<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-0.9862"
                        y3="-2.11094"
                        z3="0.27778"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.05944"
                        y3="0.56968"
                        z3="-1.06431"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.20825"
                        y3="-1.22337"
                        z3="-1.83333"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.51656"
                        y3="1.81914"
                        z3="-0.2596"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.6593"
                        y3="0.16342"
                        z3="1.43668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.87527"
                        y3="-0.76994"
                        z3="0.85203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.62227"
                        y3="-0.08893"
                        z3="-0.29617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.13309"
                        y3="0.21467"
                        z3="-0.08587"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59264"
                        y3="-2.24813"
                        z3="0.74015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09335"
                        y3="-0.3083"
                        z3="2.27273"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.61957"
                        y3="0.97832"
                        z3="-0.06557"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.15551"
                        y3="-0.27981"
                        z3="-1.0757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.90198"
                        y3="0.74246"
                        z3="0.25707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.87753"
                        y3="1.86234"
                        z3="0.4501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.45819"
                        y3="-0.63561"
                        z3="0.43388"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.09004"
                        y3="0.20675"
                        z3="-1.88092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.27578"
                        y3="0.14061"
                        z3="-0.9577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.31011"
                        y3="1.10088"
                        z3="-1.13737"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.37798"
                        y3="-0.82465"
                        z3="0.04453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.38759"
                        y3="1.01452"
                        z3="-0.2892"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.48264"
                        y3="-0.91538"
                        z3="0.92502"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.47421"
                        y3="0.01773"
                        z3="0.73249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.35107"
                        y3="1.30793"
                        z3="0.83324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.87364"
                        y3="-0.71815"
                        z3="-1.16852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.85024"
                        y3="1.19216"
                        z3="0.33688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.27842"
                        y3="-2.54219"
                        z3="-0.27554"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.48399"
                        y3="-2.83871"
                        z3="0.98338"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.79437"
                        y3="-2.55668"
                        z3="1.42683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.85799"
                        y3="-0.91502"
                        z3="2.77351"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.43014"
                        y3="0.73565"
                        z3="2.32541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.16818"
                        y3="-0.38592"
                        z3="2.85846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.24562"
                        y3="1.99283"
                        z3="-0.19901"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.21757"
                        y3="1.91284"
                        z3="1.49373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.76891"
                        y3="1.72488"
                        z3="-0.17755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.45576"
                        y3="2.84409"
                        z3="0.19953"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.72877"
                        y3="-1.07035"
                        z3="-0.53944"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.35809"
                        y3="-0.65144"
                        z3="1.05982"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.72705"
                        y3="-1.3143"
                        z3="0.8963"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9042"
                        y3="-0.7573"
                        z3="-2.40491"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.15851"
                        y3="1.02232"
                        z3="-2.62384"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.24255"
                        y3="1.86869"
                        z3="-1.90478"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.54251"
                        y3="-1.67513"
                        z3="1.70316"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.42782"
                        y3="2.09507"
                        z3="1.59506"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.29006"
                        y3="0.94198"
