<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138332</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">#popt=(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="-4.0761"
                        y3="-0.9008"
                        z3="0.4122"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.2759"
                        y3="-0.6276"
                        z3="-0.1688"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.5945"
                        y3="0.1626"
                        z3="-0.2625"/>
                  <atom elementType="C" id="a4" x3="0.0410" y3="0.2634" z3="0.0056"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2359"
                        y3="-0.5806"
                        z3="0.1191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5025"
                        y3="0.2628"
                        z3="0.2849"/>
                  <atom elementType="C" id="a7" x3="2.8501" y3="1.0223" z3="0.9761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.7639"
                        y3="-0.8029"
                        z3="-0.4712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7109"
                        y3="1.2008"
                        z3="-0.8956"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1544"
                        y3="-1.2316"
                        z3="-1.0771"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3328"
                        y3="-1.3319"
                        z3="0.6713"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.5445"
                        y3="0.8260"
                        z3="-1.1352"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1291"
                        y3="0.8758"
                        z3="0.9089"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.0153"
                        y3="0.9415"
                        z3="-0.8519"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1406"
                        y3="-1.2616"
                        z3="0.9749"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3258"
                        y3="-1.2179"
                        z3="-0.7707"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4789"
                        y3="0.8260"
                        z3="1.2233"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8030"
                        y3="0.4240"
                        z3="1.8923"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8412"
                        y3="1.4869"
                        z3="0.9279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1221"
                        y3="1.8348"
                        z3="1.0578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8723"
                        y3="-1.4862"
                        z3="0.3781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.7051"
                        y3="-0.2553"
                        z3="-0.5880"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6151"
                        y3="-1.4046"
                        z3="-1.3741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9485"
                        y3="1.9849"
                        z3="-0.9256"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6877"
                        y3="0.6625"
                        z3="-1.8498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6798"
                        y3="1.7093"
                        z3="-0.8293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.98959999999994</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/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-16695.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=000138332.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138332</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">6 3 4 10 11 7 8 12 5 13 14 6 15 16 9 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9612 1.5401 1.5327 1.0975 1.0977 1.5292 1.5308 1.0974 1.5348 1.0949 1.0947 1.5307 1.0978 1.0982 1.5221 1.0947 1.0953 1.0957 1.094 1.0954 1.0952 1.0952 1.0941 1.0958 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 10 2 2 2 7 7 8 2 2 2 5 5 13 4 4 4 6 6 15 1 1 1 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 10 11 10 11 11 7 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.4826 109.0742 109.352 108.9586 109.126 106.6187 112.4745 109.8001 108.6359 109.7139 108.1729 107.9198 111.0412 110.744 108.2042 108.2709 110.8412 107.694 113.1679 109.0587 109.1056 109.2188 109.8633 106.1853 110.1235 107.8248 105.48 111.6433 111.0072 110.5325 111.2998 110.729 111.5177 107.8987 108.3377 106.8763 111.3046 110.8365 110.8017 108.0317 108.0551 107.6714 111.5623 111.6982 111.0975 108.2661 106.5663 107.412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 8 12 7 8 12 7 8 12 5 13 14 5 13 14 5 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 15 16 6 15 16 6 15 16 1 9 17 1 9 17 1 9 17 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">58.991 -178.5345 -60.7254 -179.3393 -56.8648 60.9443 -63.0963 59.3783 177.1873 -178.9292 -58.6049 59.2144 59.3365 179.6609 -62.5199 -56.7165 63.6078 -178.5729 53.9336 173.95 -67.1774 -68.5896 51.4268 170.2994 173.9185 -66.0651 52.8075 -62.4405 177.2998 57.8254 61.6563 -58.6034 -178.0778 179.3062 59.0465 -60.4279 -179.5792 58.6409 -56.9392 58.6412 -63.1387 -178.7188 -59.2741 178.946 63.366 179.7322 59.9879 -63.8318 -58.5777 -178.322 57.8583 57.5141 -62.2302 173.9501 170.6539 -68.0167 51.8986 -68.2555 53.0739 172.9892 55.8316 177.161 -62.9237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 3828 NPrTT= 18180 LenC2= 3690 LenP2D= 12704.</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= 125 RedAO= T EigKep= 2.04D-03 NBF= 125</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 146</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="72">0.00093 0.00238 0.00294 0.00333 0.00365 0.00406 0.00456 0.03407 0.03533 0.03579 0.03600 0.03937 0.04732 0.04835 0.04878 0.04905 0.04932 0.05102 0.05423 0.05465 0.05546 0.05575 0.05594 0.05771 0.08184 0.08331 0.08638 0.10344 0.11989 0.12216 0.12447 0.14339 0.15813 0.15985 0.16000 0.16000 0.16007 0.16030 0.16067 0.16085 0.16418 0.16970 0.17127 0.17453 0.22008 0.22880 0.23185 0.24135 0.28675 0.28972 0.29361 0.29677 0.29741 0.30178 0.32864 0.33813 0.33926 0.33955 0.33989 0.34067 0.34119 0.34163 0.34186 0.34203 0.34214 0.34270 0.34288 0.34324 0.34339 0.34480 0.34707 0.36908</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79422320D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162053 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">3.91526 2.93428 2.92311 2.09790 2.09880 2.92535 2.92441 2.10083 2.93387 2.09492 2.09453 2.90301 2.09099 2.09268 2.89264 2.08584 2.09308 2.08994 2.08832 2.09258 2.08990 2.09037 2.09299 2.08621 2.08350 2.00070 1.89661 1.90076 1.89572 1.90878 1.85579 1.95874 1.92507 1.87964 1.92716 1.88599 1.88470 1.94746 1.91843 1.90238 1.90761 1.92195 1.86417 1.96605 1.90054 1.91672 1.90431 1.90823 1.86522 1.88699 1.88277 1.77399 2.01625 1.93967 1.94616 1.92860 1.93447 1.95802 1.87971 1.88333 1.87682 1.93158 1.94126 1.94321 1.87978 1.88132 1.88417 1.91237 1.93615 1.94478 1.89103 1.88497 1.89301 1.11878 -3.00767 -0.95484 -3.04018 -0.88345 1.16938 -1.02556 1.13118 -3.09918 3.05751 -1.10647 0.93116 0.93280 3.05201 -1.19355 -1.08567 1.03354 3.07117 1.04095 3.12339 -1.06154 -1.11461 0.96782 3.06608 3.11083 -1.08992 1.00834 -1.08546 3.10886 1.00663 1.08949 -0.99938 -3.10160 -3.13516 1.05916 -1.04307 3.04841 0.93346 -1.10340 0.92293 -1.19202 3.05431 -1.11977 3.04846 1.01160 -3.02331 1.14914 -1.09055 -0.91051 -3.02124 1.02224 1.12371 -0.98702 3.05647 3.05614 -1.13992 0.97113 -1.11403 0.97310 3.08414 1.12245 -3.07361 -0.96256</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00023 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00006 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00006 0.00006 0.00000 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00007 -0.00001 -0.00003 0.00006 0.00005 0.00001 0.00026 0.00027 0.00027 0.00028 0.00029 0.00029 0.00031 0.00031 0.00031 0.00059 0.00060 0.00058 0.00057 0.00057 0.00056 0.00055 0.00055 0.00054 0.00018 0.00018 0.00022 0.00019 0.00019 0.00023 0.00017 0.00017 0.00021 0.00021 0.00020 0.00018 0.00020 0.00019 0.00017 0.00021 0.00021 0.00019 0.00040 0.00041 0.00042 0.00040 0.00041 0.00042 0.00038 0.00039 0.00039 0.00039 0.00035 0.00044 0.00040 0.00036 0.00045 0.00037 0.00034 0.00042 -0.00035 -0.00032 -0.00034 -0.00037 -0.00034 -0.00036 -0.00043 -0.00041 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">0.00022 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00004 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00012 