<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.6114"
                        y3="-1.60333"
                        z3="0.47071"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.47602"
                        y3="-0.18833"
                        z3="0.01603"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.58114"
                        y3="0.75231"
                        z3="-0.29713"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8743"
                        y3="-1.56944"
                        z3="0.38864"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13894"
                        y3="0.19875"
                        z3="-0.05311"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.02356"
                        y3="1.53346"
                        z3="0.94068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.92714"
                        y3="-2.49133"
                        z3="-0.82979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.89926"
                        y3="-0.74009"
                        z3="0.19811"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21835"
                        y3="1.53855"
                        z3="-0.37288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21786"
                        y3="-0.31566"
                        z3="0.12476"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55499"
                        y3="1.91134"
                        z3="-0.43648"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58297"
                        y3="0.99068"
                        z3="-0.18779"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.43715"
                        y3="0.17654"
                        z3="-0.7163"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.2593"
                        y3="1.45553"
                        z3="-1.10079"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.86752"
                        y3="-1.53452"
                        z3="0.89053"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16006"
                        y3="-1.97289"
                        z3="1.14507"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.19038"
                        y3="2.09822"
                        z3="1.38008"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40353"
                        y3="0.87105"
                        z3="1.7271"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8165"
                        y3="2.24809"
                        z3="0.69533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.95851"
                        y3="-2.53196"
                        z3="-1.34679"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.66441"
                        y3="-2.15406"
                        z3="-1.5670"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.18931"
                        y3="-3.5148"
                        z3="-0.54012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.66351"
                        y3="-1.77308"
                        z3="0.44275"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.55202"
                        y3="2.27919"
                        z3="-0.56782"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.8145"
                        y3="2.94202"
                        z3="-0.68342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.62363"
                        y3="1.29606"
                        z3="-0.23967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C10H14BrN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.01769999999988</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/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/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-22701.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=000263036.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263036</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 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 2 0 0 0 0 0 0 0 0 0 0 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 23 11 24 12 12 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9287 1.4846 1.4849 1.3937 1.5291 1.1135 1.1153 1.5288 1.1134 1.1158 1.4221 1.423 1.0983 1.0962 1.0953 1.0987 1.0958 1.0955 1.3872 1.0874 1.3891 1.0863 1.3919 1.4022 1.0912 1.0858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 1 1 8 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 8 12 12 12 25 25 11 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">116.2681 121.8502 121.8765 111.6104 108.9064 109.6741 110.2701 110.1629 106.0567 111.7247 108.8578 109.5556 110.3245 110.1433 106.0675 120.5488 120.8982 118.5529 111.5344 111.8603 111.1892 106.6592 107.6569 107.7006 111.5214 111.952 111.1556 106.7362 107.5088 107.7229 118.8568 120.5707 120.5725 120.3017 120.2786 119.4197 118.2332 118.5118 123.2549 121.4059 119.5181 119.076 117.6276 121.7412 120.6312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 1 1 8 8 9 9 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">6 13 14 6 13 14 7 15 16 7 15 16 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-92.1595 29.8167 145.4713 88.6591 -149.3647 -33.7101 -91.6786 30.4074 145.9826 87.5025 -150.4114 -34.8362 177.3441 -2.7867 -1.7915 178.0778 -57.9854 61.3802 -178.1637 -179.1722 -59.8066 60.6495 64.1028 -176.5317 -56.0755 -58.1586 61.3586 -178.1172 -179.3982 -59.881 60.6432 63.8428 -176.64 -56.1157 179.7555 -0.2909 -0.1168 179.8368 -179.9035 -0.0038 -0.0317 179.868 -179.9321 0.1766 0.1143 -179.777 0.1313 -179.9627 -179.7692 0.1367 -179.9707 0.0333 -0.0798 179.9242 -0.0773 179.9187 -179.9837 0.0123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</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= 4950 NPrTT= 24369 LenC2= 4780 LenP2D= 16531.</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= 149 RedAO= T EigKep= 6.27D-04 NBF= 149</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149</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 5 out of a maximum of 139</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">0.00379 0.00383 0.00571 0.00837 0.00877 0.01787 0.01864 0.01968 0.02027 0.02111 0.02121 0.02162 0.02185 0.02226 0.02743 0.03932 0.04386 0.05351 0.05379 0.05486 0.05536 0.05559 0.05596 0.08861 0.09591 0.12622 0.12981 0.14340 0.15968 0.15998 0.16000 0.16000 0.16000 0.16000 0.16019 0.16051 0.16133 0.17301 0.21347 0.21935 0.22016 0.23115 0.23924 0.24957 0.24996 0.25010 0.27141 0.29253 0.29521 0.32005 0.32186 0.32238 0.32465 0.33661 0.33841 0.33947 0.34051 0.34112 0.34148 0.34196 0.34368 0.34683 0.35172 0.35305 0.35494 0.40651 0.40923 0.44095 0.45367 0.46791 0.48540 0.52179</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.44764854D-07.</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">0.00160404 0.00000153 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.73270 2.79010 2.78960 2.64535 2.92448 2.09092 2.09031 2.92478 2.09079 2.09042 2.71093 2.70936 2.08586 2.08843 2.09029 2.08593 2.08838 2.09005 2.65201 2.06235 2.65869 2.06547 2.66041 2.67516 2.07111 2.06377 2.03965 2.11989 2.12364 1.98504 1.88036 1.91110 1.90779 1.92425 1.84993 1.98533 1.88022 1.91192 1.90657 1.92508 1.84923 2.11076 2.12402 2.04840 1.93972 1.93358 1.92935 1.88123 1.89176 1.88641 1.94147 1.93246 1.92924 1.88137 1.89037 1.88712 2.09051 2.11326 2.07931 2.11015 2.10320 2.06974 2.05661 2.07260 2.15393 2.12791 2.07837 2.07686 2.03542 2.12369 2.12408 -1.63171 0.48578 2.49015 1.51190 -2.65381 -0.64944 -1.63413 0.48189 2.48579 1.50545 -2.66171 -0.65782 3.04491 -0.09595 -0.09458 3.04774 -1.04506 1.04594 3.13666 3.13601 -1.05617 1.03455 1.10912 -3.08306 -0.99234 -1.04980 1.04180 3.13261 3.13214 -1.05945 1.03135 1.10633 -3.08525 -0.99445 3.13590 -0.02141 -0.00639 3.11949 3.13873 -0.01876 -0.00216 3.12354 3.14092 0.00998 0.01474 -3.11620 0.00783 3.13909 -3.11817 0.01309 -3.13526 0.00825 -0.00441 3.13910 -0.00455 3.13512 -3.13582 0.00386</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00010 -0.00003 -0.00001 0.00009 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00006 -0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00013 -0.00003 0.00003 -0.00001 0.00004 0.00008 -0.00002 -0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00001 0.00004 0.00004 -0.00004 -0.00002 -0.00005 0.00002 0.00005 0.00003 -0.00004 -0.00002 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00010 0.00001 -0.00011 -0.00003 -0.00001 0.00004 0.00008 -0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00007 0.00002 0.00003 -0.00017 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00000 -0.00008 -0.00004 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00007 0.00001 0.00005 0.00003 0.00001 0.00001 0.00002 0.00016 -0.00010 -0.00006 -0.00008 0.00004 -0.00001 0.00014 -0.00008 0.00001 -0.00006 0.00002 -0.00001 0.00013 -0.00007 0.00000 -0.00006 -0.00005 0.00011 -0.00007 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00007 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00005 -0.00002 0.00007 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00060 -0.00045 -0.00042 -0.00050 -0.00035 -0.00033 -0.00045 -0.00031 -0.00031 -0.00054 -0.00040 -0.00040 -0.00049 -0.00049 -0.00039 -0.00040 -0.00001 0.00002 0.00003 -0.00010 -0.00008 -0.00007 -0.00014 -0.00012 -0.00011 -0.00001 0.00002 0.00003 -0.00008 -0.00006 -0.00004 -0.00011 -0.00009 -0.00008 0.00000 -0.00004 0.00000 -0.00004 0.00001 -0.00006 0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00006 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">0.00059 -0.00006 0.00001 0.00035 0.00000 0.00007 -0.00008 0.00002 0.00004 0.00000 0.00020 -0.00009 -0.00006 -0.00014 -0.00007 -0.00008 -0.00016 -0.00006 0.00026 -0.00017 0.00003 -0.00010 0.00004 0.00014 -0.00006 -0.00007 -0.00029 0.00025 0.00004 0.00005 0.00020 0.00009 0.00023 -0.00034 -0.00024 -0.00004 0.00027 0.00023 0.00009 -0.00034 -0.00022 0.00008 -0.00024 0.00016 0.00013 -0.00006 0.00027 -0.00026 -0.00017 0.00007 0.00005 -0.00009 0.00034 -0.00029 -0.00015 0.00012 0.00008 -0.00034 0.00025 -0.00008 -0.00009 0.00017 0.00044 0.00001 -0.00045 -0.00014 -0.00008 0.00022 0.00042 -0.00015 -0.00028 -0.00089 -0.00042 -0.00055 -0.00239 -0.00192 -0.00205 -0.00185 -0.00156 -0.00156 -0.00035 -0.00007 -0.00006 0.00155 0.00153 -0.00001 -0.00003 0.00005 -0.00023 -0.00001 -0.00040 -0.00069 -0.00046 -0.00006 -0.00034 -0.00011 0.00013 -0.00026 0.00006 -0.00026 -0.00065 -0.00033 0.00015 -0.00024 0.00008 0.00010 0.00002 0.00012 0.00003 0.00017 0.00019 0.00015 0.00018 -0.00016 -0.00031 -0.00007 -0.00022 -0.00025 -0.00003 -0.00028 -0.00005 0.00006 -0.00010 0.00021 0.00005 0.00007 0.00023 -0.00015 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00052 -0.00004 0.00004 0.00018 -0.00005 0.00006 -0.00008 -0.00004 0.00003 0.00000 0.00012 -0.00013 -0.00002 -0.00010 -0.00005 -0.00004 -0.00013 -0.00004 0.00025 -0.00010 0.00004 -0.00005 0.00007 0.00016 -0.00005 -0.00005 -0.00013 0.00015 -0.00002 -0.00003 0.00024 0.00008 0.00037 -0.00042 -0.00023 -0.00010 0.00029 0.00023 0.00022 -0.00041 -0.00023 0.00002 -0.00029 0.00026 0.00006 -0.00004 0.00027 -0.00022 -0.00016 0.00007 -0.00001 -0.00006 0.00033 -0.00025 -0.00015 0.00012 0.00002 -0.00033 0.00031 -0.00013 -0.00011 0.00024 0.00041 0.00002 -0.00043 -0.00014 -0.00007 0.00021 0.00042 -0.00013 -0.00028 -0.00149 -0.00087 -0.00098 -0.00289 -0.00227 -0.00238 -0.00229 -0.00187 -0.00186 -0.00089 -0.00047 -0.00046 0.00106 0.00104 -0.00041 -0.00043 0.00005 -0.00022 0.00002 -0.00051 -0.00077 -0.00053 -0.00020 -0.00046 -0.00022 0.00012 -0.00024 0.00009 -0.00034 -0.00070 -0.00037 0.00003 -0.00032 0.00000 0.00010 -0.00003 0.00012 -0.00001 0.00018 0.00013 0.00016 0.00011 -0.00018 -0.00032 -0.00005 -0.00019 -0.00026 -0.00007 -0.00021 -0.00002 0.00008 -0.00008 0.00022 0.00006 0.00007 0.00023 -0.00012 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.73322 2.79007 2.78964 2.64553 2.92443 2.09098 2.09023 2.92474 2.09083 2.09041 2.71105 2.70922 2.08585 2.08833 2.09024 2.08589 2.08826 2.09000 2.65226 2.06225 2.65873 2.06542 2.66048 2.67531 2.07106 2.06373 2.03953 2.12004 2.12362 1.98501 1.88060 1.91118 1.90816 1.92383 1.84969 1.98523 1.88051 1.91215 1.90679 1.92468 1.84900 2.11078 2.12373 2.04867 1.93977 1.93354 1.92963 1.88101 1.89160 1.88648 1.94146 1.93240 1.92957 1.88112 1.89022 1.88724 2.09053 2.11292 2.07962 2.11002 2.10308 2.06998 2.05702 2.07262 2.15350 2.12777 2.07830 2.07707 2.03583 2.12356 2.12379 -1.63320 0.48490 2.48917 1.50900 -2.65608 -0.65181 -1.63642 0.48002 2.48393 1.50456 -2.66218 -0.65828 3.04597 -0.09492 -0.09499 3.04732 -1.04502 1.04573 3.13669 3.13550 -1.05694 1.03402 1.10892 -3.08352 -0.99256 -1.04967 1.04157 3.13270 3.13179 -1.06015 1.03098 1.10637 -3.08558 -0.99445 3.13600 -0.02143 -0.00627 3.11948 3.13890 -0.01863 -0.00200 3.12365 3.14073 0.00966 0.01468 -3.11639 0.00757 3.13902 -3.11838 0.01307 -3.13518 0.00817 -0.00419 3.13916 -0.00448 3.13536 -3.13594 0.00390</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">0.000127 0.000034 0.006432 0.001604</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.541235e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 23 11 24 12 12 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9753 1.4765 1.4762 1.3999 1.5476 1.1065 1.1061 1.5477 1.1064 1.1062 1.4346 1.4337 1.1038 1.1052 1.1061 1.1038 1.1051 1.106 1.4034 1.0913 1.4069 1.093 1.4078 1.4156 1.096 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 3 3 3 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 1 1 8 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 8 12 12 12 25 25 11 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">116.8636 121.4608 121.6755 113.7345 107.7366 109.4978 109.3082 110.2514 105.9931 113.7512 107.7285 109.5451 109.2382 110.2991 105.9531 120.9378 121.6974 117.3649 111.1376 110.7859 110.5439 107.7867 108.3901 108.0835 111.2382 110.7218 110.5373 107.7947 108.3101 108.124 119.7773 121.0807 119.1359 120.9024 120.5042 118.5872 117.835 118.7512 123.4111 121.9205 119.0817 118.9952 116.6208 121.6785 121.7006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 23 23 5 5 24 24 1 1 8 8 9 9 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 13 14 6 13 14 7 15 16 7 15 16 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-93.4898 27.8329 142.675 86.6253 -152.052 -37.2099 -93.6286 27.6104 142.4253 86.2561 -152.505 -37.6901 174.4604 -5.4978 -5.4189 174.6229 -59.8778 59.9282 179.7175 179.6799 -60.5141 59.2753 63.5479 -176.6461 -56.8568 -60.1489 59.691 179.4851 179.4582 -60.7019 59.0922 63.3882 -176.772 -56.9779 179.6741 -1.2266 -0.366 178.7333 179.8357 -1.0747 -0.1239 178.9657 179.9613 0.5719 0.8445 -178.545 0.4487 179.8566 -178.658 0.7499 -179.637 0.4728 -0.2529 179.8569 -0.2608 179.6294 -179.6692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.611404"
                                 y3="-1.603331"
                                 z3="0.470708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.476019"
                                 y3="-0.188328"
                                 z3="0.016034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.581136"
                                 y3="0.75231"
                                 z3="-0.297125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.874296"
                                 y3="-1.569438"
                                 z3="0.388643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.138936"
                                 y3="0.198745"
                                 z3="-0.05311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.023563"
                                 y3="1.533455"
                                 z3="0.940684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.927138"
                                 y3="-2.49133"
                                 z3="-0.829788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.899259"
                                 y3="-0.74009"
                                 z3="0.19811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.218349"
                                 y3="1.53855"
                                 z3="-0.372884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.217859"
                                 y3="-0.315657"
                                 z3="0.124755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.554993"
                                 y3="1.911343"
                                 z3="-0.436477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.58297"
                                 y3="0.990682"
                                 z3="-0.187791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.437153"
                                 y3="0.176541"
                                 z3="-0.716304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.259296"
                                 y3="1.455532"
                                 z3="-1.100785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.867518"
                                 y3="-1.534523"
                                 z3="0.890525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.160061"
                                 y3="-1.972891"
                                 z3="1.145072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.19038"
                                 y3="2.098218"
                                 z3="1.38008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.403526"
                                 y3="0.871053"
                                 z3="1.727096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.8165"
                                 y3="2.248093"
                                 z3="0.695329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.958512"
                                 y3="-2.531962"
                                 z3="-1.346789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.664413"
                                 y3="-2.154057"
                                 z3="-1.567001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.189311"
                                 y3="-3.514798"
                                 z3="-0.540123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.663514"
                                 y3="-1.77308"
                                 z3="0.442747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.552024"
                                 y3="2.279188"
                                 z3="-0.567819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.8145"
                                 y3="2.942018"
                                 z3="-0.683421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.623633"
                                 y3="1.296059"