                        z3="0.39726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C18H21BrO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0941999999997</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/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/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-4166.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=000225885.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 12 16 12 20 23 22 23 7 8 9 10 8 11 24 12 25 26 27 28 29 30 31 13 32 14 15 33 34 35 36 37 38 17 39 40 18 19 20 41 21 22 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.9095 1.3868 1.456 1.2112 1.3867 1.467 1.3862 1.4672 1.5298 1.5492 1.5091 1.5097 1.5343 1.4788 1.1046 1.4765 1.1019 1.1031 1.0966 1.0973 1.0971 1.0982 1.0978 1.3432 1.0894 1.4977 1.4966 1.0988 1.0988 1.0975 1.0998 1.0963 1.0996 1.5042 1.1129 1.1053 1.4228 1.3952 1.374 1.0877 1.4155 1.43 1.3751 1.0892 1.0981 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">12 20 22 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 2 2 3 11 11 14 13 13 13 33 33 34 13 13 13 36 36 37 2 2 2 17 17 39 16 16 18 17 17 20 1 1 17 4 4 18 19 19 22 5 5 20 4 4 4 5 5 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">16 23 23 9 10 9 10 10 11 24 11 24 24 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 3 8 8 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 18 19 19 20 41 41 17 21 21 18 22 22 22 42 42 20 21 21 5 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">117.8197 106.072 106.0301 118.1549 119.9787 119.2053 116.3973 113.3503 122.2464 116.7634 119.3662 116.2219 112.3832 120.6784 117.0341 118.9779 118.5073 112.6025 112.5024 111.03 111.4251 106.9908 107.0993 107.5241 111.1702 112.342 111.0244 106.8627 107.7428 107.4625 123.683 114.9281 121.3748 121.1143 108.2189 130.6482 121.4354 123.0169 115.5449 110.9998 111.1767 112.9 107.2916 107.1371 107.0519 110.5405 112.6951 111.7725 107.3159 106.9651 107.265 106.8016 110.3758 104.0015 112.4901 113.337 109.4542 117.7668 121.9409 120.292 116.7263 121.359 121.9129 120.0267 116.7213 123.2518 127.9649 109.8701 122.165 115.6028 122.1402 122.2571 109.9667 128.0723 121.961 108.0605 107.8657 107.8667 107.866 107.85 117.038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 16 12 12 12 23 23 20 20 20 23 23 22 22 22 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 24 24 6 6 8 8 24 24 6 6 7 7 25 25 7 7 32 32 11 11 11 15 15 15 11 11 11 14 14 14 2 2 39 39 40 40 16 16 19 19 16 16 18 18 17 17 41 41 1 1 17 17 4 4 18 18 19 19 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">12 12 16 16 16 20 20 23 23 23 22 22 23 23 23 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 8 17 39 40 18 22 5 43 44 20 21 4 43 44 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 25 12 25 13 32 13 32 13 32 2 3 2 3 2 3 14 15 14 15 33 34 35 33 34 35 36 37 38 36 37 38 18 19 18 19 18 19 20 41 20 41 1 21 1 21 4 22 4 22 22 42 22 42 5 21 5 21 5 20 5 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">6.8433 -174.5669 123.413 0.8381 -116.4701 -179.7526 0.153 -0.2442 116.1247 -116.5948 -0.1517 179.8315 0.2436 -116.1251 116.6051 -142.6798 2.6492 3.1833 148.5123 0.2564 143.8101 -141.4078 2.1459 -41.0886 78.7885 -161.383 28.1203 147.9974 -92.174 170.8801 -69.2428 50.5858 -94.8303 24.8715 145.2386 -163.5766 -43.8748 76.4923 52.5603 172.2621 -67.3708 136.7381 -6.4624 -3.0993 -146.2998 82.8033 -98.5472 154.8587 -26.4918 -63.8771 114.7725 137.6236 -43.9678 -152.6409 25.7678 -7.4039 171.0047 178.6377 -0.7159 0.0721 -179.2815 114.3651 -126.2846 -5.9514 -66.2357 53.1147 173.4479 82.7222 -157.1969 -36.3029 -96.6665 23.4144 144.3084 113.8028 -66.3769 -124.9555 54.8649 -0.1212 179.6991 179.5188 -0.9628 -0.3046 179.2138 0.1199 -179.7648 179.9358 0.0511 -179.7871 0.3178 0.6974 -179.1977 -179.6935 0.2735 0.1947 -179.8383 -0.0008 -179.9852 179.9113 -0.0732 179.8337 -0.1849 -0.1332 179.8482</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16110 NPrTT= 81132 LenC2= 13040 LenP2D= 40535.</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= 273 RedAO= T EigKep= 3.96D-04 NBF= 273</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273</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 20 out of a maximum of 240</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="126">0.00115 0.00140 0.00219 0.00476 0.00670 0.00736 0.00981 0.01013 0.01042 0.01398 0.01475 0.01788 0.01812 0.01903 0.01943 0.01952 0.02025 0.02045 0.02066 0.02130 0.02152 0.02231 0.02275 0.02370 0.02705 0.02942 0.04054 0.04145 0.04780 0.05558 0.05641 0.05825 0.05865 0.06786 0.07082 0.07094 0.07274 0.07399 0.07446 0.07615 0.09564 0.09803 0.09979 0.11312 0.11511 0.11766 0.12100 0.14137 0.15265 0.15597 0.15951 0.15991 0.15996 0.15997 0.16001 0.16002 0.16012 0.16018 0.16042 0.16053 0.16092 0.16116 0.16194 0.16294 0.18024 0.18270 0.18824 0.22338 0.22862 0.23051 0.23280 0.23708 0.24227 0.24522 0.24638 0.24914 0.24966 0.25209 0.25277 0.25744 0.26646 0.29130 0.29369 0.30885 0.31408 0.31513 0.32032 0.32449 0.32868 0.33087 0.33127 0.33406 0.33482 0.33644 0.33735 0.33771 0.33831 0.33871 0.33893 0.33902 0.33912 0.33945 0.33983 0.34006 0.34051 0.34110 0.34191 0.34810 0.34903 0.35027 0.35105 0.35252 0.35553 0.36707 0.37714 0.38649 0.40289 0.42525 0.45288 0.45696 0.47342 0.48365 0.49944 0.53212 0.60037 0.94049</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.45000822D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122781 0.00000103 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">3.70899 2.66478 2.83531 2.37678 2.67688 2.81155 2.67095 2.81784 2.90672 2.95334 2.88603 2.88871 2.96495 2.80654 2.07138 2.79626 2.06643 2.08325 2.09089 2.09209 2.09098 2.08552 2.08967 2.58377 2.07902 2.87238 2.86946 2.09493 2.09494 2.08618 2.09417 2.09466 2.08160 2.84978 2.08657 2.08573 2.70020 2.68231 2.63240 2.06612 2.68188 2.66527 2.63794 2.06246 2.08910 2.08021 2.02800 1.83558 1.83404 2.05752 2.09101 2.08807 2.01369 1.98267 2.16519 1.97181 2.09596 1.94663 2.02306 2.13340 2.01486 2.06433 2.04549 1.99056 1.95342 1.91517 1.93020 1.89557 1.88448 1.88320 1.92555 1.96878 1.92144 1.88201 1.88493 1.87848 2.21212 2.02505 2.04602 2.14343 1.91972 2.21999 2.10418 2.17857 2.00044 1.93887 1.93684 1.95330 1.85891 1.88600 1.88628 1.92714 1.92963 1.98142 1.85808 1.87990 1.88267 1.89268 1.88386 1.86593 1.97610 1.93618 1.90509 2.07203 2.14347 2.06768 2.06778 2.09922 2.11615 2.09733 2.03526 2.15059 2.23203 1.92681 2.12398 2.02966 2.12818 2.12534 1.93103 2.22513 2.12665 1.87621 1.90412 1.90360 1.90028 1.90066 1.97640 0.03180 -3.11934 2.51349 0.36651 -1.68101 -3.05221 0.11855 -0.18669 1.87133 -2.24489 -0.11574 3.05506 0.18569 -1.87482 2.24578 -2.47212 0.13300 0.06909 2.67421 -0.02638 2.52993 -2.49125 0.06505 -0.60569 1.50003 -2.70764 0.62427 2.72998 -1.47768 3.10037 -1.07711 