0.00005 0.00002 0.00002 0.00004 -0.00001 -0.00010 0.00006 -0.00003 0.00008 -0.00002 0.00001 0.00010 0.00000 -0.00003 0.00001 -0.00002 -0.00007 -0.00013 0.00011 0.00000 0.00005 -0.00009 0.00008 -0.00003 0.00000 -0.00009 -0.00003 0.00006 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00012 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00059 0.00066 0.00069 0.00058 0.00065 0.00068 0.00061 0.00068 0.00071 0.00038 0.00046 0.00036 0.00037 0.00045 0.00035 0.00035 0.00043 0.00033 0.00074 0.00074 0.00080 0.00067 0.00068 0.00073 0.00063 0.00063 0.00069 0.00028 0.00029 0.00027 0.00025 0.00026 0.00024 0.00028 0.00029 0.00027 0.00062 0.00057 0.00042 0.00055 0.00050 0.00035 0.00064 0.00060 0.00044 0.00006 0.00010 -0.00003 0.00014 0.00018 0.00005 0.00021 0.00025 0.00012 0.00019 0.00012 0.00020 0.00013 0.00006 0.00014 0.00026 0.00019 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00004 -0.00007 0.00004 0.00004 0.00006 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00010 0.00006 0.00000 0.00003 0.00001 0.00001 -0.00011 0.00005 -0.00003 0.00009 -0.00002 0.00002 0.00008 0.00000 -0.00005 0.00003 0.00001 -0.00008 -0.00009 0.00011 -0.00001 0.00001 -0.00010 0.00007 -0.00008 0.00006 -0.00002 -0.00003 0.00006 0.00002 -0.00004 0.00005 -0.00006 0.00000 -0.00002 0.00008 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00006 -0.00018 -0.00001 -0.00004 0.00006 0.00010 0.00008 0.00085 0.00093 0.00096 0.00087 0.00095 0.00097 0.00091 0.00099 0.00102 0.00097 0.00106 0.00094 0.00094 0.00103 0.00091 0.00090 0.00099 0.00087 0.00091 0.00092 0.00101 0.00086 0.00087 0.00096 0.00080 0.00081 0.00090 0.00049 0.00049 0.00045 0.00045 0.00046 0.00041 0.00049 0.00050 0.00046 0.00102 0.00099 0.00084 0.00095 0.00091 0.00076 0.00102 0.00098 0.00083 0.00045 0.00045 0.00041 0.00054 0.00055 0.00050 0.00058 0.00059 0.00054 -0.00016 -0.00020 -0.00014 -0.00024 -0.00028 -0.00022 -0.00017 -0.00022 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.91524 2.93426 2.92309 2.09792 2.09883 2.92536 2.92443 2.10086 2.93380 2.09496 2.09457 2.90307 2.09096 2.09271 2.89268 2.08587 2.09310 2.08994 2.08834 2.09262 2.08990 2.09037 2.09301 2.08622 2.08347 2.00060 1.89667 1.90076 1.89575 1.90879 1.85581 1.95864 1.92511 1.87961 1.92726 1.88597 1.88472 1.94753 1.91843 1.90233 1.90764 1.92196 1.86409 1.96596 1.90065 1.91672 1.90433 1.90813 1.86529 1.88691 1.88283 1.77396 2.01622 1.93972 1.94618 1.92857 1.93451 1.95796 1.87972 1.88331 1.87690 1.93160 1.94124 1.94317 1.87977 1.88131 1.88423 1.91218 1.93615 1.94474 1.89109 1.88507 1.89309 1.11963 -3.00674 -0.95389 -3.03932 -0.88250 1.17035 -1.02464 1.13217 -3.09816 3.05848 -1.10541 0.93210 0.93374 3.05304 -1.19264 -1.08477 1.03453 3.07204 1.04187 3.12431 -1.06053 -1.11375 0.96869 3.06704 3.11163 -1.08911 1.00924 -1.08497 3.10935 1.00708 1.08994 -0.99892 -3.10119 -3.13467 1.05966 -1.04261 3.04943 0.93444 -1.10256 0.92388 -1.19111 3.05507 -1.11875 3.04944 1.01244 -3.02286 1.14960 -1.09015 -0.90997 -3.02070 1.02274 1.12430 -0.98643 3.05701 3.05598 -1.14012 0.97099 -1.11426 0.97281 3.08393 1.12228 -3.07383 -0.96271</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">0.000027 0.000008 0.005757 0.001621</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">-4.442658e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">6 3 4 10 11 7 8 12 5 13 14 6 15 16 9 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">2.0719 1.5528 1.5468 1.1102 1.1106 1.548 1.5475 1.1117 1.5525 1.1086 1.1084 1.5362 1.1065 1.1074 1.5307 1.1038 1.1076 1.1059 1.1051 1.1073 1.1059 1.1062 1.1076 1.104 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 10 2 2 2 7 7 8 2 2 2 5 5 13 4 4 4 6 6 15 1 1 1 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 10 11 10 11 11 7 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.6319 108.668 108.9055 108.6165 109.3651 106.3292 112.2276 110.2982 107.6954 110.4183 108.0594 107.9854 111.581 109.918 108.9983 109.2981 110.1199 106.809 112.6462 108.8927 109.8202 109.1091 109.3332 106.8691 108.1166 107.8748 101.642 115.5228 111.1346 111.5068 110.5008 110.8368 112.1862 107.6997 107.9071 107.5341 110.6712 111.2259 111.3377 107.7033 107.7918 107.955 109.5705 110.9335 111.4279 108.3481 108.0009 108.4616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 8 12 7 8 12 7 8 12 5 13 14 5 13 14 5 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 15 16 6 15 16 6 15 16 1 9 17 1 9 17 1 9 17 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">64.1015 -172.3267 -54.7084 -174.1897 -50.6179 67.0004 -58.7601 64.8117 -177.57 175.1823 -63.3958 53.3515 53.4454 174.8673 -68.3854 -62.2042 59.2178 175.9651 59.6421 178.9568 -60.8217 -63.8625 55.4522 175.6737 178.2375 -62.4478 57.7737 -62.1923 178.1245 57.6758 62.423 -57.2602 -177.7088 -179.6315 60.6853 -59.7634 174.6611 53.4833 -63.2201 52.8803 -68.2976 174.9991 -64.1582 174.6639 57.9606 -173.2226 65.8411 -62.4841 -52.1683 -173.1045 58.5703 64.3841 -56.5522 175.1227 175.1039 -65.3125 55.6415 -63.8291 55.7544 176.7085 64.3117 -176.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.0761"
                                 y3="-0.9008"
                                 z3="0.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.2759"
                                 y3="-0.6276"
                                 z3="-0.1688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.5945"
                                 y3="0.1626"
                                 z3="-0.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.0410" y3="0.2634" z3="0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2359"
                                 y3="-0.5806"
                                 z3="0.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5025"
                                 y3="0.2628"
                                 z3="0.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.8501" y3="1.0223" z3="0.9761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.7639"
                                 y3="-0.8029"
                                 z3="-0.4712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7109"
                                 y3="1.2008"
                                 z3="-0.8956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1544"
                                 y3="-1.2316"
                                 z3="-1.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.3328"
                                 y3="-1.3319"
                                 z3="0.6713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.5445"
                                 y3="0.8260"
                                 z3="-1.1352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.1291"
                                 y3="0.8758"
                                 z3="0.9089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.0153"
                                 y3="0.9415"
                                 z3="-0.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1406"
                                 y3="-1.2616"
                                 z3="0.9749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.3258"
                                 y3="-1.2179"
                                 z3="-0.7707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4789"
                                 y3="0.8260"
                                 z3="1.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8030"
                                 y3="0.4240"
                                 z3="1.8923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.8412"
                                 y3="1.4869"
                                 z3="0.9279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1221"
                                 y3="1.8348"
                                 z3="1.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8723"
                                 y3="-1.4862"
                                 z3="0.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.7051"
                                 y3="-0.2553"
                                 z3="-0.5880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6151"
                                 y3="-1.4046"
                                 z3="-1.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9485"
                                 y3="1.9849"
                                 z3="-0.9256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6877"
                                 y3="0.6625"
                                 z3="-1.8498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6798"
                                 y3="1.7093"