                                 z3="-0.239667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H14BrN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.01769999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.300079 0.000000 6.669795 1.484639 0.000000 5.486418 1.484900 2.521986 0.000000 4.193675 1.393699 2.516012 2.516563 0.000000 7.354121 2.492871 1.529085 3.354625 3.330188 0.000000 5.758062 2.494542 3.351514 1.528807 3.322258 4.531624 0.000000 2.859235 2.445310 3.819118 2.901160 1.422101 4.594448 3.480221 0.000000 4.700626 2.450357 2.908785 3.823438 1.423020 3.497925 4.588225 2.445787 0.000000 1.928667 3.697671 4.934459 4.288046 2.418828 5.617603 4.777626 1.387166 2.771961 0.000000 4.171899 3.714891 4.297713 4.955470 2.439131 4.796097 5.627029 2.804066 1.389113 2.390377 0.000000 2.867089 4.231666 5.170761 5.172399 2.837970 5.744673 5.733903 2.445276 2.434307 1.391946 1.402212 0.000000 7.366077 2.124969 1.113547 2.590728 3.364306 2.181257 3.067664 4.525576 3.916082 5.738362 5.292387 6.097871 0.000000 6.803775 2.136137 1.115335 3.393680 2.678257 2.181232 3.970074 4.060093 2.583691 4.968297 3.898444 4.949463 1.780728 0.000000 6.492874 2.124440 2.592708 1.113371 3.367466 3.072353 2.181575 3.911416 4.534595 5.285177 5.761383 6.103052 2.415393 3.643580 0.000000 4.833034 2.135233 3.395012 1.115836 2.682227 3.976038 2.181114 2.580181 4.066254 3.898437 4.996007 4.956770 3.642791 4.243380 1.781115 0.000000 6.941838 2.756669 2.185675 3.812421 3.141728 1.098280 5.100663 4.358774 3.031186 5.180271 4.166848 5.144874 3.105175 2.563686 3.727598 4.206033 0.000000 7.543894 2.786630 2.188126 3.175846 3.778714 1.096172 4.474706 4.842266 4.239510 5.964541 5.509098 6.286433 2.540410 3.106089 2.602682 3.668774 1.760136 0.000000 8.370047 3.446076 2.179095 4.294154 4.276034 1.095288 5.325204 5.604895 4.233738 6.581174 5.499757 6.581352 2.535338 2.505806 3.904722 5.007559 1.770766 1.769556 0.000000 5.004976 2.760022 3.810662 2.185598 3.130826 5.101430 1.098716 3.008128 4.347708 4.143282 5.185493 5.127806 3.725206 4.201508 3.105602 2.561748 5.512883 5.196862 5.931886 0.000000 6.621287 2.789690 3.172773 2.188746 3.769029 4.473837 1.095815 4.220744 4.834416 5.484372 5.967323 6.271095 2.598557 3.662050 2.542540 3.106644 5.195367 4.533062 5.081768 1.761080 0.000000 6.190620 3.447245 4.291944 2.178593 4.269850 5.326690 1.095503 4.217020 5.600100 5.486321 6.593448 6.572530 3.900530 5.002341 2.535391 2.505337 5.932380 5.084318 6.114327 1.769617 1.769694 0.000000 2.952906 2.696502 4.177650 2.546542 2.185839 4.977515 2.974341 1.087424 3.439523 2.154342 3.891368 3.423488 4.686138 4.620524 3.567296 1.964335 4.900026 5.018148 6.025293 2.531661 3.906319 3.483996 0.000000 5.786763 2.698756 2.553806 4.180328 2.182615 2.990017 4.971661 3.436409 1.086287 3.858125 2.142914 3.410697 3.573114 1.969071 4.693897 4.624271 2.551719 3.921803 3.500473 4.890725 5.011408 6.020943 4.349673 0.000000 5.022059 4.595195 4.926019 5.925350 3.426186 5.294206 6.598678 3.895213 2.147988 3.380576 1.091154 2.154973 5.935386 4.356564 6.666185 6.028908 4.583568 6.109606 5.838719 6.172043 6.841882 7.598783 4.982487 2.460314 0.000000 2.985171 5.317447 6.228814 6.231619 3.923752 6.755353 6.745637 3.429251 3.416505 2.169477 2.167159 1.085783 7.164859 5.947757 7.171093 5.957119 6.088496 7.309566 7.558847 6.072521 7.294151 7.551486 4.318288 4.302364 2.485772 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1940728 0.3331745 0.2747400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="149">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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="149">1.21220 0.78837 1.14877 1.18195 1.34215 0.35179 0.38392 0.54739 0.01972 0.02047 0.02285 1.15909 0.83118 0.80595 0.73147 0.93613 0.95630 1.19847 0.04254 0.10887 0.40756 1.17433 0.81428 0.73298 0.63923 0.84535 0.87594 0.90590 0.13021 0.13727 0.12787 1.17433 0.81428 0.73285 0.64026 0.94025 0.78477 0.90247 0.20540 0.06743 0.12739 1.17440 0.81409 0.77068 0.27561 0.84493 0.93322 0.79835 -0.10470 -0.17882 0.16996 1.17422 0.81435 0.72797 0.66775 0.92598 0.91037 0.88710 0.22296 0.19505 0.14597 1.17422 0.81436 0.72776 0.66894 0.93279 0.90266 0.88869 0.23818 0.17443 0.14825 1.17424 0.81404 0.74486 0.50547 0.89680 0.93099 0.83827 -0.04780 0.19039 0.25493 1.17427 0.81412 0.74585 0.51155 0.93527 0.89891 0.82293 0.09863 0.11701 0.26757 1.17449 0.81389 0.74742 0.68625 0.86027 0.86697 0.82388 -0.02886 0.01773 0.25697 1.17439 0.81408 0.75605 0.51711 0.92433 0.93016 0.76361 -0.03382 0.14380 0.23693 1.17430 0.81414 0.74884 0.50818 0.94526 0.88787 0.81779 0.16488 -0.02201 0.22297 0.51342 0.26682 0.51276 0.26968 0.51351 0.26620 0.51268 0.26658 0.51216 0.24393 0.51365 0.26542 0.51330 0.26911 0.51209 0.24110 0.51383 0.26644 0.51305 0.26777 0.51672 0.23329 0.52085 0.24867 0.51827 0.25417 0.51611 0.23264</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3391 0.6863 -0.2898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.3808 -76.9534 -85.9713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6103 0.9826 -2.1938</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0544 4.4818 -4.5361 -4.6103 0.9826 -2.1938</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.3938 53.3442 -11.5391 28.2173 30.2310 -8.3645 31.8928 14.3049 -6.6786 0.1761</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2862.4187 -1128.6792 -258.4218 -183.5033 39.5161 -166.6414 -11.5215 35.4144 11.7336 -646.8718 -537.8874 -243.2908 -9.8367 14.5468 -51.1730</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.650932"
                                 y3="-1.681412"
                                 z3="0.330826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.496673"
                                 y3="-0.193241"
                                 z3="0.01088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.592589"
                                 y3="0.747199"
                                 z3="-0.296481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.882758"
                                 y3="-1.567746"
                                 z3="0.386145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.155264"
                                 y3="0.201801"
                                 z3="-0.053689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.047818"
                                 y3="1.591537"
                                 z3="0.917941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.908744"
                                 y3="-2.555235"
                                 z3="-0.805343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.903202"
                                 y3="-0.748613"
                                 z3="0.131586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2179"
                                 y3="1.562796"
                                 z3="-0.306718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.239528"
                                 y3="-0.324638"
                                 z3="0.068616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.571543"
                                 y3="1.940778"
                                 z3="-0.371516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.619134"
                                 y3="1.007542"
                                 z3="-0.182732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.448807"
                                 y3="0.155751"
                                 z3="-0.672442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.289168"
                                 y3="1.407974"
                                 z3="-1.130066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.889065"
                                 y3="-1.521988"
                                 z3="0.843721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.205385"
                                 y3="-1.939325"
                                 z3="1.177835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.216082"
                                 y3="2.19933"
                                 z3="1.314373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.40951"
                                 y3="0.94072"
                                 z3="1.734626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.871307"
                                 y3="2.271957"
                                 z3="0.630839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.915956"
                                 y3="-2.633628"
                                 z3="-1.281431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.627063"
                                 y3="-2.220069"
                                 z3="-1.575397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.21248"
                                 y3="-3.563492"
                                 z3="-0.467101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.688324"
                                 y3="-1.804075"
                                 z3="0.307274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.546899"
                                 y3="2.332386"
                                 z3="-0.438847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.823024"
                                 y3="2.989955"
                                 z3="-0.564293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.668681"
                                 y3="1.306037"
                                 z3="-0.227907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H14BrN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.01769999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.367946 0.000000 6.728537 1.476459 0.000000 5.535134 1.476194 2.515712 0.000000 4.263973 1.399859 2.509374 2.511769 0.000000 7.478646 2.532636 1.547566 3.408994 3.352954 0.000000 5.741467 2.532792 3.410667 1.547725 3.352748 4.632809 0.000000 2.908578 2.466254 3.826389 2.915022 1.434561 4.658886 3.471133 0.000000 4.766241 2.474731 2.926457 3.833160 1.433730 3.487912 4.661482 2.450380 0.000000 1.975260 3.738956 4.963012 4.317336 2.455020 5.687628 4.790358 1.403384 2.791104 0.000000 4.235257 3.756888 4.332465 4.981564 2.471218 4.808655 5.702169 2.816490 1.406918 2.402504 0.000000 2.925546 4.291763 5.219461 5.217544 2.891912 5.802316 5.795059 2.475338 2.467712 1.407828 1.415633 0.000000 7.401892 2.097511 1.106465 2.558037 3.351477 2.179814 3.120721 4.517114 3.944397 5.756483 5.336739 6.146972 0.000000 6.852977 2.119834 1.106143 3.364368 2.677123 2.191706 3.994645 4.053870 2.643343 4.994784 3.970437 5.014900 1.766987 0.000000 6.562015 2.097129 2.556788 1.106401 3.354171 3.118453 2.178999 3.935294 4.526879 5.323242 5.776207 6.147551 2.329564 3.583349 0.000000 4.936371 2.120246 3.363830 1.106200 2.683995 3.991126 2.192500 2.637911 4.061341 3.962955 5.016674 5.016185 3.584105 4.207779 1.766517 0.000000 7.102772 2.817985 2.201203 3.894043 3.179416 1.103792 5.214742 4.451885 2.992888 5.270178 4.153934 5.200095 3.105360 2.570383 3.810857 4.262466 0.000000 7.661336 2.813559 2.197773 3.231373 3.786052 1.105151 4.574433 4.901334 4.208583 6.023982 5.499713 6.326554 2.532132 3.111262 2.670114 3.669175 1.784652 0.000000 8.503129 3.478569 2.195434 4.330995 4.308492 1.106134 5.405188 5.671776 4.254826 