0.99842 -1.44375 0.66219 2.76073 -2.65604 -0.55010 1.54844 1.12155 -3.05569 -0.95715 2.32106 -0.17160 -0.13109 -2.62375 2.62114 -0.52152 -2.39353 0.74699 0.03010 -3.11256 2.39620 -0.75546 -2.67972 0.45180 -0.16747 2.96405 -3.13607 0.00480 0.00660 -3.13571 2.12361 -2.09498 0.01379 -1.01733 1.04727 -3.12715 2.15774 -2.07381 0.04468 -0.98454 1.06710 -3.09760 1.78739 -1.35562 -2.40561 0.73456 -0.25675 2.88343 -3.13715 -0.00348 0.00579 3.13947 -0.00133 3.13763 3.13884 -0.00538 -3.11186 -0.00240 0.03772 -3.13600 3.14029 -0.00621 0.00124 3.13792 -0.00162 3.11268 -3.11616 -0.00186 3.11183 0.00242 -0.02486 -3.13427</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="230">3.70901 2.66489 2.83497 2.37667 2.67689 2.81158 2.67095 2.81779 2.90676 2.95336 2.88604 2.88864 2.96482 2.80640 2.07136 2.79632 2.06642 2.08326 2.09088 2.09209 2.09100 2.08554 2.08965 2.58376 2.07907 2.87244 2.86943 2.09493 2.09492 2.08617 2.09414 2.09470 2.08163 2.84984 2.08659 2.08577 2.70015 2.68236 2.63242 2.06612 2.68188 2.66524 2.63797 2.06245 2.08910 2.08021 2.02803 1.83557 1.83405 2.05739 2.09072 2.08794 2.01418 1.98275 2.16487 1.97178 2.09573 1.94686 2.02330 2.13320 2.01493 2.06442 2.04566 1.99048 1.95346 1.91514 1.93027 1.89550 1.88446 1.88321 1.92564 1.96877 1.92135 1.88199 1.88499 1.87844 2.21235 2.02485 2.04598 2.14339 1.91969 2.22006 2.10416 2.17868 2.00035 1.93889 1.93682 1.95325 1.85894 1.88599 1.88633 1.92717 1.92961 1.98149 1.85811 1.87987 1.88256 1.89268 1.88399 1.86610 1.97603 1.93613 1.90493 2.07207 2.14341 2.06770 2.06778 2.09924 2.11614 2.09729 2.03531 2.15058 2.23202 1.92681 2.12398 2.02964 2.12820 2.12533 1.93103 2.22510 2.12668 1.87622 1.90412 1.90356 1.90030 1.90066 1.97642 0.03192 -3.11936 2.51328 0.36630 -1.68118 -3.05234 0.11846 -0.18660 1.87145 -2.24477 -0.11573 3.05513 0.18562 -1.87490 2.24568 -2.47240 0.13258 0.06824 2.67321 -0.02601 2.52989 -2.49159 0.06432 -0.60608 1.49955 -2.70808 0.62370 2.72933 -1.47830 3.10064 -1.07692 0.99863 -1.44143 0.66455 2.76298 -2.65377 -0.54779 1.55063 1.12325 -3.05395 -0.95553 2.32162 -0.17128 -0.13096 -2.62387 2.62150 -0.52110 -2.39339 0.74720 0.03068 -3.11191 2.39537 -0.75644 -2.68052 0.45085 -0.16795 2.96342 -3.13586 0.00462 0.00675 -3.13596 2.12103 -2.09753 0.01124 -1.01956 1.04507 -3.12935 2.15650 -2.07500 0.04339 -0.98614 1.06554 -3.09925 1.78773 -1.35533 -2.40515 0.73498 -0.25659 2.88354 -3.13716 -0.00347 0.00584 3.13953 -0.00133 3.13776 3.13880 -0.00530 -3.11192 -0.00250 0.03765 -3.13611 3.14027 -0.00622 0.00110 3.13780 -0.00158 3.11268 -3.11608 -0.00182 3.11186 0.00251 -0.02485 -3.13420</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">0.000109 0.000013 0.007033 0.001228</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">-2.776635e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 12 16 12 20 23 22 23 7 8 9 10 8 11 24 12 25 26 27 28 29 30 31 13 32 14 15 33 34 35 36 37 38 17 39 40 18 19 20 41 21 22 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.9627 1.4101 1.5004 1.2577 1.4165 1.4878 1.4134 1.4911 1.5382 1.5628 1.5272 1.5286 1.569 1.4852 1.0961 1.4797 1.0935 1.1024 1.1065 1.1071 1.1065 1.1036 1.1058 1.3673 1.1002 1.52 1.5185 1.1086 1.1086 1.104 1.1082 1.1084 1.1015 1.508 1.1042 1.1037 1.4289 1.4194 1.393 1.0933 1.4192 1.4104 1.3959 1.0914 1.1055 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">12 20 22 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 2 2 3 11 11 14 13 13 13 33 33 34 13 13 13 36 36 37 2 2 2 17 17 39 16 16 18 17 17 20 1 1 17 4 4 18 19 19 22 5 5 20 4 4 4 5 5 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">16 23 23 9 10 9 10 10 11 24 11 24 24 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 3 8 8 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 18 19 19 20 41 41 17 21 21 18 22 22 22 42 42 20 21 21 5 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">116.1956 105.171 105.0829 117.8874 119.806 119.6376 115.376 113.5985 124.0564 112.9764 120.0898 111.5337 115.9126 122.2348 115.443 118.2772 117.198 114.0506 111.9226 109.7312 110.5923 108.6081 107.9726 107.8997 110.3257 112.8031 110.0905 107.8313 107.9986 107.6288 126.7452 116.0267 117.2281 122.8096 109.992 127.1959 120.5606 124.8226 114.6167 111.0891 110.9726 111.9157 106.5079 108.0598 108.0762 110.4169 110.5594 113.5269 106.4602 107.7101 107.8689 108.4423 107.9372 106.9101 113.2222 110.9347 109.1538 118.7188 122.8116 118.4695 118.4753 120.2763 121.2467 120.1683 116.6121 123.2195 127.8856 110.3979 121.6953 116.2911 121.9355 121.7728 110.6397 127.4906 121.8483 107.4988 109.0982 109.0681 108.8779 108.9 113.2394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">16 16 12 12 12 23 23 20 20 20 23 23 22 22 22 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 24 24 6 6 8 8 24 24 6 6 7 7 25 25 7 7 32 32 11 11 11 15 15 15 11 11 11 14 14 14 2 2 39 39 40 40 16 16 19 19 16 16 18 18 17 17 41 41 1 1 17 17 4 4 18 18 19 19 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">12 12 16 16 16 20 20 23 23 23 22 22 23 23 23 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 8 17 39 40 18 22 5 43 44 20 21 4 43 44 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 25 12 25 13 32 13 32 13 32 2 3 2 3 2 3 14 15 14 15 33 34 35 33 34 35 36 37 38 36 37 38 18 19 18 19 18 19 20 41 20 41 1 21 1 21 4 22 4 22 22 42 22 42 5 21 5 21 5 20 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">1.8218 -178.7251 144.0122 20.9993 -96.3147 -174.8789 6.7922 -10.6968 107.2191 -128.6227 -6.6316 175.0421 10.6392 -107.4193 128.674 -141.6418 7.6201 3.9588 153.2207 -1.5113 144.9542 -142.7382 3.7273 -34.7033 85.9452 -155.1361 35.768 156.4165 -84.6648 177.6379 -61.7137 57.205 -82.7211 37.9407 158.1782 -152.1801 -31.5183 88.7192 64.2598 -175.0784 -54.8409 132.987 -9.832 -7.5109 -150.3299 150.1802 -29.8811 -137.1393 42.7994 1.7249 -178.3364 137.2921 -43.2849 -153.5366 25.8864 -9.5953 169.8276 -179.6836 0.275 0.3783 -179.6631 121.6737 -120.0334 0.7899 -58.2889 60.0039 -179.1727 123.6295 -118.8206 2.5598 -56.4098 61.1402 -177.4794 102.4099 -77.6714 -137.8313 42.0875 -14.7106 165.2082 -179.7457 -0.1992 0.332 179.8785 -0.0765 179.773 179.8425 -0.308 -178.2967 -0.1376 2.1614 -179.6795 179.9253 -0.3559 0.0709 179.7897 -0.0931 178.3435 -178.543 -0.1064 178.295 0.1389 -1.4243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.986195"
                                 y3="-2.110944"