                                 z3="-0.8293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.98959999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.390371 0.000000 6.788442 1.540098 0.000000 4.297813 1.532734 2.569514 0.000000 2.873181 2.528682 3.920450 1.534826 0.000000 1.961221 3.908320 5.127289 2.558789 1.530715 0.000000 7.210308 2.551680 1.529230 3.067384 4.472039 5.450222 0.000000 7.890221 2.512433 1.530765 3.901835 5.039432 6.401185 2.502212 0.000000 2.826806 4.445881 5.442972 3.043655 2.525594 1.522122 5.870251 6.791021 0.000000 5.448447 1.097537 2.163621 2.155672 2.751042 4.178659 3.488709 2.713004 4.570564 0.000000 5.432235 1.097745 2.167349 2.157982 2.732690 4.171558 2.817332 2.737772 5.022077 1.760338 0.000000 7.014886 2.157829 1.097363 2.808105 4.224123 5.273148 2.142315 2.140362 5.274193 2.483842 3.064016 0.000000 4.592028 2.176419 2.821175 1.094873 2.146651 2.773169 2.725769 4.234912 3.380450 3.071900 2.525725 3.164646 0.000000 4.634880 2.143805 2.786599 1.094667 2.179333 2.817643 3.399798 4.179739 2.708395 2.478160 3.050551 2.578018 1.767932 0.000000 3.010642 2.747631 4.184552 2.159015 1.097833 2.157468 4.598031 5.133783 3.468144 3.078738 2.492955 4.731866 2.486961 3.075248 0.000000 3.010640 2.734882 4.187219 2.159869 1.098170 2.165961 5.050539 5.115366 2.790020 2.499092 3.026634 4.391994 3.053092 2.527254 1.755941 0.000000 2.488126 4.260213 5.327954 2.854682 2.177804 1.094690 5.338341 6.670622 2.164263 4.767224 4.414781 5.549511 2.627354 3.223216 2.492152 3.079481 0.000000 7.160154 2.772369 2.180588 3.348742 4.523955 5.545994 1.095264 2.831032 6.227270 3.778390 2.595287 3.064993 2.884604 3.967525 4.385755 5.180192 5.339254 0.000000 8.285572 3.500661 2.173726 4.097452 5.541269 6.492642 1.095653 2.684519 6.807130 4.316151 3.782003 2.524797 3.762113 4.282259 5.689885 6.074461 6.361424 1.771351 0.000000 6.805732 2.878197 2.182340 2.812010 4.241636 4.945249 1.093990 3.462775 5.251249 3.859670 3.286391 2.450581 2.216732 3.002235 4.498864 4.954836 4.713202 1.774929 1.758753 0.000000 7.970001 2.788832 2.182128 4.228323 5.194314 6.611033 2.773999 1.095427 7.223628 3.093446 2.561022 3.065844 4.457840 4.745531 5.053294 5.330288 6.811635 2.661779 3.023668 3.815001 0.000000 8.861520 3.474730 2.176057 4.730247 5.991769 7.278728 2.742206 1.095155 7.563855 3.714815 3.757301 2.477263 4.945692 4.876900 6.134126 6.109970 7.487314 3.198644 2.465672 3.707973 1.772574 0.000000 7.911968 2.743781 2.175637 4.178515 5.142064 6.554200 3.463886 1.095177 6.858232 2.484589 3.065590 2.485726 4.750211 4.353927 5.306122 4.981108 6.989914 3.830490 3.702850 4.317047 1.772855 1.768317 0.000000 3.826703 4.218371 4.939568 2.790843 2.860242 2.176661 5.250678 6.372584 1.094060 4.471780 4.931347 4.644785 2.985283 2.198039 3.847644 3.266447 2.498428 5.740533 6.099516 4.530584 6.901441 7.028717 6.530200 0.000000 3.080293 4.494468 5.538146 3.323792 2.744009 2.179680 6.227551 6.758038 1.095811 4.352748 5.147621 5.283304 3.948453 2.866246 3.751614 2.560299 3.084522 6.648908 7.142954 5.741307 7.253554 7.555659 6.650149 1.774628 0.000000 2.917361 5.518725 6.486939 4.078240 3.480769 2.172519 6.809628 7.864353 1.096237 5.663902 6.052013 6.294101 4.268932 3.744140 4.304523 3.756761 2.536838 7.147433 7.726749 6.102372 8.288742 8.615360 7.950393 1.755742 1.766769 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1598902 0.2969840 0.2875317</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.129007"
                                 y3="-0.997099"
                                 z3="0.467079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.305259"
                                 y3="-0.624724"
                                 z3="-0.077297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.641982"
                                 y3="0.151115"
                                 z3="-0.226579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.045134"
                                 y3="0.269629"
                                 z3="-0.006948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.255594"
                                 y3="-0.577559"
                                 z3="0.02049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.515041"
                                 y3="0.278686"
                                 z3="0.221895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.94329"
                                 y3="1.04076"
                                 z3="1.003927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.808778"
                                 y3="-0.833461"
                                 z3="-0.479651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.847071"
                                 y3="1.242247"
                                 z3="-0.920213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.199486"
                                 y3="-1.31909"
                                 z3="-0.937023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.357411"
                                 y3="-1.259749"
                                 z3="0.832394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.551562"
                                 y3="0.812081"
                                 z3="-1.115875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.085452"
                                 y3="0.908443"
                                 z3="0.898177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.037533"
                                 y3="0.951702"
                                 z3="-0.880572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.184761"
                                 y3="-1.31631"
                                 z3="0.841208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.349556"
                                 y3="-1.151916"
                                 z3="-0.921645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4917"
                                 y3="0.798009"
                                 z3="1.195593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.010401"
                                 y3="0.423951"
                                 z3="1.921446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.907943"
                                 y3="1.56766"
                                 z3="0.88168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1636"
                                 y3="1.806972"
                                 z3="1.165865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.934265"
                                 y3="-1.520113"
                                 z3="0.37999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.763916"
                                 y3="-0.294376"
                                 z3="-0.621678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.627567"
                                 y3="-1.449295"
                                 z3="-1.380506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.039779"
                                 y3="1.994223"
                                 z3="-1.017719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.936318"
                                 y3="0.701912"
                                 z3="-1.878774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.791752"
                                 y3="1.778902"
                                 z3="-0.732662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.98959999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.474144 0.000000 6.902597 1.552752 0.000000 4.387796 1.546845 2.608812 0.000000 2.938019 2.563153 3.972796 1.552538 0.000000 2.071866 3.937050 5.178059 2.570399 1.536206 0.000000 7.379598 2.574107 1.548031 3.164778 4.606162 5.566481 0.000000 7.995718 2.544223 1.547530 3.950351 5.095439 6.459082 2.542199 0.000000 2.929609 4.630112 5.639273 3.185104 2.594112 1.530720 6.105014 6.985914 0.000000 5.519785 1.110163 2.178768 2.172923 2.737539 4.206388 3.518101 2.693219 4.789088 0.000000 5.504836 1.110637 2.182220 2.183017 2.819994 4.211339 2.799425 2.812896 5.197046 1.777442 0.000000 7.099921 2.167101 1.111710 2.793949 4.209140 5.267315 2.167789 2.166376 5.419277 2.530215 3.084515 0.000000 4.645277 2.188624 2.893867 1.108585 2.185621 2.759804 2.862853 4.335412 3.466649 3.093693 2.514610 3.185497 0.000000 4.793125 2.176580 2.802106 1.108377 2.196072 2.860773 3.464490 4.191639 2.899471 2.551435 3.093032 2.528873 1.779920 0.000000 2.985038 2.742652 4.235265 2.178810 1.106502 2.167304 4.756370 5.187798 3.523080 2.974349 2.542816 4.724440 2.562461 3.098775 0.000000 3.110927 2.835295 4.255982 2.191488 1.107399 2.170867 5.190779 5.187021 2.823928 2.554565 3.227375 4.371926 3.100980 2.520102 