.3029 1120.8003 1129.9443 1169.4530 1185.4439 1213.9878 1215.6346 1241.5451 1252.1697 1260.8104 1276.9687 1280.2029 1287.4632 1289.2892 1293.4897 1297.6615 1317.7303 1339.0800 1350.0285 1355.3346 1355.9844 1364.9489 1388.2523 1454.9786 1459.9715 1460.8503 1463.6477 1466.9634 1473.2133 1475.9561 1479.5124 1485.2012 1488.7452 1657.6359 2949.3171 2949.9885 2953.0906 2956.9182 2961.9279 2967.5269 2969.9635 2971.2261 2983.2593 2989.8056 2998.9668 3009.1019 3011.4891 3022.1976 3034.1374 3043.6232 3067.5547 3070.3529 3075.6651 3101.4842 3515.5319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.6403 1.6705 4.9786 4.1575 7.8198 1.5717 4.1997 3.3759 2.0433 3.7476 2.5122 1.9472 5.2687 4.9345 1.1167 3.2832 4.0234 4.4150 3.2230 3.7680 3.0848 3.2920 2.6523 3.5999 1.5259 1.0602 1.0795 1.3649 3.2848 1.3369 1.5720 1.5122 1.8899 1.3501 1.2567 4.8663 4.2901 1.1718 3.6339 2.9792 2.5806 2.6415 1.9027 2.0827 2.0950 2.5742 1.6112 1.3992 1.7425 1.3062 1.4650 1.4045 1.2920 1.3846 1.1446 1.0972 1.2630 1.1047 1.1503 1.1014 1.3546 1.4121 1.5321 1.6585 1.6218 1.7408 1.2174 1.0845 1.0724 1.0724 1.0641 1.0817 1.0819 1.0430 1.0845 1.0903 1.0931 8.7560 1.0588 1.0588 1.0592 1.0592 1.0590 1.0590 1.0599 1.0364 1.0963 1.0979 1.0998 1.0886 1.0733 1.1032 1.1044 1.1045 1.1007 1.0993 1.1017 1.0895 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0006 0.0003 0.0032 0.0061 0.0131 0.0048 0.0199 0.0195 0.0165 0.0328 0.0290 0.0254 0.0784 0.0957 0.0337 0.1223 0.1596 0.2559 0.2555 0.4410 0.3874 0.4946 0.4393 0.7283 0.3749 0.3229 0.3329 0.4329 1.0545 0.4525 0.5828 0.6239 0.8776 0.6362 0.6792 2.7865 2.4933 0.7106 2.2518 1.9044 1.6656 1.7697 1.3012 1.4351 1.4512 1.9053 1.2120 1.1274 1.4427 1.1342 1.2756 1.2756 1.1935 1.2968 1.0997 1.0595 1.2335 1.0820 1.1339 1.0928 1.3858 1.4919 1.6452 1.7949 1.7570 1.9109 1.3823 1.3527 1.3468 1.3485 1.3430 1.3715 1.3835 1.3387 1.3986 1.4170 1.4274 14.1753 5.4263 5.4289 5.4423 5.4566 5.4741 5.4947 5.5083 5.3910 5.7488 5.7825 5.8278 5.8073 5.7352 5.9366 5.9902 6.0283 6.1022 6.1057 6.1403 6.1745 7.7487</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0584 0.0386 0.3973 0.1763 1.8337 0.0154 0.1743 0.3478 0.1891 0.3519 0.0472 0.0124 0.8427 0.1767 0.0015 1.7487 2.0856 3.3950 2.0518 5.9338 5.2204 20.7264 13.4293 9.6336 196.6831 16.2388 0.8199 6.6770 3.5787 1.1184 1.8718 1.6472 4.5258 0.5104 1.7523 7.3765 6.2141 0.9851 83.9895 151.3114 35.4711 4.5783 4.7086 0.4259 3.2586 19.7586 23.0273 6.5049 0.8098 21.5785 3.8051 0.2477 4.3209 4.9997 1.3780 1.8846 7.2731 0.5436 1.5283 1.5623 7.2779 2.4828 0.2043 0.2833 3.5234 28.9032 11.0438 5.5408 0.1383 0.7489 0.2630 0.4947 2.6401 12.3590 2.3867 4.0160 31.8231 201.5877 0.0388 0.3835 0.3901 3.8005 19.5414 59.6173 160.4588 38.6528 0.7169 0.6660 0.3806 3.5661 13.8599 1.7919 16.7062 174.1858 96.0346 55.3799 27.2532 7.6891 34.3954</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-594.518460</scalar>
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               <property>
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                  <atom elementType="C"
                        id="a11"
                        x3="-6.352612"
                        y3="0.539159"
                        z3="-0.141964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.898595"
                        y3="-0.372397"
                        z3="-0.494693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.675656"
                        y3="-0.090158"
                        z3="0.345385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28095"
                        y3="0.910201"
                        z3="0.232744"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.106353"
                        y3="1.131062"
                        z3="0.099419"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.237102"
                        y3="0.247701"
                        z3="-1.436647"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.638978"
                        y3="-1.530347"
                        z3="-0.290893"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.509992"
                        y3="-0.641459"
                        z3="1.241152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.070477"
                        y3="-1.74412"
                        z3="-0.393093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.052345"
                        y3="-0.867303"
                        z3="1.14798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.679101"
                        y3="1.346168"
                        z3="0.184085"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.812973"
                        y3="0.452572"
                        z3="-1.345045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.339889"
                        y3="0.042594"
                        z3="-1.514466"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.462013"
                        y3="0.908208"
                        z3="0.039806"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.078727"
                        y3="-0.423381"
                        z3="1.341471"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.212865"
                        y3="-1.318121"
                        z3="-0.186604"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.610119"
                        y3="-1.09449"
                        z3="1.080091"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.465934"
                        y3="-1.981473"
                        z3="-0.463159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.384319"
                        y3="0.663346"
                        z3="-1.243838"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.24821"
                        y3="1.55885"
                        z3="0.282264"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.945556"
                        y3="-0.219358"
                        z3="-1.583605"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.547938"
                        y3="0.527517"
                        z3="0.062481"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.680797"
                        y3="-0.198214"
                        z3="1.446599"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.819373"
                        y3="-1.097397"
                        z3="-0.089755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.330565"
                        y3="2.546572"
                        z3="-0.080467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,13H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,12,14,1,2,3/CRV:11.3,14.1/rA:35BrOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