                                 z3="0.277778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.059443"
                                 y3="0.569682"
                                 z3="-1.064307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.208249"
                                 y3="-1.223373"
                                 z3="-1.833325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.516559"
                                 y3="1.819136"
                                 z3="-0.2596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.659301"
                                 y3="0.16342"
                                 z3="1.436678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.87527"
                                 y3="-0.769943"
                                 z3="0.852029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.622269"
                                 y3="-0.088933"
                                 z3="-0.296173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.133092"
                                 y3="0.21467"
                                 z3="-0.085865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.592641"
                                 y3="-2.248135"
                                 z3="0.740145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.09335"
                                 y3="-0.308299"
                                 z3="2.272726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.61957"
                                 y3="0.978318"
                                 z3="-0.065571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.155514"
                                 y3="-0.279814"
                                 z3="-1.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.901983"
                                 y3="0.742464"
                                 z3="0.257071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.87753"
                                 y3="1.862336"
                                 z3="0.450101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.458193"
                                 y3="-0.63561"
                                 z3="0.433882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.090044"
                                 y3="0.206751"
                                 z3="-1.880921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.27578"
                                 y3="0.140605"
                                 z3="-0.957695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.310108"
                                 y3="1.100882"
                                 z3="-1.137368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.377979"
                                 y3="-0.82465"
                                 z3="0.044534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.387585"
                                 y3="1.014525"
                                 z3="-0.289202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.482642"
                                 y3="-0.915384"
                                 z3="0.925021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.474213"
                                 y3="0.017729"
                                 z3="0.73249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.351065"
                                 y3="1.307929"
                                 z3="0.833242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.873635"
                                 y3="-0.718153"
                                 z3="-1.168524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.850235"
                                 y3="1.192164"
                                 z3="0.336882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.278416"
                                 y3="-2.542191"
                                 z3="-0.275539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.483987"
                                 y3="-2.838711"
                                 z3="0.98338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.794371"
                                 y3="-2.556677"
                                 z3="1.426825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.857989"
                                 y3="-0.915022"
                                 z3="2.773506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.430137"
                                 y3="0.735654"
                                 z3="2.325406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.168175"
                                 y3="-0.38592"
                                 z3="2.858459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.245619"
                                 y3="1.99283"
                                 z3="-0.199006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.217572"
                                 y3="1.912844"
                                 z3="1.493733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.768905"
                                 y3="1.724883"
                                 z3="-0.177548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.455758"
                                 y3="2.844089"
                                 z3="0.199529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.728768"
                                 y3="-1.070349"
                                 z3="-0.539439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.358094"
                                 y3="-0.65144"
                                 z3="1.059823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.727048"
                                 y3="-1.314301"
                                 z3="0.896303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.904204"
                                 y3="-0.757301"
                                 z3="-2.404914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.158507"
                                 y3="1.022324"
                                 z3="-2.623841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.242548"
                                 y3="1.86869"
                                 z3="-1.904784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.54251"
                                 y3="-1.675126"