1.778154 0.000000 2.536517 4.249861 5.366166 2.856715 2.191121 1.103779 5.443784 6.720429 2.190951 4.759729 4.379719 5.547754 2.596607 3.275836 2.510781 3.096675 0.000000 7.423323 2.828816 2.196402 3.540527 4.776544 5.782741 1.107608 2.825554 6.561602 3.806370 2.598703 3.096207 3.136421 4.119195 4.668491 5.438359 5.562365 0.000000 8.446446 3.535554 2.199430 4.170831 5.657360 6.584185 1.105949 2.761962 6.998780 4.356230 3.808134 2.529999 3.878953 4.297092 5.852739 6.187840 6.453397 1.787390 0.000000 6.924451 2.862751 2.215764 2.868242 4.323049 5.011628 1.105090 3.519406 5.456872 3.888948 3.188405 2.519258 2.279849 3.072385 4.590404 5.045293 4.763476 1.789056 1.783470 0.000000 8.080685 2.814694 2.197936 4.298631 5.286992 6.697329 2.815918 1.107348 7.436913 3.042030 2.629189 3.096548 4.580366 4.783660 5.143800 5.454226 6.879820 2.647451 3.128375 3.849980 0.000000 8.986840 3.516787 2.203899 4.791962 6.060287 7.350051 2.782061 1.105926 7.770294 3.722182 3.827604 2.522497 5.064066 4.894735 6.210568 6.180607 7.559084 3.171481 2.541644 3.791124 1.787202 0.000000 7.986394 2.787721 2.205502 4.204187 5.154413 6.579153 3.514844 1.106178 7.026892 2.471681 3.175919 2.518261 4.826790 4.347766 5.302094 5.007070 7.009429 3.846145 3.781285 4.385257 1.788414 1.789119 0.000000 3.939227 4.351155 5.093313 2.888381 2.882167 2.169236 5.461421 6.518507 1.107563 4.634371 5.054914 4.742099 3.060422 2.328279 3.891823 3.222395 2.556151 6.050518 6.258200 4.740410 7.070597 7.189214 6.641404 0.000000 3.132438 4.795442 5.843848 3.546781 2.840613 2.183897 6.557025 7.057708 1.103977 4.698534 5.443772 5.541749 4.109161 3.146839 3.813066 2.621181 3.107837 7.062748 7.430581 6.041535 7.565997 7.865526 6.925356 1.793116 0.000000 3.042911 5.673310 6.655730 4.186438 3.542915 2.189022 6.994382 8.040927 1.102540 5.878076 6.180346 6.428003 4.295352 3.920403 4.342097 3.819650 2.523976 7.426269 7.869944 6.250712 8.474245 8.803991 8.117096 1.788024 1.790320 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9283102 0.2866855 0.2764977</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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 3828 NPrTT= 18180 LenC2= 3675 LenP2D= 12618.</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= 125 RedAO= T EigKep= 2.09D-03 NBF= 125</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26.</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">-327.691537148775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.769977369630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078440220854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.974383182288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204405812658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.974860822112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477639823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977258292208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002397470096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977292832939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034540731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297712146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004879207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297810130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297816328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297816976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297817032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.977297817034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-327.977297817</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.176941710469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.636986001079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.499557650850e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=32086592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67227 IEndB=       67227 NGot=  2818572288 MDV=  2787493312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2787493312 LenY=  2787477246</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=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.12475191e-01 5.49064359e-01 -1.81391709e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">35 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020644122 -0.017185442 0.004792501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214572 0.007093833 0.002010733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001743899 -0.006617740 0.003070176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503694 -0.005455794 0.000415687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272329 -0.002156108 0.002248148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019664207 0.011459915 -0.010253807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603519 0.004975069 -0.000219910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649150 0.000114847 -0.004189624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008015004 0.007235903 -0.002321822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890714 -0.004405894 -0.006164288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808383 -0.005153169 0.006088179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558752 0.005075165 -0.006957943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620627 0.005484924 0.005905202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375020 0.005771643 -0.005451162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953170 -0.004000427 0.005100223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966981 -0.002882509 -0.005464450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481479 0.001845234 0.005724501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410514 -0.004307578 0.006202642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006381829 0.002380077 0.000058250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004846520 0.005291756 0.002425546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510332 -0.004273051 0.005768899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006662853 0.002679752 -0.000405094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207359 -0.005129462 -0.005605943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006722843 0.004059904 0.000906917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711547 -0.004167736 -0.004062891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867403 0.002266891 0.000379330</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020644122</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005775898</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">-327.983831687601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843955500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012267899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843952374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843974360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843975651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843975955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983843975966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-327.983843976</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.172071358137e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.622204475417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.428455939025e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=32084452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67227 IEndB=       67227 NGot=  2818572288 MDV=  2787493312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2787493312 LenY=  2787477246</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=   7875 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="125">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="125">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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="125">15.960568 15.957276 15.960165 15.957966 15.956632 15.957911 15.957242 15.957110 1.109630 1.235959 1.053982 1.223423 1.400209 1.336612 1.378010 1.210362 1.234478 0.931009 0.928626 0.929349 1.002147 1.002152 1.051408 1.077689 1.027917 1.071132 1.146823 1.092740 1.130130 1.084748 1.139663 1.177207 1.189925 1.271333 0.727475 0.774562 1.340554 0.325202 0.333362 0.502595 1.004914 0.957196 0.840505 1.065167 0.998516 1.054974 1.045548 1.145538 0.840830 1.075581 1.161629 0.996970 1.022217 1.046518 1.006373 1.140376 1.074408 0.895057 1.331183 1.144630 1.398352 1.455979 1.459109 1.353375 1.303569 1.300573 1.593719 1.602726 1.504576 1.410478 1.429363 1.325390 1.286903 1.486173 1.455873 1.650787 1.850475 1.623893 2.105571 2.146411 1.969875 1.787713 1.344332 1.817962 2.287578 1.953699 1.758350 1.536253 1.510797 2.062392 2.029699 2.050388 3.076659 3.026204 3.122381 3.150557 2.934200 3.014216 2.955064 2.761271 2.689112 2.841779 2.581535 2.544474 2.631651 2.587111 2.604797 2.665353 2.602520 2.616866 2.662222 2.591282 2.670074 2.674681 2.751683 2.828564 3.186733 57.412067 57.413780 57.408875 57.378381 57.397939 57.393735 57.380084 57.372160</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.172071358137D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT635.