6.663385 5.544277 6.662317 2.520987 2.520003 3.924810 5.014104 1.792279 1.789914 0.000000 4.935844 2.821841 3.900156 2.202640 3.182084 5.218630 1.103827 2.976447 4.454847 4.136562 5.285904 5.192506 3.816653 4.271203 3.105668 2.571734 5.637908 5.300036 6.037851 0.000000 6.583089 2.811065 3.231330 2.197080 3.780323 4.574069 1.105125 4.188287 4.900350 5.475322 6.032435 6.315028 2.671163 3.670857 2.531421 3.111314 5.296297 4.643174 5.156929 1.784751 0.000000 6.209550 3.478425 4.330779 2.195393 4.310508 5.402820 1.106005 4.241397 5.675500 5.531505 6.680191 6.657306 3.924722 5.016062 2.518682 2.521503 6.031897 5.154455 6.165196 1.791300 1.790247 0.000000 2.965239 2.730723 4.199751 2.583125 2.205782 5.085455 2.923512 1.091348 3.454578 2.156833 3.907014 3.445769 4.681519 4.609628 3.628369 2.088613 5.047482 5.134538 6.124457 2.405381 3.835270 3.479924 0.000000 5.858733 2.735528 2.591898 4.204302 2.200253 2.940123 5.087020 3.452642 1.092998 3.883486 2.155385 3.441594 3.635020 2.089933 4.689021 4.614626 2.424388 3.854252 3.492788 5.050489 5.132609 6.126690 4.380957 0.000000 5.095503 4.635078 4.959770 5.950529 3.456609 5.279933 6.688298 3.912443 2.163227 3.400084 1.095983 2.170102 5.986369 4.442172 6.674123 6.041860 4.524252 6.071558 5.862531 6.296109 6.926035 7.696909 5.002990 2.462655 0.000000 3.039300 5.383839 6.286533 6.281254 3.983998 6.819518 6.808121 3.463913 3.461217 2.188493 2.195793 1.092102 7.223530 6.026628 7.221505 6.022043 6.148742 7.354303 7.649958 6.135940 7.340677 7.639213 4.340708 4.343846 2.520949 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1710965 0.3276421 0.2678600</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= 148 148 148 148 148 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="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= 4950 NPrTT= 24369 LenC2= 4772 LenP2D= 16469.</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= 149 RedAO= T EigKep= 6.82D-04 NBF= 149</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149</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= 148 148 148 148 148 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">-456.714407478012</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.789545597914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075138119902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.951040062742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161494464828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.948526487504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002513575238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.965920486096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017393998592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966162187291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241701195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966196930370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034743079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204128224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007197853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204360875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204461534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204465544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204465724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.966204465732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-456.966204466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.460098807598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.381303613379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.152805525108e+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=64220318.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86993 IEndB=       86993 NGot=   402653184 MDV=   340120292</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   340120292 LenY=   340097650</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=  11175 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.70715090e+00 2.70004533e-01 -1.14021244e-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 7 6 6 6 6 6 6 6 6 6 6 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">-0.011470402 -0.011121699 0.002842558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011845074 -0.004115222 0.000253026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005663116 -0.003210635 -0.006098716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763056 0.006329721 0.006157436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010685751 -0.001626651 0.000363839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074372 0.004799435 0.003928327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792524 -0.005116861 -0.003954267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007204793 -0.003267416 0.000624562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007362196 0.000282509 -0.000370849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002842737 -0.001691503 0.001074465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653860 0.008334246 -0.002468120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009864420 0.007610182 -0.001705256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082496 0.001021495 0.001979350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444801 -0.005236155 0.003417879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003789880 0.001179221 -0.002310606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404412 0.002900605 -0.003031858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004125089 0.001898810 -0.000088942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351774 -0.004978093 0.002959023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005694212 0.004449601 -0.001934329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004195862 0.000597205 -0.000319718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988856 0.003033197 -0.002720500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245894 -0.006574300 0.002225782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001635665 -0.002442042 -0.000331695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002035583 0.003661560 0.000055988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000692225 0.002997080 -0.000612446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004766386 0.000285711 0.000065064</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011845074</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004530237</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">-456.970032293883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970200720765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168426882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970197809468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002911297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201812002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004002534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201900131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201925928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201927190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201927499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201927528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970201927529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-456.970201928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.456723389800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.370473633225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.100494233950e+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=64220318.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86993 IEndB=       86993 NGot=   402653184 MDV=   340120292</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   340120292 LenY=   340097650</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=  11175 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="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                     <array dataType="xsd:string" dictRef="x:label" size="149">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="149">-14.021229 -9.952484 -9.952470 -9.940580 -9.939848 -9.907813 -9.903978 -9.899524 -9.899408 -9.894740 -9.893473 -0.870538 -0.782554 -0.735087 -0.706619 -0.691662 -0.662065 -0.644646 -0.585539 -0.577064 -0.538899 -0.509800 -0.477177 -0.446757 -0.434750 -0.409164 -0.405637 -0.393128 -0.379769 -0.375651 -0.364235 -0.356391 -0.338908 -0.335179 -0.333996 -0.324870 -0.312801 -0.311471 -0.297211 -0.275267 -0.246410 -0.244029 -0.210483 -0.165889 -0.037953 -0.036973 -0.020952 0.044030 0.054564 0.061903 0.076450 0.083174 0.087565 0.097867 0.102690 0.112940 0.120181 0.129514 0.132243 0.147221 0.149103 0.156196 0.161279 0.165181 0.173009 0.180415 0.190636 0.196401 0.216007 0.218804 0.229442 0.239359 0.250190 0.254911 0.259064 0.275642 0.289178 0.298034 0.305063 0.307826 0.327679 0.340456 0.351459 0.363507 0.368514 0.375081 0.376952 0.386072 0.389739 0.404530 0.417163 0.418672 0.436089 0.443218 0.447772 0.450372 0.467494 0.471125 0.474004 0.491660 0.518808 0.534056 0.558273 0.570496 0.615201 0.628998 0.649297 0.691157 0.725256 0.739196 0.748500 0.837331 0.876075 0.878170 0.925775 0.943639 0.949741 0.965976 0.987635 1.009042 1.020480 1.042059 1.072143 1.082869 1.085829 1.098958 1.112640 1.129627 1.146339 1.162586 1.181353 1.227636 1.282133 1.332224 1.440863 1.466368 1.554306 7.586193 22.290014 22.509674 22.524037 22.544995 22.576957 22.612871 22.637094 22.649336 22.707115 22.783567 31.559970</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="149">22.046908 15.956492 15.958119 15.959187 15.959168 15.955852 15.953712 15.954784 15.955151 15.957150 15.957128 1.795401 1.332227 0.955672 1.393382 1.530310 1.478472 1.554221 1.378459 1.494694 1.441128 1.459597 1.054677 1.222628 1.261420 1.099316 1.131297 1.175367 1.287634 1.200933 1.134427 1.152033 1.164622 1.022533 1.098032 1.259161 1.197483 1.102986 1.335794 0.995561 1.121386 0.759157 1.058610 1.573899 1.418465 1.392877 1.559907 0.405349 0.363641 0.385178 1.024107 0.949594 1.539103 0.983946 1.228019 1.616997 1.326579 1.241332 1.277171 1.147575 1.055128 0.921560 1.001072 1.103221 1.185812 1.295184 1.304045 1.186255 1.079082 1.210608 1.312143 1.537728 1.129915 1.192388 1.404659 1.452454 1.401377 1.598338 1.494697 1.312662 1.862456 1.678234 1.494361 1.485499 1.493634 1.707581 1.646786 1.902784 1.971128 1.782499 2.330450 2.153005 2.252317 1.921359 1.744133 2.097325 1.404668 1.623818 1.719862 1.842440 1.671871 1.751714 2.056403 2.364131 3.162384 2.251196 2.007970 2.028602 2.347791 1.971488 2.569831 2.390457 2.919241 2.992009 2.923402 2.835681 3.027482 3.024965 2.919437 2.876443 2.643673 2.845324 2.896335 2.569323 2.703546 2.662465 2.582354 2.642799 2.668155 2.741306 2.585630 2.673188 2.703854 2.745975 2.778449 2.913400 4.163695 3.408375 57.405731 57.406423 57.408152 57.398071 57.405426 57.380206 57.382962 57.390306 57.397839 57.381169 80.070356</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.456723389800D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT784.