                                 z3="1.703161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.427819"
                                 y3="2.095072"
                                 z3="1.595063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.290056"
                                 y3="0.941981"
                                 z3="0.397255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H21BrO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0941999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.174950 0.000000 3.171770 2.264109 0.000000 6.021503 5.770657 7.546954 0.000000 5.324819 6.254919 7.731711 2.374685 0.000000 4.127827 3.660030 3.193068 8.852222 8.605340 0.000000 5.065164 3.703719 3.078520 9.335965 9.445316 1.529755 0.000000 3.907770 2.320216 2.444774 7.818034 7.939909 1.549173 1.534292 0.000000 3.611187 4.196812 3.096680 9.126955 8.625271 1.509122 2.606960 2.637970 0.000000 4.885902 4.594696 4.609840 9.223296 8.805135 1.509654 2.631942 2.599720 2.522395 0.000000 6.409838 4.686066 4.428262 10.172794 10.419981 2.634576 1.478787 2.601181 3.894563 3.074470 0.000000 3.125997 1.386775 1.211231 7.041887 7.276689 2.629435 2.594027 1.476464 3.039229 3.868847 3.821379 0.000000 7.455827 5.992593 5.501401 11.480822 11.635723 3.435454 2.488854 3.821088 4.486512 3.613224 1.343245 5.034908 0.000000 8.812197 7.102865 6.846633 12.414467 12.689830 4.807133 3.867958 5.050916 5.944777 4.727963 2.479070 6.297487 1.497687 0.000000 7.590777 6.681415 5.748705 12.243422 12.185143 3.609741 2.978976 4.438424 4.199586 3.848460 2.496948 5.524838 1.496569 2.532951 0.000000 3.168987 1.455987 2.707336 4.982219 5.646809 4.913925 4.980437 3.689295 5.143794 5.917672 6.040737 2.434678 7.331196 8.465038 7.940011 0.000000 2.873829 2.376708 3.842606 3.715838 4.145088 5.535117 5.939468 4.494855 5.682452 6.282093 7.003106 3.458967 8.289373 9.419625 8.878135 1.504225 0.000000 4.209399 3.411947 5.128554 2.480885 3.608775 6.761404 7.083863 5.614219 7.041549 7.390454 8.002722 4.674602 9.323923 10.338657 10.045095 2.506197 1.422761 0.000000 1.909455 3.019059 4.067722 4.114947 3.698841 5.315230 6.054778 4.631085 5.217015 5.930169 7.226929 3.746644 8.429638 9.646182 8.846766 2.535733 1.395215 2.444060 0.000000 4.653974 4.535938 6.221403 1.386671 2.306578 7.565434 8.085507 6.572697 7.773549 8.017339 9.010003 5.746289 10.307650 11.321138 10.994394 3.749646 2.381247 1.373972 2.744533 0.000000 2.842628 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6.444722 8.217122 3.163812 0.000000 3.339134 3.902531 2.304612 8.932137 8.559169 2.183691 2.797292 2.767197 1.103096 3.485405 4.233093 2.649437 4.919641 6.409232 4.648534 4.634701 5.329487 6.726539 4.973370 7.555527 6.105541 7.291592 9.514240 2.582491 3.808386 0.000000 4.583672 5.247634 3.965114 10.210307 9.634209 2.160461 3.036059 3.505900 1.096559 2.866705 4.118198 4.026109 4.381671 5.822402 3.741858 6.196839 6.768974 8.134967 6.269013 8.855989 7.227483 8.459027 10.674522 3.046191 4.397165 1.768107 0.000000 3.041469 4.357733 3.570689 8.685705 7.934498 2.165907 3.521320 3.175426 1.097252 2.730952 4.764996 3.443091 5.396771 6.805892 5.140785 5.186287 5.433912 6.782959 4.724315 7.342671 5.549100 6.812108 9.035245 3.799914 3.904472 1.769902 1.769460 0.000000 5.578979 5.600188 5.323448 10.225336 9.671037 2.163067 3.187619 3.525263 2.740958 1.097072 3.496441 4.745866 3.641101 4.714823 3.508985 6.885136 7.256675 8.410732 6.807551 9.005155 7.569793 8.629100 10.626896 3.946974 3.795846 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6.243749 6.236651 6.799063 8.762918 5.633861 9.855677 11.075244 10.134383 4.733043 3.461450 3.978547 2.197837 3.452229 1.089171 2.162413 4.188479 8.010092 6.258576 6.208884 7.158469 5.416253 7.516035 7.403841 5.967302 8.816297 11.344459 11.960152 11.074727 10.530630 10.967451 9.311601 4.967831 5.628735 5.066150 0.000000 7.002648 7.175210 9.004191 2.084781 2.084942 9.762575 10.457099 8.924720 10.048036 9.843174 11.227183 8.383317 12.475728 13.356550 13.223247 6.643799 5.251280 4.263181 5.227822 2.980032 4.264489 2.979255 1.098115 11.030485 8.421665 10.040014 11.088745 9.448359 10.781801 9.978012 9.035630 10.823651 13.646984 14.311749 12.980566 13.699335 14.067026 12.643294 7.392305 6.834880 4.737735 4.748798 0.000000 7.005233 7.502660 9.049057 2.084742 2.084687 10.318496 10.982826 9.463514 10.390482 10.625239 11.918671 8.659679 13.194292 14.197547 13.838515 6.646111 5.255574 4.268525 5.232007 2.983425 4.269045 2.982549 1.098047 11.394547 9.143914 10.205281 11.433161 9.789149 11.548763 10.894167 9.863011 11.598776 14.581362 15.090250 13.878203 14.193460 14.749450 13.220622 7.177661 6.835888 4.747683 4.753813 1.872916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5016801 0.0906570 0.0856290</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-10.01574 -9.98247 -9.97963 -9.96089 -9.95462 -9.93007 -9.92654 -9.92376 -9.92185 -9.90994 -9.90525 -9.90042 -9.88229 -9.88202 -9.88137 -9.87988 -9.87313 -1.05816 -1.01810 -0.97147 -0.93703 -0.81903 -0.80648 -0.76343 -0.73425 -0.72825 -0.69376 -0.67751 -0.66230 -0.63284 -0.62435 -0.61932 -0.61062 -0.58227 -0.57925 -0.55286 -0.50674 -0.48932 -0.48656 -0.48376 -0.47631 -0.47174 -0.45702 -0.43706 -0.43024 -0.41832 -0.41638 -0.40292 -0.40042 -0.39656 -0.39112 -0.38148 -0.37684 -0.37610 -0.37135 -0.35426 -0.35180 -0.34579 -0.34113 -0.33793 -0.33657 -0.33183 -0.33064 -0.32591 -0.32228 -0.31856 -0.31391 -0.30246 -0.29406 -0.28842 -0.25899 -0.25493 -0.24948 -0.24750 -0.24431 -0.22907 -0.22125 -0.19466 -0.18830</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.04894 -0.04330 -0.03180 -0.02760 -0.00989 0.02797 0.03529 0.04451 0.04661 0.06315 0.07647 0.07872 0.08324 0.09058 0.09521 0.10235 0.10744 0.11038 0.11844 0.12299 0.12890 0.13332 0.13830 0.14333 0.14622 0.14924 0.15428 0.16225 0.16430 0.17142 0.17511 0.17600 0.18171 0.18609 0.18749 0.19331 0.19628 0.20387 0.20587 0.21016 0.21266 0.21652 0.21890 0.22485 0.23358 0.23773 0.23913 0.24882 0.25167 0.26181 0.26604 0.26827 0.27908 0.28164 0.28592 0.29263 0.30443 0.31133 0.31378 0.31920 0.32309 0.32578 0.33141 0.33955 0.34734 0.35379 0.36009 0.36630 0.37096 0.37665 0.37963 0.38284 0.39150 0.39654 0.40019 0.40271 0.40938 0.42062 0.42496 0.42989 0.43526 0.43836 0.44227 0.44783 0.45423 0.46298 0.47151 0.47864 0.48225 0.49165 0.50421 0.51315 0.51829 0.52539 0.52934 0.54054 0.55054 0.56437 0.56569 0.58004 0.59183 0.60335 0.61023 0.62439 0.62947 0.64207 0.65989 0.66987 0.68996 0.70149 0.74323 0.74985 0.77196 0.78336 0.78713 0.79834 0.80586 0.81704 0.83095 0.83568 0.86803 0.87264 0.88597 0.89701 0.90334 0.91627 0.92882 0.94432 0.94699 0.97682 0.97880 0.98787 1.00436 1.01585 1.02519 1.04803 1.06097 1.06757 1.08520 1.09172 1.09896 1.10344 1.11532 1.12209 1.14006 1.14384 1.16026 1.16358 1.16882 1.18297 1.18977 1.23662 1.24548 1.26600 1.29491 1.30781 1.31138 1.31976 1.33073 1.37554 1.42801 1.48214 1.68088 1.75030 1.76066 1.81101 8.96801 22.27287 22.37066 22.44548 22.45039 22.49745 22.54702 22.54951 22.61196 22.62059 22.64033 22.65550 22.66414 22.67114 22.68737 22.69309 22.70961 22.77687 22.78555 41.52219 41.53665 41.54135 41.59821</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="273">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273</array>