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:59:08.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.019804 -0.390017 -0.025750 -0.413029 -0.310373 -0.499277 -0.731215 -0.723972 -0.669896 0.200440 0.195945 0.203199 0.215962 0.216221 0.228285 0.222855 0.293924 0.210612 0.214972 0.221856 0.210772 0.215454 0.215453 0.233904 0.238909 0.244572</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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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="125">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="125">-9.96054 -9.90479 -9.90347 -9.90063 -9.89993 -9.89336 -9.88219 -9.88156 -0.76148 -0.73385 -0.69584 -0.66475 -0.61719 -0.61282 -0.55401 -0.51800 -0.49942 -0.43126 -0.41687 -0.40283 -0.39282 -0.38024 -0.36723 -0.36286 -0.33711 -0.33376 -0.32689 -0.32010 -0.30889 -0.29839 -0.29183 -0.27902 -0.27848 -0.27122 -0.23195 -0.23106 -0.05125 0.03951 0.04530 0.05463 0.07751 0.09365 0.10108 0.10960 0.11174 0.11617 0.12399 0.13632 0.14330 0.15053 0.15573 0.15884 0.16288 0.17215 0.17780 0.18755 0.19327 0.19889 0.21012 0.21343 0.22261 0.23132 0.23573 0.25221 0.26504 0.27762 0.28837 0.29229 0.30226 0.31507 0.32757 0.33131 0.33895 0.33906 0.36607 0.37420 0.39641 0.41060 0.42035 0.43928 0.44915 0.46151 0.46654 0.47716 0.48166 0.49435 0.52027 0.52603 0.54208 0.55898 0.74257 0.76585 0.84886 0.87828 0.92540 0.95193 0.97558 0.99185 1.00010 1.03482 1.04517 1.05218 1.06860 1.07225 1.08275 1.09954 1.13101 1.13838 1.16179 1.17736 1.21827 1.22934 1.27106 1.28912 1.33646 1.47708 6.75529 22.45654 22.52123 22.58601 22.62454 22.63451 22.64962 22.67128 22.68131</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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>
                        </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="125">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="125">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="125">1.21347 0.76720 1.10902 1.19752 1.34480 0.35328 0.42844 0.56018 0.03042 0.03149 0.03867 1.17433 0.81419 0.72427 0.63026 0.85572 0.87567 0.91623 0.03932 0.13717 0.20339 1.17436 0.81418 0.72488 0.54552 0.85285 0.86595 0.88025 0.02321 0.05425 0.08918 1.17430 0.81422 0.72391 0.62624 0.85157 0.88237 0.91993 0.05513 0.14735 0.21155 1.17431 0.81418 0.72587 0.61990 0.83958 0.88512 0.93369 0.00233 0.12816 0.18700 1.17460 0.81400 0.73095 0.75208 0.75623 0.81459 0.93165 0.10728 0.13828 0.21860 1.17427 0.81434 0.72539 0.69287 0.91519 0.90301 0.88179 0.23181 0.20765 0.16771 1.17427 0.81430 0.72537 0.69558 0.88829 0.89488 0.91484 0.18198 0.18921 0.23298 1.17424 0.81435 0.72754 0.68178 0.93019 0.89606 0.88639 0.21711 0.17066 0.15601 0.51379 0.29179 0.51256 0.29442 0.51634 0.29174 0.51454 0.27867 0.51473 0.28129 0.51175 0.25988 0.51120 0.26790 0.51364 0.20359 0.50972 0.28483 0.51104 0.27568 0.51327 0.26792 0.50998 0.28297 0.51115 0.27563 0.51157 0.27494 0.50825 0.26403 0.50794 0.25330 0.50868 0.24654</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.074487 -0.370548 -0.024637 -0.406569 -0.310128 -0.438265 -0.714031 -0.711714 -0.654343 0.194417 0.193016 0.191924 0.206790 0.203983 0.228370 0.220893 0.282767 0.205446 0.213281 0.218814 0.207049 0.213212 0.213496 0.227724 0.238758 0.244780</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03188032e+00 6.40721798e-01 -2.37108768e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6228 1.6286 -0.6027</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1455</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8356 -68.7343 -67.9847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5788 2.1983 0.1844</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.9840 4.1172 4.8668 -5.5788 2.1983 0.1844</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">160.0571 26.6824 -13.9130 32.6100 28.8233 -13.5956 34.4088 7.4171 -4.4347 -2.6604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3932.5654 -427.4273 -257.4631 -128.5446 60.3513 -101.0670 10.9692 34.0532 14.1020 -682.0415 -672.7295 -111.9972 0.4339 8.6958 -40.9532</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">-327.983844</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.853E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.346E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.6794185,3.0610542,3.6183643,-4.1477201,1.6343976,0.1370666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0318803 0.6407218 -0.2371088</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.12900694"
                        y3="-0.9970993"
                        z3="0.46707873">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003202 -0.000007072 0.000002123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000405 0.000017135 -0.000004009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007959 -0.000014074 0.000005473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019539 -0.000034381 0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038792 -0.000032944 0.000014605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017754 0.000042733 -0.000008894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001916 0.000017734 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009614 -0.000000305 -0.000010976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031722 0.000012068 -0.000043531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002532 -0.000007394 0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003334 -0.000001698 0.000012522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003077 0.000005654 -0.000002277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006042 0.000016939 0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002303 0.000008436 -0.000008647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012511 0.000012670 -0.000006835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002918 0.000002357 -0.000008533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012690 0.000004399 0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003712 0.000002207 0.000007764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002652 -0.000002610 0.000003818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013412 -0.000000827 -0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001937 -0.000006101 0.000017314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003903 -0.000000759 0.000014847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003974 -0.000003682 0.000015466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014039 -0.000009877 0.000004232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008716 -0.000007740 -0.000003949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009278 -0.000012867 -0.000006486</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.30525896"
                        y3="-0.62472388"
                        z3="-0.0772965"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.64198203"
                        y3="0.15111508"
                        z3="-0.22657915"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0451342"
                        y3="0.26962877"
                        z3="-0.00694846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25559396"
                        y3="-0.57755911"
                        z3="0.02049043"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51504146"
                        y3="0.27868602"
                        z3="0.22189524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94329011"
                        y3="1.04075959"
                        z3="1.00392724"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.80877835"
                        y3="-0.83346076"
                        z3="-0.47965055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84707123"
                        y3="1.24224687"
                        z3="-0.92021284"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.19948646"
                        y3="-1.31909017"
                        z3="-0.93702346"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.35741084"
                        y3="-1.25974927"
                        z3="0.83239427"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.55156177"