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 00:22:56 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.019573 -0.177574 -0.383381 -0.389425 0.502277 -0.671723 -0.670269 -0.302181 -0.386114 -0.219006 -0.226627 -0.262209 0.219759 0.217558 0.220291 0.220744 0.243908 0.220938 0.217596 0.246812 0.219738 0.219184 0.249984 0.230472 0.227563 0.251258</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.90781 -9.90398 -9.89952 -9.89941 -9.89474 -9.89347 -0.87054 -0.78255 -0.73509 -0.70662 -0.69166 -0.66207 -0.64465 -0.58554 -0.57706 -0.53890 -0.50980 -0.47718 -0.44676 -0.43475 -0.40916 -0.40564 -0.39313 -0.37977 -0.37565 -0.36423 -0.35639 -0.33891 -0.33518 -0.33400 -0.32487 -0.31280 -0.31147 -0.29721 -0.27527 -0.24641 -0.24403 -0.21048 -0.16589</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.03795 -0.03697 -0.02095 0.04403 0.05456 0.06190 0.07645 0.08317 0.08756 0.09787 0.10269 0.11294 0.12018 0.12951 0.13224 0.14722 0.14910 0.15620 0.16128 0.16518 0.17301 0.18041 0.19064 0.19640 0.21601 0.21880 0.22944 0.23936 0.25019 0.25491 0.25906 0.27564 0.28918 0.29803 0.30506 0.30783 0.32768 0.34046 0.35146 0.36351 0.36851 0.37508 0.37695 0.38607 0.38974 0.40453 0.41716 0.41867 0.43609 0.44322 0.44777 0.45037 0.46749 0.47112 0.47400 0.49166 0.51881 0.53406 0.55827 0.57050 0.61520 0.62900 0.64930 0.69116 0.72526 0.73920 0.74850 0.83733 0.87608 0.87817 0.92577 0.94364 0.94974 0.96598 0.98764 1.00904 1.02048 1.04206 1.07214 1.08287 1.08583 1.09896 1.11264 1.12963 1.14634 1.16259 1.18135 1.22764 1.28213 1.33222 1.44086 1.46637 1.55431 7.58619 22.29001 22.50967 22.52404 22.54499 22.57696 22.61287 22.63709 22.64934 22.70712 22.78357 31.55997</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="149">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="149">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="149">-14.02123 -9.95248 -9.95247 -9.94058 -9.93985 -9.90781 -9.90398 -9.89952 -9.89941 -9.89474 -9.89347 -0.87054 -0.78255 -0.73509 -0.70662 -0.69166 -0.66207 -0.64465 -0.58554 -0.57706 -0.53890 -0.50980 -0.47718 -0.44676 -0.43475 -0.40916 -0.40564 -0.39313 -0.37977 -0.37565 -0.36423 -0.35639 -0.33891 -0.33518 -0.33400 -0.32487 -0.31280 -0.31147 -0.29721 -0.27527 -0.24641 -0.24403 -0.21048 -0.16589 -0.03795 -0.03697 -0.02095 0.04403 0.05456 0.06190 0.07645 0.08317 0.08756 0.09787 0.10269 0.11294 0.12018 0.12951 0.13224 0.14722 0.14910 0.15620 0.16128 0.16518 0.17301 0.18041 0.19064 0.19640 0.21601 0.21880 0.22944 0.23936 0.25019 0.25491 0.25906 0.27564 0.28918 0.29803 0.30506 0.30783 0.32768 0.34046 0.35146 0.36351 0.36851 0.37508 0.37695 0.38607 0.38974 0.40453 0.41716 0.41867 0.43609 0.44322 0.44777 0.45037 0.46749 0.47112 0.47400 0.49166 0.51881 0.53406 0.55827 0.57050 0.61520 0.62900 0.64930 0.69116 0.72526 0.73920 0.74850 0.83733 0.87608 0.87817 0.92577 0.94364 0.94974 0.96598 0.98764 1.00904 1.02048 1.04206 1.07214 1.08287 1.08583 1.09896 1.11264 1.12963 1.14634 1.16259 1.18135 1.22764 1.28213 1.33222 1.44086 1.46637 1.55431 7.58619 22.29001 22.50967 22.52404 22.54499 22.57696 22.61287 22.63709 22.64934 22.70712 22.78357 31.55997</array>
                        <matrix cols="149"
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                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="149">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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="149">1.21337 0.78381 1.14878 1.16556 1.34758 0.36464 0.38197 0.55892 0.02004 0.02052 0.02385 1.15909 0.83119 0.80678 0.72305 0.93571 0.95756 1.20075 0.04295 0.10286 0.40520 1.17432 0.81429 0.73334 0.63707 0.84690 0.87888 0.90546 0.13134 0.13607 0.13724 1.17432 0.81429 0.73320 0.63824 0.94393 0.78651 0.90149 0.20649 0.06539 0.13629 1.17443 0.81411 0.76916 0.29725 0.84105 0.92985 0.79270 -0.10092 -0.17641 0.18468 1.17426 0.81437 0.72649 0.67983 0.91928 0.90249 0.88351 0.21973 0.18956 0.15186 1.17425 0.81437 0.72634 0.68115 0.92815 0.89258 0.88509 0.23695 0.16724 0.15390 1.17428 0.81406 0.74511 0.52083 0.88799 0.93000 0.83064 -0.06205 0.18687 0.26298 1.17430 0.81415 0.74544 0.52639 0.92686 0.89559 0.81632 0.09188 0.10874 0.27593 1.17456 0.81391 0.74843 0.69323 0.84627 0.84924 0.81746 -0.01768 0.02041 0.26149 1.17442 0.81410 0.75575 0.52876 0.91473 0.92895 0.75711 -0.03370 0.14037 0.24327 1.17434 0.81416 0.74935 0.52392 0.94090 0.88120 0.80959 0.15577 -0.01848 0.23399 0.51638 0.26180 0.51578 0.25997 0.51648 0.26148 0.51574 0.25618 0.51048 0.25041 0.51005 0.27216 0.50894 0.27657 0.51056 0.24672 0.51012 0.27365 0.50886 0.27533 0.51490 0.23343 0.51795 0.25148 0.51582 0.25978 0.51270 0.23762</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 N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.029041 -0.165126 -0.394911 -0.400152 0.474106 -0.661373 -0.660033 -0.290705 -0.375608 -0.207310 -0.223778 -0.264730 0.221816 0.224248 0.222044 0.228080 0.239111 0.217790 0.214492 0.242723 0.216228 0.215809 0.251677 0.230568 0.224399 0.249675</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">1.73974815e+00 3.14055262e-01 -7.72600618e-02</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">4.4220 0.7982 -0.1964</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4978</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4317 -76.9221 -86.5462</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0191 0.7789 -2.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2016 4.7112 -4.9129 -5.0191 0.7789 -2.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.3899 57.1351 -5.3155 28.9021 32.2734 -5.8555 32.9523 14.9875 -3.9873 -0.3559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2912.6564 -1181.0532 -238.1342 -204.3962 14.7583 -184.2835 -25.1828 10.8653 -4.7938 -663.3216 -546.4856 -253.2302 -14.5607 6.7647 -57.1139</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">-456.9702019</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.811E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.333E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1499134,3.5026783,-3.6525917,-3.7315435,0.5790693,-1.4875295</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14Br1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7397482 0.3140553 -0.0772601</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="-3.65093173"
                        y3="-1.68141154"
                        z3="0.33082606">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000085493 -0.000062351 0.000009409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000066949 0.000035624 -0.000093686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012260 -0.000086403 0.000066983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039172 0.000103030 -0.000009114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000124250 0.000066137 0.000014872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005038 0.000020602 -0.000048403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012496 -0.000014574 0.000035309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000061665 -0.000058033 0.000021380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000085054 -0.000011510 -0.000007811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000121160 -0.000041987 -0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000059950 0.000107960 -0.000008102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000044676 -0.000056474 0.000018841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017148 0.000012438 -0.000041542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000041659 -0.000010712 0.000034038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006985 -0.000018898 0.000031337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043860 -0.000031403 -0.000013270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002926 0.000012614 0.000008065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029982 0.000023118 -0.000014113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023549 0.000013923 0.000017653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013023 -0.000001637 -0.000003045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000037344 0.000008237 0.000016979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010589 0.000003042 -0.000020212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000043362 0.000031670 -0.000012058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005707 -0.000022400 0.000006955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000019002 -0.000016357 0.000001356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011782 -0.000005657 -0.000004484</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.4966727"
                        y3="-0.19324096"
                        z3="0.01087972"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.59258909"
                        y3="0.74719863"