                     <array dataType="xsd:string"
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                             rows="273">1.21403 0.79305 1.15046 1.16422 1.36208 0.32181 0.36781 0.52139 0.02045 0.02120 0.03326 1.13236 0.85927 0.94801 0.89502 1.01779 1.20400 1.21583 0.19433 0.37621 0.41367 1.13242 0.85923 0.97015 0.83852 1.25413 1.08157 1.08502 0.42476 0.26621 0.30733 1.13234 0.85931 0.95070 0.89775 1.04607 1.21605 1.17099 0.23240 0.40145 0.34150 1.13235 0.85930 0.95103 0.89763 1.05871 1.15055 1.22335 0.24772 0.31984 0.40302 1.17430 0.81406 0.73998 0.42394 0.87080 0.87001 0.85405 0.09311 -0.09730 -0.08581 1.17421 0.81414 0.73349 0.55334 0.83555 0.91774 0.91204 0.03204 0.08597 0.16535 1.17416 0.81407 0.72724 0.61372 0.85854 0.92325 0.90363 0.06366 0.18835 0.14323 1.17418 0.81424 0.72209 0.73085 0.92414 0.86632 0.94899 0.21439 0.13567 0.24917 1.17420 0.81426 0.72637 0.71278 0.92792 0.93044 0.87400 0.22612 0.22820 0.15116 1.17436 0.81400 0.74873 0.50342 0.91314 0.90614 0.80785 0.06374 0.21244 0.23899 1.17456 0.81386 0.80592 0.22120 0.83337 0.80585 0.83810 0.05905 0.08816 0.10771 1.17442 0.81406 0.75775 0.33420 0.92127 0.88323 0.76613 -0.05612 -0.21274 0.17716 1.17419 0.81428 0.72638 0.72521 0.91560 0.90346 0.92187 0.21922 0.19748 0.23229 1.17417 0.81426 0.72412 0.73550 0.92906 0.89533 0.92338 0.23197 0.16652 0.23282 1.17432 0.81405 0.73748 0.71710 0.76208 0.99074 0.86826 0.05141 0.29726 0.13183 1.17431 0.81398 0.75347 0.34219 0.88841 0.86433 0.86303 -0.07379 -0.26473 -0.11752 1.17427 0.81405 0.74512 0.55007 0.88355 0.88875 0.88394 0.16669 0.22269 0.23626 1.17440 0.81388 0.73290 0.77361 0.83136 0.83288 0.90571 0.10811 0.07144 0.19207 1.17434 0.81391 0.77325 0.29494 0.83567 0.82654 0.92041 0.00590 0.09363 0.07248 1.17427 0.81407 0.74694 0.51339 0.87380 0.89247 0.89244 0.04250 0.16699 0.18398 1.17434 0.81392 0.77370 0.30339 0.81295 0.92631 0.84153 0.00412 0.06188 0.11576 1.17459 0.81395 0.77998 0.61032 0.87984 0.81461 0.81641 0.08936 0.11638 0.12140 0.50828 0.22986 0.50790 0.22690 0.50692 0.22398 0.51387 0.27132 0.51409 0.26678 0.51305 0.27219 0.51279 0.25235 0.51282 0.25713 0.52033 0.24559 0.51166 0.26302 0.51161 0.26539 0.51426 0.25265 0.50921 0.25680 0.51380 0.26069 0.51240 0.24379 0.49995 0.22641 0.51551 0.24963 0.51273 0.21624 0.50876 0.21659 0.51642 0.24116 0.51643 0.24103</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8770 1.9205 1.4282</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.5776 -146.6817 -145.2068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3747 2.7730 -2.8354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.9111 -11.1930 -9.7181 -5.3747 2.7730 -2.8354</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.6051 56.2146 -33.0996 -13.9481 52.1806 29.0306 -27.9288 28.0478 2.8221 -15.5602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11915.7075 -1506.4815 -1093.4345 -128.0806 -242.4753 197.2122 74.5088 -85.0664 54.5802 -2508.7813 -2506.3818 -420.2506 146.7580 -77.8843 32.2677</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="-1.812264"
                                 y3="-2.631148"
                                 z3="0.548662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.143208"
                                 y3="0.106866"
                                 z3="-0.469182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.535042"
                                 y3="-1.574889"
                                 z3="-1.321782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.206576"
                                 y3="2.285467"
                                 z3="-0.825314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.094306"
                                 y3="0.672717"
                                 z3="0.718119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.038902"
                                 y3="-1.196019"
                                 z3="1.482757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.784083"
                                 y3="-0.41519"
                                 z3="0.386863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.242555"
                                 y3="-0.197596"
                                 z3="0.581949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.855017"
                                 y3="-2.699694"
                                 z3="1.288971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.188648"
                                 y3="-0.781431"
                                 z3="2.946461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.732744"
                                 y3="0.695384"
                                 z3="0.655861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.328951"
                                 y3="-0.656124"
                                 z3="-0.487933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.81147"
                                 y3="1.052043"
                                 z3="-0.104782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.697772"
                                 y3="2.21566"
                                 z3="0.30856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.232704"
                                 y3="0.361455"
                                 z3="-1.38983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.898609"