                        y3="0.81208122"
                        z3="-1.11587539"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.08545205"
                        y3="0.90844253"
                        z3="0.89817673"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.03753341"
                        y3="0.95170244"
                        z3="-0.88057205"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.18476116"
                        y3="-1.31630953"
                        z3="0.84120819"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3495563"
                        y3="-1.15191609"
                        z3="-0.92164478"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.49170019"
                        y3="0.79800904"
                        z3="1.19559252"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.01040139"
                        y3="0.42395147"
                        z3="1.92144566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.90794252"
                        y3="1.56766022"
                        z3="0.88167968"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1635996"
                        y3="1.80697223"
                        z3="1.16586458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.93426465"
                        y3="-1.52011271"
                        z3="0.37998973"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.76391645"
                        y3="-0.29437634"
                        z3="-0.6216783"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.62756709"
                        y3="-1.44929539"
                        z3="-1.38050593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.03977883"
                        y3="1.9942227"
                        z3="-1.01771925"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93631824"
                        y3="0.70191188"
                        z3="-1.87877385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.79175161"
                        y3="1.77890249"
                        z3="-0.73266247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.98959999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138332</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17Br)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.12901"
                        y3="-0.9971"
                        z3="0.46708"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.30526"
                        y3="-0.62472"
                        z3="-0.0773"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.64198"
                        y3="0.15112"
                        z3="-0.22658"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.04513"
                        y3="0.26963"
                        z3="-0.00695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25559"
                        y3="-0.57756"
                        z3="0.02049"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51504"
                        y3="0.27869"
                        z3="0.2219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94329"
                        y3="1.04076"
                        z3="1.00393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.80878"
                        y3="-0.83346"
                        z3="-0.47965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84707"
                        y3="1.24225"
                        z3="-0.92021"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.19949"
                        y3="-1.31909"
                        z3="-0.93702"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.35741"
                        y3="-1.25975"
                        z3="0.83239"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.55156"
                        y3="0.81208"
                        z3="-1.11587"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.08545"
                        y3="0.90844"
                        z3="0.89818"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.03753"
                        y3="0.9517"
                        z3="-0.88057"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.18476"
                        y3="-1.31631"
                        z3="0.84121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.34956"
                        y3="-1.15192"
                        z3="-0.92165"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4917"
                        y3="0.79801"
                        z3="1.19559"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0104"
                        y3="0.42395"
                        z3="1.92145"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.90794"
                        y3="1.56766"
                        z3="0.88168"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1636"
                        y3="1.80697"
                        z3="1.16587"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.93427"
                        y3="-1.52011"
                        z3="0.37999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.76392"
                        y3="-0.29438"
                        z3="-0.62168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.62757"
                        y3="-1.4493"
                        z3="-1.38051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.03978"
                        y3="1.99422"
                        z3="-1.01772"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93632"
                        y3="0.70191"
                        z3="-1.87877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.79175"
                        y3="1.7789"
                        z3="-0.73266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.98959999999994</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/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/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-18153.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=000138332-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">000138332</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000178 0.000054 0.025969 0.010387</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.532200e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">434.1679058515</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">279</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.129007"
                                 y3="-0.997099"
                                 z3="0.467079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.305259"
                                 y3="-0.624724"
                                 z3="-0.077297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.641982"
                                 y3="0.151115"
                                 z3="-0.226579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.045134"
                                 y3="0.269629"
                                 z3="-0.006948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.255594"
                                 y3="-0.577559"
                                 z3="0.02049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.515041"
                                 y3="0.278686"
                                 z3="0.221895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.94329"
                                 y3="1.04076"
                                 z3="1.003927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.808778"
                                 y3="-0.833461"
                                 z3="-0.479651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.847071"
                                 y3="1.242247"
                                 z3="-0.920213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.199486"
                                 y3="-1.31909"
                                 z3="-0.937023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.357411"
                                 y3="-1.259749"
                                 z3="0.832394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.551562"
                                 y3="0.812081"
                                 z3="-1.115875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.085452"
                                 y3="0.908443"
                                 z3="0.898177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.037533"
                                 y3="0.951702"
                                 z3="-0.880572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.184761"
                                 y3="-1.31631"