                        z3="-0.29648112"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.88275824"
                        y3="-1.56774551"
                        z3="0.38614488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15526415"
                        y3="0.20180093"
                        z3="-0.05368919"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04781799"
                        y3="1.59153732"
                        z3="0.91794091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90874398"
                        y3="-2.55523478"
                        z3="-0.80534275"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90320243"
                        y3="-0.74861293"
                        z3="0.13158645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2179002"
                        y3="1.5627956"
                        z3="-0.30671848"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23952802"
                        y3="-0.32463759"
                        z3="0.06861579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57154276"
                        y3="1.94077788"
                        z3="-0.3715162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61913404"
                        y3="1.00754221"
                        z3="-0.18273205"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.44880666"
                        y3="0.15575131"
                        z3="-0.67244174"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.28916815"
                        y3="1.40797406"
                        z3="-1.13006583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.88906534"
                        y3="-1.52198804"
                        z3="0.84372059"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.20538529"
                        y3="-1.93932477"
                        z3="1.17783541"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.21608154"
                        y3="2.19932993"
                        z3="1.31437318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40951042"
                        y3="0.94072022"
                        z3="1.73462566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.87130715"
                        y3="2.27195706"
                        z3="0.63083927"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.91595582"
                        y3="-2.63362804"
                        z3="-1.28143112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6270634"
                        y3="-2.22006904"
                        z3="-1.57539679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.21248022"
                        y3="-3.5634922"
                        z3="-0.46710091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.68832412"
                        y3="-1.80407542"
                        z3="0.30727448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.54689902"
                        y3="2.33238554"
                        z3="-0.43884707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.82302434"
                        y3="2.98995518"
                        z3="-0.56429327"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.66868051"
                        y3="1.30603695"
                        z3="-0.22790689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.01769999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14BrN)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.65093"
                        y3="-1.68141"
                        z3="0.33083"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.49667"
                        y3="-0.19324"
                        z3="0.01088"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.59259"
                        y3="0.7472"
                        z3="-0.29648"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.88276"
                        y3="-1.56775"
                        z3="0.38615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15526"
                        y3="0.2018"
                        z3="-0.05369"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04782"
                        y3="1.59154"
                        z3="0.91794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90874"
                        y3="-2.55524"
                        z3="-0.80534"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9032"
                        y3="-0.74861"
                        z3="0.13159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2179"
                        y3="1.5628"
                        z3="-0.30672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23953"
                        y3="-0.32464"
                        z3="0.06862"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57154"
                        y3="1.94078"
                        z3="-0.37152"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61913"
                        y3="1.00754"
                        z3="-0.18273"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.44881"
                        y3="0.15575"
                        z3="-0.67244"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.28917"
                        y3="1.40797"
                        z3="-1.13007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.88907"
                        y3="-1.52199"
                        z3="0.84372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.20539"
                        y3="-1.93933"
                        z3="1.17783"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.21608"
                        y3="2.19933"
                        z3="1.31437"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40951"
                        y3="0.94072"
                        z3="1.73463"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.87131"
                        y3="2.27196"
                        z3="0.63084"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.91596"
                        y3="-2.63363"
                        z3="-1.28143"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62706"
                        y3="-2.22007"
                        z3="-1.5754"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.21248"
                        y3="-3.56349"
                        z3="-0.4671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.68832"
                        y3="-1.80408"
                        z3="0.30727"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5469"
                        y3="2.33239"
                        z3="-0.43885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.82302"
                        y3="2.98996"
                        z3="-0.56429"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.66868"
                        y3="1.30604"
                        z3="-0.22791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C10H14BrN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.01769999999988</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/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/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-23130.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=000263036-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">000263036</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 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 2 0 0 0 0 0 0 0 0 0 0 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">0.000240 0.000075 0.013294 0.004513</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">-2.383128e-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">657.7816427499</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">149</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">339</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">149</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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="-3.650932"
                                 y3="-1.681412"
                                 z3="0.330826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.496673"
                                 y3="-0.193241"
                                 z3="0.01088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.592589"
                                 y3="0.747199"
                                 z3="-0.296481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.882758"
                                 y3="-1.567746"
                                 z3="0.386145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.155264"
                                 y3="0.201801"
                                 z3="-0.053689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.047818"
                                 y3="1.591537"
                                 z3="0.917941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.908744"
                                 y3="-2.555235"
                                 z3="-0.805343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.903202"
                                 y3="-0.748613"
                                 z3="0.131586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2179"
                                 y3="1.562796"
                                 z3="-0.306718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.239528"
                                 y3="-0.324638"
                                 z3="0.068616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.571543"
                                 y3="1.940778"
                                 z3="-0.371516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.619134"
                                 y3="1.007542"
                                 z3="-0.182732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.448807"
                                 y3="0.155751"
                                 z3="-0.672442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.289168"