                                 y3="-0.263176"
                                 z3="-1.483497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.258825"
                                 y3="-0.083587"
                                 z3="-0.857601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.022426"
                                 y3="1.07592"
                                 z3="-1.195488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.815904"
                                 y3="-1.018834"
                                 z3="0.053289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.275917"
                                 y3="1.239417"
                                 z3="-0.610265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.092824"
                                 y3="-0.856205"
                                 z3="0.650891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.800082"
                                 y3="0.293525"
                                 z3="0.295143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.308655"
                                 y3="2.030929"
                                 z3="0.141225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.995591"
                                 y3="-1.021216"
                                 z3="-0.501671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.926424"
                                 y3="0.727547"
                                 z3="1.071773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.708194"
                                 y3="-2.963119"
                                 z3="0.228617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.745929"
                                 y3="-3.236638"
                                 z3="1.666067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.975076"
                                 y3="-3.060591"
                                 z3="1.855624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.112828"
                                 y3="-1.212872"
                                 z3="3.375516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.233834"
                                 y3="0.313327"
                                 z3="3.078449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.331267"
                                 y3="-1.154795"
                                 z3="3.536629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.538583"
                                 y3="1.287135"
                                 z3="1.562782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.748877"
                                 y3="1.889111"
                                 z3="0.440885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.708398"
                                 y3="3.003062"
                                 z3="-0.471743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.360473"
                                 y3="2.674945"
                                 z3="1.254082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.282677"
                                 y3="1.091133"
                                 z3="-2.222385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.249752"
                                 y3="-0.066945"
                                 z3="-1.286188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.55367"
                                 y3="-0.450116"
                                 z3="-1.695851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.702783"
                                 y3="-1.299792"
                                 z3="-1.809468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.766661"
                                 y3="0.417524"
                                 z3="-2.342242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.620996"
                                 y3="1.816459"
                                 z3="-1.892526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.502471"
                                 y3="-1.590718"
                                 z3="1.346481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.255859"
                                 y3="2.77753"
                                 z3="0.954824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.268817"
                                 y3="2.042242"
                                 z3="-0.397033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H21BrO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0941999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.515195 0.000000 3.977273 2.343593 0.000000 6.130438 5.787341 7.784487 0.000000 5.411111 6.374672 8.210961 2.402335 0.000000 5.144505 3.727280 3.204774 9.243151 9.353733 0.000000 6.021275 3.776417 3.053286 9.465457 9.943633 1.538172 0.000000 4.729148 2.367453 2.453916 7.977189 8.383271 1.562841 1.568985 0.000000 4.726126 4.280396 3.134254 9.711401 9.580679 1.527221 2.626008 2.671233 0.000000 5.846367 4.661587 4.645630 9.701130 9.656774 1.528639 2.653341 2.612828 2.557013 0.000000 7.342645 4.761924 4.392097 10.174101 10.827252 2.670256 1.485157 2.646491 3.931061 3.132421 0.000000 3.852594 1.410138 1.257739 7.174949 7.637088 2.664402 2.617440 1.479719 3.108447 3.907587 3.836750 0.000000 8.492009 5.758068 5.164272 11.110258 11.940208 3.906559 2.550448 3.843222 4.975811 4.421641 1.367273 4.812237 0.000000 9.796424 6.929229 6.609090 11.958430 12.891302 5.138641 3.926460 5.074200 6.315748 5.315546 2.508624 6.140504 1.519996 0.000000 8.799712 6.163957 5.081544 11.613683 12.509816 4.569229 3.123389 4.485726 5.287284 5.419952 2.558562 5.088780 1.518452 2.557126 0.000000 3.251419 1.500383 2.769369 5.048501 5.719989 5.017256 5.044697 3.759958 5.264306 6.049693 6.099822 2.471352 6.975373 8.189085 7.159230 0.000000 2.943987 2.440677 4.102788 3.781891 4.214950 5.897516 6.178624 4.727338 6.132142 6.680781 7.195791 3.651929 8.184501 9.320253 8.519824 1.508040 0.000000 4.271874 3.389369 5.273827 2.523994 3.641554 7.005312 7.145334 5.700978 7.414319 7.693044 7.982165 4.736569 8.901007 9.901688 9.284700 2.527196 1.428884 0.000000 1.962714 3.208820 4.596820 4.172009 3.748501 6.029389 6.635925 5.151886 6.042479 6.669442 7.764260 4.195748 8.873845 10.051725 9.266343 2.570749 1.419417 