                                 z3="0.841208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.349556"
                                 y3="-1.151916"
                                 z3="-0.921645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4917"
                                 y3="0.798009"
                                 z3="1.195593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.010401"
                                 y3="0.423951"
                                 z3="1.921446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.907943"
                                 y3="1.56766"
                                 z3="0.88168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1636"
                                 y3="1.806972"
                                 z3="1.165865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.934265"
                                 y3="-1.520113"
                                 z3="0.37999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.763916"
                                 y3="-0.294376"
                                 z3="-0.621678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.627567"
                                 y3="-1.449295"
                                 z3="-1.380506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.039779"
                                 y3="1.994223"
                                 z3="-1.017719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.936318"
                                 y3="0.701912"
                                 z3="-1.878774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.791752"
                                 y3="1.778902"
                                 z3="-0.732662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.98959999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.474144 0.000000 6.902597 1.552752 0.000000 4.387796 1.546846 2.608813 0.000000 2.938019 2.563153 3.972796 1.552538 0.000000 2.071866 3.937049 5.178058 2.570398 1.536205 0.000000 7.379598 2.574107 1.548031 3.164778 4.606162 5.566481 0.000000 7.995718 2.544222 1.547530 3.950351 5.095438 6.459081 2.542199 0.000000 2.929609 4.630112 5.639273 3.185104 2.594112 1.530720 6.105014 6.985913 0.000000 5.519784 1.110163 2.178768 2.172923 2.737539 4.206387 3.518101 2.693219 4.789087 0.000000 5.504836 1.110637 2.182220 2.183017 2.819994 4.211339 2.799424 2.812896 5.197046 1.777441 0.000000 7.099921 2.167100 1.111710 2.793950 4.209140 5.267315 2.167788 2.166375 5.419277 2.530215 3.084514 0.000000 4.645277 2.188625 2.893867 1.108585 2.185621 2.759803 2.862853 4.335412 3.466649 3.093693 2.514610 3.185497 0.000000 4.793125 2.176580 2.802107 1.108377 2.196071 2.860772 3.464490 4.191639 2.899470 2.551434 3.093032 2.528874 1.779920 0.000000 2.985038 2.742652 4.235265 2.178810 1.106503 2.167304 4.756371 5.187798 3.523080 2.974348 2.542816 4.724440 2.562462 3.098775 0.000000 3.110928 2.835295 4.255982 2.191488 1.107399 2.170866 5.190779 5.187021 2.823928 2.554564 3.227375 4.371925 3.100980 2.520102 1.778155 0.000000 2.536517 4.249861 5.366166 2.856714 2.191121 1.103779 5.443784 6.720429 2.190952 4.759728 4.379719 5.547754 2.596606 3.275836 2.510781 3.096675 0.000000 7.423322 2.828816 2.196402 3.540526 4.776544 5.782740 1.107609 2.825554 6.561601 3.806370 2.598703 3.096207 3.136421 4.119195 4.668491 5.438359 5.562364 0.000000 8.446446 3.535555 2.199431 4.170832 5.657360 6.584185 1.105949 2.761963 6.998780 4.356231 3.808134 2.529999 3.878953 4.297093 5.852739 6.187841 6.453397 1.787391 0.000000 6.924451 2.862752 2.215764 2.868242 4.323050 5.011628 1.105089 3.519406 5.456873 3.888948 3.188404 2.519258 2.279849 3.072385 4.590405 5.045293 4.763476 1.789056 1.783470 0.000000 8.080686 2.814695 2.197936 4.298632 5.286992 6.697329 2.815919 1.107348 7.436913 3.042031 2.629189 3.096548 4.580367 4.783660 5.143801 5.454227 6.879820 2.647451 3.128375 3.849980 0.000000 8.986840 3.516787 2.203899 4.791962 6.060287 7.350050 2.782060 1.105926 7.770293 3.722182 3.827603 2.522496 5.064065 4.894735 6.210567 6.180606 7.559083 3.171480 2.541644 3.791123 1.787202 0.000000 7.986394 2.787720 2.205502 4.204187 5.154413 6.579152 3.514844 1.106178 7.026892 2.471681 3.175919 2.518261 4.826790 4.347765 5.302094 5.007069 7.009429 3.846145 3.781285 4.385257 1.788414 1.789119 0.000000 3.939227 4.351156 5.093313 2.888381 2.882167 2.169236 5.461421 6.518507 1.107563 4.634371 5.054914 4.742099 3.060422 2.328279 3.891824 3.222395 2.556152 6.050518 6.258200 4.740411 7.070598 7.189214 6.641404 0.000000 3.132439 4.795441 5.843848 3.546781 2.840613 2.183897 6.557025 7.057708 1.103977 4.698534 5.443772 5.541749 4.109161 3.146838 3.813066 2.621181 3.107837 7.062747 7.430581 6.041535 7.565998 7.865525 6.925356 1.793116 0.000000 3.042910 5.673310 6.655730 4.186438 3.542915 2.189022 6.994382 8.040927 1.102541 5.878076 6.180346 6.428003 4.295352 3.920403 4.342097 3.819651 2.523976 7.426269 7.869944 6.250713 8.474245 8.803991 8.117096 1.788024 1.790321 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17Br</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.126426"
                                 y3="-0.481449"
                                 z3="0.149505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.334395"
                                 y3="-0.558685"
                                 z3="-0.224301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.74306"
                                 y3="0.094208"
                                 z3="-0.203529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.163049"
                                 y3="0.428462"
                                 z3="-0.009306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.212298"
                                 y3="-0.275334"
                                 z3="-0.162484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.391176"
                                 y3="0.650334"
                                 z3="0.174133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.084033"
                                 y3="0.707345"
                                 z3="1.176399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.819406"
                                 y3="-0.938188"
                                 z3="-0.616427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.590114"
                                 y3="1.836055"
                                 z3="-0.773281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.193471"
                                 y3="-1.068686"
                                 z3="-1.200262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.294184"
                                 y3="-1.352438"
                                 z3="0.551492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.746944"
                                 y3="0.913383"
                                 z3="-0.955085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.231995"
                                 y3="0.882302"
                                 z3="0.99977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.250779"
                                 y3="1.257132"
                                 z3="-0.740134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.240639"
                                 y3="-1.155979"
                                 z3="0.506852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.327205"
                                 y3="-0.653982"
                                 z3="-1.196774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.352853"
                                 y3="0.976392"
                                 z3="1.227958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.060157"
                                 y3="-0.071529"
                                 z3="1.963535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.097985"
                                 y3="1.148928"
                                 z3="1.170968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.375303"
                                 y3="1.504431"
                                 z3="1.465495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.849015"
                                 y3="-1.78051"
                                 z3="0.101792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.825741"
                                 y3="-0.480098"
                                 z3="-0.639171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.612318"
                                 y3="-1.356302"
                                 z3="-1.619384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.712246"