                                 y3="1.407974"
                                 z3="-1.130066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.889065"
                                 y3="-1.521988"
                                 z3="0.843721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.205385"
                                 y3="-1.939325"
                                 z3="1.177835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.216082"
                                 y3="2.19933"
                                 z3="1.314373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.40951"
                                 y3="0.94072"
                                 z3="1.734626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.871307"
                                 y3="2.271957"
                                 z3="0.630839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.915956"
                                 y3="-2.633628"
                                 z3="-1.281431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.627063"
                                 y3="-2.220069"
                                 z3="-1.575397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.21248"
                                 y3="-3.563492"
                                 z3="-0.467101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.688324"
                                 y3="-1.804075"
                                 z3="0.307274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.546899"
                                 y3="2.332386"
                                 z3="-0.438847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.823024"
                                 y3="2.989955"
                                 z3="-0.564293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.668681"
                                 y3="1.306037"
                                 z3="-0.227907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H14BrN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.01769999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.367947 0.000000 6.728538 1.476459 0.000000 5.535134 1.476194 2.515712 0.000000 4.263974 1.399859 2.509374 2.511770 0.000000 7.478646 2.532636 1.547566 3.408994 3.352954 0.000000 5.741467 2.532793 3.410668 1.547725 3.352749 4.632809 0.000000 2.908579 2.466254 3.826389 2.915022 1.434561 4.658886 3.471132 0.000000 4.766241 2.474731 2.926457 3.833160 1.433730 3.487912 4.661483 2.450380 0.000000 1.975260 3.738957 4.963012 4.317335 2.455020 5.687628 4.790358 1.403384 2.791104 0.000000 4.235257 3.756889 4.332465 4.981565 2.471218 4.808655 5.702169 2.816490 1.406918 2.402505 0.000000 2.925547 4.291763 5.219461 5.217544 2.891912 5.802316 5.795059 2.475338 2.467712 1.407828 1.415633 0.000000 7.401892 2.097511 1.106466 2.558038 3.351477 2.179815 3.120721 4.517114 3.944397 5.756483 5.336740 6.146973 0.000000 6.852977 2.119834 1.106143 3.364368 2.677123 2.191707 3.994646 4.053870 2.643343 4.994784 3.970437 5.014899 1.766987 0.000000 6.562015 2.097129 2.556789 1.106401 3.354171 3.118453 2.179000 3.935293 4.526879 5.323242 5.776207 6.147551 2.329564 3.583349 0.000000 4.936371 2.120246 3.363830 1.106200 2.683994 3.991126 2.192499 2.637910 4.061341 3.962954 5.016674 5.016185 3.584105 4.207779 1.766517 0.000000 7.102772 2.817985 2.201203 3.894043 3.179416 1.103791 5.214743 4.451886 2.992888 5.270179 4.153935 5.200096 3.105360 2.570383 3.810856 4.262466 0.000000 7.661336 2.813559 2.197773 3.231373 3.786052 1.105151 4.574434 4.901333 4.208583 6.023981 5.499713 6.326553 2.532133 3.111262 2.670113 3.669175 1.784652 0.000000 8.503130 3.478568 2.195434 4.330995 4.308492 1.106134 5.405188 5.671775 4.254825 6.663385 5.544277 6.662317 2.520987 2.520003 3.924810 5.014104 1.792279 1.789915 0.000000 4.935844 2.821841 3.900156 2.202639 3.182084 5.218629 1.103827 2.976447 4.454848 4.136561 5.285905 5.192506 3.816653 4.271202 3.105668 2.571734 5.637908 5.300035 6.037851 0.000000 6.583089 2.811065 3.231330 2.197080 3.780323 4.574069 1.105125 4.188287 4.900350 5.475321 6.032435 6.315027 2.671163 3.670857 2.531421 3.111314 5.296297 4.643174 5.156929 1.784750 0.000000 6.209550 3.478425 4.330779 2.195392 4.310508 5.402819 1.106004 4.241396 5.675500 5.531505 6.680191 6.657305 3.924721 5.016062 2.518682 2.521502 6.031897 5.154455 6.165196 1.791300 1.790247 0.000000 2.965240 2.730723 4.199751 2.583125 2.205782 5.085455 2.923512 1.091347 3.454577 2.156832 3.907014 3.445769 4.681518 4.609627 3.628369 2.088613 5.047482 5.134538 6.124456 2.405381 3.835269 3.479924 0.000000 5.858733 2.735529 2.591898 4.204303 2.200254 2.940124 5.087021 3.452643 1.092998 3.883487 2.155386 3.441594 3.635021 2.089934 4.689021 4.614627 2.424388 3.854252 3.492788 5.050490 5.132609 6.126690 4.380957 0.000000 5.095503 4.635078 4.959770 5.950529 3.456609 5.279933 6.688298 3.912443 2.163227 3.400085 1.095983 2.170102 5.986369 4.442171 6.674123 6.041860 4.524251 6.071557 5.862531 6.296109 6.926035 7.696909 5.002989 2.462655 0.000000 3.039301 5.383840 6.286534 6.281255 3.983999 6.819519 6.808122 3.463913 3.461217 2.188494 2.195793 1.092103 7.223531 6.026628 7.221506 6.022043 6.148743 7.354304 7.649959 6.135941 7.340677 7.639213 4.340708 4.343847 2.520949 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14BrN</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="3.140757"
                                 y3="0.484226"
                                 z3="0.184854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.221957"
                                 y3="0.338498"
                                 z3="-0.002005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.526291"
                                 y3="-0.294394"
                                 z3="-0.281452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.24091"
                                 y3="1.763123"
                                 z3="0.384302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.024824"
                                 y3="-0.38019"
                                 z3="-0.101834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.148458"
                                 y3="-1.006268"
                                 z3="0.943744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.047846"
                                 y3="2.734208"
                                 z3="-0.805309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.242722"
                                 y3="0.272653"
                                 z3="0.056553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.01192"
                                 y3="-1.78939"
                                 z3="-0.365599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.42771"
                                 y3="-0.472776"
                                 z3="-0.041569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20133"
                                 y3="-2.494634"
                                 z3="-0.465963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.454126"
                                 y3="-1.855714"
                                 z3="-0.303799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.215638"
                                 y3="0.495815"
                                 z3="-0.634491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.419526"
                                 y3="-1.004059"
                                 z3="-1.123194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.214673"
                                 y3="1.96813"
                                 z3="0.867916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.472327"
                                 y3="1.946925"
                                 z3="1.158366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.486394"
                                 y3="-1.806302"
                                 z3="1.317872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.314531"
                                 y3="-0.291489"
                                 z3="1.770102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.12337"
                                 y3="-1.456022"
                                 z3="0.677657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.079431"
                                 y3="2.564319"
                                 z3="-1.307049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.846362"
                                 y3="2.595773"
                                 z3="-1.556647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.080035"
                                 y3="3.783922"
                                 z3="-0.458453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.304302"
                                 y3="1.346941"
                                 z3="0.238631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.948561"
                                 y3="-2.341325"
                                 z3="-0.478367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.176319"
                                 y3="-3.571903"
                                 z3="-0.666074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.393584"
                                 y3="-2.407815"