                                 y3="2.508845"
                                 z3="-0.715009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.696529"
                                 y3="1.493231"
                                 z3="-1.817271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.485653"
                                 y3="2.420404"
                                 z3="-0.504685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.98959999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Br/c1-7(2)5-4-6-8(3)9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,4,2,5,3,6,1/E:(1,2)/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s5;s3;s3;s6;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9283100 0.2866855 0.2764977</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= 3828 NPrTT= 18180 LenC2= 3675 LenP2D= 12618.</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= 125 RedAO= T EigKep= 2.09D-03 NBF= 125</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26.</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">-327.719815429031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.789255608788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069440179758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.979679917667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190424308878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.980299858076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619940409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983760619904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003460761828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983832231234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071611330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837717136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005485902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837959577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837968794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837969811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837969914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.983837969919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-327.983837970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.172071240814e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.622204472431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.428456045281e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=32084414.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67189 IEndB=       67189 NGot=   402653184 MDV=   371574246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   371574246 LenY=   371558180</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=   7875 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652795 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=32084489.</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= 7875 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 0 Test12= 3.96D-15 1.23D-09 XBig12= 1.32D+02 5.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 80 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 3.96D-15 1.23D-09 XBig12= 1.72D+01 1.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 3.96D-15 1.23D-09 XBig12= 5.09D-02 2.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 3.96D-15 1.23D-09 XBig12= 7.73D-06 3.61D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 3.96D-15 1.23D-09 XBig12= 2.17D-10 1.49D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.96D-15 1.23D-09 XBig12= 3.63D-15 6.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 345 with 81 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 104.58 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">138.924 9.594 93.963 -1.230 -0.147 80.853</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.029 28.323 153.344 -1.977 -1.966 132.043</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">PT716.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T16:02:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.96054 -9.90479 -9.90347 -9.90063 -9.89993 -9.89335 -9.88219 -9.88157 -0.76148 -0.73385 -0.69584 -0.66476 -0.61719 -0.61282 -0.55401 -0.51800 -0.49942 -0.43126 -0.41686 -0.40283 -0.39282 -0.38024 -0.36722 -0.36286 -0.33711 -0.33376 -0.32689 -0.32010 -0.30889 -0.29839 -0.29183 -0.27902 -0.27848 -0.27122 -0.23195 -0.23106</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.05125 0.03951 0.04529 0.05464 0.07751 0.09365 0.10108 0.10960 0.11174 0.11617 0.12400 0.13632 0.14331 0.15053 0.15573 0.15885 0.16287 0.17215 0.17780 0.18755 0.19327 0.19890 0.21012 0.21343 0.22261 0.23132 0.23573 0.25221 0.26504 0.27762 0.28837 0.29229 0.30226 0.31508 0.32757 0.33132 0.33895 0.33906 0.36608 0.37420 0.39641 0.41060 0.42035 0.43929 0.44915 0.46149 0.46651 0.47715 0.48164 0.49434 0.52027 0.52602 0.54207 0.55898 0.74256 0.76582 0.84885 0.87829 0.92539 0.95193 0.97558 0.99185 1.00009 1.03483 1.04517 1.05218 1.06860 1.07225 1.08275 1.09954 1.13101 1.13838 1.16179 1.17736 1.21827 1.22934 1.27106 1.28912 1.33646 1.47709 6.75531 22.45654 22.52123 22.58601 22.62454 22.63451 22.64962 22.67128 22.68131</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.074484 -0.370212 -0.024776 -0.406701 -0.309973 -0.438352 -0.714077 -0.711756 -0.654347 0.194357 0.192943 0.191924 0.206789 0.203985 0.228357 0.220858 0.282783 0.205470 0.213296 0.218825 0.207076 0.213243 0.213506 0.227731 0.238754 0.244784</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Br C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.074484 0.017088 0.167149 0.004072 0.139241 -0.155569 -0.076487 -0.077932 0.056921</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.09562100e+00 5.67298006e-01 -9.59677367e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38923581e+02 9.59399806e+00 9.39629077e+01 -1.23003320e+00 -1.47395266e-01 8.08528887e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.6825 -3.8013 -0.0003 0.0001 0.0004 3.2071 27.2395 45.2205 72.8544</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">26.5999 44.7984 72.8459 110.0567 124.0109 161.9537 206.2183 223.2568 228.6184 247.9245 280.5229 320.7812 370.1047 404.7883 441.3256 446.9093 585.8182 737.8842 807.1761 825.1801 889.3351 911.2422 934.3395 949.4314 963.9001 996.7689 1015.9846 1034.5265 1061.9600 1116.3671 1143.7958 1153.7600 1176.2271 1185.2755 1217.6762 1248.3377 1268.8492 1291.7362 1300.6279 1327.6667 1332.0400 1339.6807 1347.4559 1375.7448 1391.2178 1393.0074 1455.0203 1458.6265 1461.6914 1468.2391 1472.3017 1474.6427 1480.6589 1482.4438 1489.3596 2948.3650 2954.8952 2965.8859 2969.3786 2970.5136 2980.3671 2991.8257 3001.1301 3028.3060 3047.6630 3058.2300 3064.5074 3066.6187 3068.0788 3071.6831 3075.8209 3106.3916</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.7826 3.1903 3.9493 1.7518 2.2143 4.9982 1.1388 1.6416 1.2462 1.2761 2.8535 2.7791 2.2443 2.1327 2.6431 2.3182 3.2917 1.1362 2.3349 1.4584 2.2012 1.1927 1.7133 1.3362 1.4427 1.5321 3.0112 1.4183 2.4284 1.8992 2.3612 1.7475 1.7456 1.6290 1.4457 1.2635 1.2454 1.0969 1.3031 1.4184 1.3870 1.4483 1.5119 1.2183 1.2208 1.2150 1.0636 1.0733 1.0504 1.0450 1.0582 1.0619 1.0876 1.0591 1.0512 1.0709 1.0701 1.0359 1.0523 1.0420 1.0388 1.0599 1.0993 1.1022 1.0930 1.0994 1.0993 1.0995 1.0994 1.0987 1.0944 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0012 0.0038 0.0123 0.0125 0.0201 0.0772 0.0285 0.0482 0.0384 0.0462 0.1323 0.1685 0.1811 0.2059 0.3033 0.2728 0.6656 0.3645 0.8963 0.5851 1.0257 0.5835 0.8812 0.7096 0.7898 0.8968 1.8313 0.8944 1.6135 1.3946 1.8200 1.3706 1.4229 1.3483 1.2629 1.1601 1.1814 1.0784 1.2988 1.4731 1.4500 1.5315 1.6173 1.3585 1.3922 1.3891 1.3267 1.3454 1.3223 1.3273 1.3514 1.3605 1.4048 1.3713 1.3739 5.4848 5.5050 5.3690 5.4665 5.4172 5.4365 5.5895 5.8338 5.9553 5.9814 6.0580 6.0827 6.0919 6.0975 6.1079 6.1000 6.2567</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3768 0.2156 0.6675 0.0104 0.1373 1.3892 0.1437 0.2032 0.8088 0.3617 5.1491 1.1165 1.2862 0.5116 7.0089 2.1688 27.7100 6.5655 1.0218 0.8444 9.4541 3.9185 10.3696 1.5087 1.0970 13.1973 5.1192 1.6672 6.1056 2.8416 6.4888 51.2923 7.9380 6.5813 10.2733 23.8131 7.3619 0.5901 12.2888 3.5428 1.8317 3.2224 1.0354 20.5371 32.1049 6.4879 0.7347 2.7995 8.0303 2.6849 3.1017 5.8209 12.7735 7.4227 27.1755 7.3969 24.6654 35.0837 33.9123 29.2992 23.3349 27.4446 5.7771 27.1558 14.3697 9.4272 4.4643 113.4500 46.4851 73.7636 35.0128 28.2084</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">35 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</array>
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   </module>
</module>