                                 z3="-0.376556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H14BrN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.01769999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1710964 0.3276421 0.2678600</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= 4950 NPrTT= 24369 LenC2= 4772 LenP2D= 16469.</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= 149 RedAO= T EigKep= 6.82D-04 NBF= 149</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149</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= 147 147 147 147 148 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">-456.732671841374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.801736892833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069065051459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.954948844470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153211951637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.952407373710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002541470760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.969822618798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017415245088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970185388512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362769713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970222798558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037410046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970231550948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008752390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970231877425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970232015889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970232021087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970232021196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-456.970232021228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-456.970232021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.456720293005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.370472820903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.100489168318e+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=64220566.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87241 IEndB=       87241 NGot=   402653184 MDV=   340120044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   340120044 LenY=   340097402</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=  11175 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= 402652771 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=64141116.</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= 11175 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">78 vectors produced by pass 0 Test12= 5.70D-15 1.23D-09 XBig12= 3.49D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.70D-15 1.23D-09 XBig12= 8.59D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.70D-15 1.23D-09 XBig12= 4.41D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.70D-15 1.23D-09 XBig12= 9.55D-05 9.76D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.70D-15 1.23D-09 XBig12= 1.04D-08 1.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.70D-15 1.23D-09 XBig12= 1.40D-12 9.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.70D-15 1.23D-09 XBig12= 4.56D-16 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 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 134.25 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">189.564 -0.804 139.628 0.678 8.094 73.543</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">326.117 -5.550 256.065 5.164 26.947 113.737</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">PT1044.099S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 00:28:06 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.02125 -9.95250 -9.95249 -9.94059 -9.93985 -9.90782 -9.90398 -9.89953 -9.89942 -9.89475 -9.89348 -0.87055 -0.78256 -0.73509 -0.70662 -0.69167 -0.66207 -0.64465 -0.58554 -0.57707 -0.53890 -0.50980 -0.47718 -0.44676 -0.43475 -0.40917 -0.40564 -0.39313 -0.37978 -0.37566 -0.36424 -0.35640 -0.33891 -0.33519 -0.33400 -0.32487 -0.31280 -0.31147 -0.29722 -0.27528 -0.24642 -0.24403 -0.21049 -0.16590</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.03796 -0.03698 -0.02095 0.04402 0.05459 0.06192 0.07644 0.08317 0.08756 0.09781 0.10268 0.11293 0.12018 0.12950 0.13223 0.14721 0.14910 0.15619 0.16128 0.16517 0.17301 0.18041 0.19063 0.19640 0.21601 0.21879 0.22940 0.23934 0.25015 0.25489 0.25902 0.27562 0.28915 0.29801 0.30504 0.30774 0.32767 0.34043 0.35144 0.36346 0.36854 0.37508 0.37693 0.38604 0.38973 0.40450 0.41716 0.41861 0.43605 0.44317 0.44773 0.45032 0.46749 0.47112 0.47400 0.49164 0.51876 0.53402 0.55823 0.57046 0.61518 0.62894 0.64933 0.69118 0.72527 0.73916 0.74847 0.83728 0.87605 0.87817 0.92578 0.94361 0.94974 0.96597 0.98761 1.00905 1.02045 1.04200 1.07211 1.08286 1.08581 1.09894 1.11263 1.12961 1.14632 1.16257 1.18134 1.22762 1.28212 1.33221 1.44086 1.46635 1.55425 7.58621 22.29000 22.50966 22.52403 22.54499 22.57694 22.61286 22.63708 22.64933 22.70711 22.78356 31.55995</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 N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.029015 -0.164808 -0.395002 -0.400189 0.473558 -0.661447 -0.660068 -0.290450 -0.375511 -0.207355 -0.223785 -0.264690 0.221855 0.224272 0.222073 0.228078 0.239139 0.217806 0.214511 0.242740 0.216243 0.215812 0.251620 0.230548 0.224420 0.249645</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.029015 -0.164808 0.051125 0.049962 0.473558 0.010009 0.014727 -0.038829 -0.144963 -0.207355 0.000635 -0.015045</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">-1.76419479e+00 1.33341490e-01 -3.20802426e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89564441e+02 -8.03514244e-01 1.39627869e+02 6.77942336e-01 8.09393625e+00 7.35427704e+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">-2.9330 -0.0002 0.0003 0.0004 6.9203 12.9323 42.9080 77.9420 86.0681</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">42.8463 77.9192 86.0586 98.9147 153.1731 173.2842 192.1584 215.5931 223.3503 277.9211 309.7593 326.4231 399.1743 410.3787 445.0908 523.3276 530.9325 569.4281 646.7695 679.9239 732.1347 756.3148 786.8664 792.2514 835.0046 851.7653 903.2958 922.9500 956.4443 963.4375 1015.4646 1072.5976 1073.4534 1077.9674 1095.9080 1098.1211 1162.4903 1186.5760 1204.0610 1265.5346 1288.1212 1304.5841 1342.5344 1352.8998 1368.1041 1387.3693 1389.9777 1391.2775 1437.6865 1467.7126 1468.7361 1477.5190 1482.4102 1487.5786 1493.4655 1513.4799 1548.4082 1615.6872 2983.0401 2983.3553 2987.5747 2993.5882 3036.1878 3042.1332 3078.5810 3079.2021 3091.4658 3092.9327 3133.8186 3169.1932 3182.7480 3186.0814</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.9279 3.4088 3.6338 2.9778 2.8296 4.6181 2.8760 1.0426 1.3209 5.7368 3.2564 2.7935 2.6894 3.5584 3.2766 2.8342 2.9807 4.7032 6.6467 1.9847 4.1110 1.4057 1.1295 1.2010 1.6693 1.3975 2.4308 2.1781 1.3344 5.1836 3.2319 2.1813 2.1571 1.7942 1.6400 1.6720 1.8900 1.1223 2.4128 1.3958 1.2006 1.3199 1.2697 1.3419 4.2700 1.4625 1.3110 1.4188 3.0585 1.0484 1.0447 1.0579 1.0853 2.0513 1.0858 1.2999 6.3378 6.5213 1.0359 1.0358 1.0602 1.0608 1.1029 1.1022 1.0995 1.0997 1.1010 1.1008 1.0877 1.0922 1.0930 1.0944</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0042 0.0122 0.0159 0.0172 0.0391 0.0817 0.0626 0.0286 0.0388 0.2611 0.1841 0.1754 0.2525 0.3531 0.3824 0.4573 0.4950 0.8985 1.6382 0.5406 1.2983 0.4737 0.4121 0.4441 0.6857 0.5974 1.1686 1.0932 0.7192 2.8348 1.9635 1.4786 1.4645 1.2283 1.1605 1.1879 1.5048 0.9310 2.0610 1.3171 1.1737 1.3236 1.3484 1.4471 4.7088 1.6586 1.4924 1.6181 3.7246 1.3307 1.3277 1.3607 1.4052 2.6744 1.4269 1.7543 8.9529 10.0299 5.4312 5.4317 5.5756 5.6011 5.9903 6.0101 6.1395 6.1432 6.1994 6.2043 6.2935 6.4634 6.5233 6.5457</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0261 1.3245 0.8840 0.0274 0.6948 0.9692 0.3795 0.3224 0.0531 2.8667 0.7632 0.3780 0.4336 8.8931 3.2708 0.9408 1.5505 1.9804 11.5637 24.8043 25.5075 57.2962 5.3662 30.2475 32.5248 0.0739 17.6225 1.4918 0.7950 37.8199 43.7532 10.0060 17.7833 20.9505 15.6489 12.0224 4.3474 6.9151 43.8202 46.4150 3.3950 4.2272 15.3390 68.3096 5.6124 12.0855 38.3707 21.7523 0.7406 7.6010 17.7645 0.2513 11.5037 130.9678 31.9332 42.8149 93.0228 326.3350 29.5480 24.9928 54.9015 36.3517 6.5835 16.9047 38.0633 49.9144 9.2550 75.8694 12.9716 18.1202 9.2178 1.9207</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="3.448807"
                        y3="0.155751"
                        z3="-0.672442"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.289168"
                        y3="1.407974"
                        z3="-1.130066"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.889065"
                        y3="-1.521988"
                        z3="0.843721"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.205385"
                        y3="-1.939325"
                        z3="1.177835"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.216082"
                        y3="2.19933"
                        z3="1.314373"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40951"
                        y3="0.94072"
                        z3="1.734626"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.871307"
                        y3="2.271957"
                        z3="0.630839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.915956"
                        y3="-2.633628"
                        z3="-1.281431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.627063"
                        y3="-2.220069"
                        z3="-1.575397"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.21248"
                        y3="-3.563492"
                        z3="-0.467101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.688324"
                        y3="-1.804075"
                        z3="0.307274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.546899"
                        y3="2.332386"
                        z3="-0.438847"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.823024"
                        y3="2.989955"
                        z3="-0.564293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.668681"
                        y3="1.306037"
                        z3="-0.227907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.01769999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,3,4,11,12,9,8,10,5,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26BrNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