2.447466 0.000000 4.732227 4.564126 6.495677 1.416543 2.322130 7.988659 8.288281 6.780624 8.365041 8.511983 9.113453 5.917988 10.101783 11.055277 10.574009 3.798227 2.424907 1.393004 2.769772 0.000000 2.891683 4.486206 6.006732 3.645508 2.519534 7.188115 7.893661 6.369894 7.216516 7.635121 8.960921 5.543699 10.114717 11.224550 10.595460 3.887198 2.497207 2.878885 1.419191 2.452686 0.000000 4.188680 5.005512 6.799942 2.321314 1.413404 8.067145 8.613859 7.065564 8.279347 8.485565 9.548108 6.251406 10.646141 11.657420 11.160919 4.323767 2.815851 2.448303 2.391180 1.410399 1.395940 0.000000 6.489877 6.760263 8.755907 1.487806 1.491138 9.979465 10.387839 8.847811 10.376368 10.294537 11.133779 8.120906 12.162080 13.008816 12.744291 6.096822 4.676533 3.673983 4.637682 2.307218 3.674943 2.306092 0.000000 6.117700 4.014284 2.652063 9.783597 10.303558 2.209923 1.096128 2.219395 2.706398 3.549403 2.197724 2.691552 2.784483 4.293673 2.775839 5.048941 6.334315 7.357440 6.834066 8.575553 8.171786 8.929015 10.765983 0.000000 5.052947 2.437139 3.344174 7.543590 8.028710 2.259784 2.286011 1.093506 3.557449 2.717476 2.837155 2.168917 4.072243 5.055961 4.973687 3.935957 4.679395 5.454627 5.155273 6.446728 6.238330 6.785087 8.389354 3.132946 0.000000 4.543916 4.060897 2.388976 9.555208 9.536400 2.192002 2.770293 2.826620 1.102406 3.518134 4.203092 2.781723 5.085568 6.537804 5.108261 4.819757 5.843188 7.154153 5.858895 8.194074 7.132409 8.184397 10.307848 2.441659 3.865630 0.000000 5.701642 5.358909 4.071446 10.809624 10.630705 2.167398 3.098127 3.559666 1.106451 2.824537 4.177932 4.140115 5.078893 6.346949 5.335619 6.350825 7.236553 8.520404 7.111777 9.463972 8.254883 9.347501 11.452819 3.109584 4.402107 1.793870 0.000000 4.029456 4.335118 3.535087 9.345795 8.963617 2.178849 3.525324 3.144922 1.107086 2.803079 4.811602 3.419239 5.956079 7.248178 6.353799 5.218556 5.843805 7.169032 5.510959 7.977819 6.567352 7.719323 9.873345 3.714615 3.868692 1.787208 1.789649 0.000000 6.716348 5.681663 5.370349 10.804473 10.714606 2.176267 3.110694 3.511798 2.854190 1.106499 3.379684 4.794391 4.486391 5.276646 5.448018 7.044604 7.732563 8.777500 7.686494 9.605791 8.653527 9.549759 11.383769 3.883691 3.721938 3.865143 2.674408 3.208445 0.000000 6.366542 4.709594 5.080677 9.506273 9.628837 2.205075 2.842207 2.734261 3.524773 1.103611 2.874305 4.157823 4.162075 4.825974 5.381547 6.182297 6.768998 7.615042 6.893880 8.417875 7.806457 8.502410 10.130970 3.895964 2.430565 4.374121 3.854778 3.803037 1.786103 0.000000 5.317558 4.735601 4.941115 9.363815 9.070506 2.172749 3.546649 3.107127 2.777228 1.105803 4.181995 4.177369 5.499257 6.391148 6.464536 6.035624 6.444043 7.485389 6.216552 8.159894 7.048801 7.966241 9.814574 4.369861 3.127719 3.788806 3.135976 2.566069 1.789774 1.783238 0.000000 7.530912 4.984098 5.053033 10.083044 10.684067 2.901982 2.202263 2.904858 4.336377 2.831229 1.100169 4.275912 2.110990 2.664082 3.527725 6.422331 7.344514 8.051181 7.853951 9.078536 8.940170 9.476541 10.965246 3.144088 2.716174 4.816116 4.593853 5.055694 3.117260 2.224391 3.838143 0.000000 10.576378 7.864529 7.329259 13.023214 13.899287 5.726027 4.586100 5.890146 6.762118 5.848538 3.250885 6.968240 2.179904 1.108587 2.825603 9.116721 10.282592 10.925198 10.964533 12.088122 12.157580 12.650830 14.061441 4.842063 5.970612 6.999834 6.618003 7.735490 5.608494 5.461268 6.942585 3.453551 0.000000 10.265828 7.175631 6.960159 11.941799 13.067345 5.909108 4.579658 5.594482 7.104230 6.196382 3.240382 6.506025 2.178443 1.108597 2.836769 8.340175 9.491437 9.946186 10.351988 11.125863 11.524784 11.847988 13.067687 4.853353 5.516129 7.217164 7.230513 8.036719 6.269967 5.648994 7.246661 3.433918 1.776619 0.000000 9.769640 6.943993 6.926828 11.758920 12.626071 5.105829 4.115675 5.065619 6.416866 4.987099 2.631735 6.280672 2.186715 1.103958 3.515513 8.295852 9.293062 9.828329 9.964527 10.893545 11.050080 11.452017 12.734206 4.726197 4.846275 6.795475 6.477066 7.244993 4.966640 4.322201 6.009278 2.310973 1.790667 1.790861 0.000000 9.330710 6.460309 5.518949 11.635342 12.728368 5.429661 3.914097 5.084063 6.200713 6.308445 3.292903 5.531784 2.169748 2.800455 1.108186 7.345134 8.729253 9.361607 9.613264 10.681987 10.940698 11.393054 12.845681 3.557196 5.473629 5.934754 6.347027 7.240331 6.430644 6.164354 7.336490 4.172262 3.143170 2.627063 3.821038 0.000000 9.594891 7.155465 5.910421 12.684887 13.514001 5.164603 3.864096 5.345935 5.733804 5.909177 3.269255 6.003352 2.171752 2.838695 1.108447 8.153112 9.518246 10.335957 10.198908 11.619144 11.533831 12.158497 13.793803 3.480757 5.876140 5.595374 5.571314 6.830454 5.734538 5.943253 6.973842 4.159399 2.656701 3.222007 3.842102 1.775624 0.000000 8.003232 5.575665 4.189799 11.136613 11.948361 4.121162 2.733195 4.026862 4.610042 5.220551 2.741649 4.398836 2.203280 3.526046 1.101537 6.458479 7.865881 8.725168 8.569288 10.032637 9.936144 10.569637 12.257455 2.044464 4.712064 4.256230 4.726005 5.677489 5.326967 5.362687 6.185410 3.829769 3.854421 3.841390 4.372532 1.784416 1.786432 0.000000 2.926471 2.119140 2.306811 5.840102 6.272799 4.984949 5.073298 3.950788 4.921178 6.166911 6.293133 2.507729 7.132501 8.462426 7.144005 1.104164 2.192367 3.376643 2.830916 4.544552 4.212187 4.874003 6.806226 4.884941 4.395951 4.307576 5.968396 4.868700 7.076844 6.480033 6.148759 6.748049 9.309336 8.673503 8.664493 7.394841 8.064524 6.314908 0.000000 4.329551 2.105403 3.210745 5.050062 6.149369 5.631735 5.371284 4.240831 6.001608 6.712103 6.269711 2.997126 6.977152 8.122672 7.064088 1.103723 2.163752 2.614767 3.464259 3.998766 4.652375 4.820753 6.283660 5.304405 4.359394 5.487502 7.055700 6.102169 7.691577 6.737856 6.828650 6.644625 9.078863 8.127747 8.296115 7.082463 8.100175 6.412269 1.799194 0.000000 5.137573 3.548160 5.394408 2.836218 4.493050 7.245826 7.155481 5.816663 7.778449 7.994797 7.863115 4.867096 8.653718 9.583506 8.986531 2.731080 2.193721 1.093346 3.444281 2.171621 3.972201 3.442912 4.216749 7.332537 5.536409 7.466182 8.873280 7.678419 9.070474 7.826176 7.926474 7.967365 10.629409 9.511269 9.555360 8.939256 10.067101 8.485352 3.660254 2.365972 0.000000 2.992695 5.268848 6.600866 4.498585 2.837590 7.552924 8.424352 6.929695 7.440818 7.897353 9.538994 6.184175 10.745591 11.874815 11.249104 4.770635 3.487602 3.970277 2.200887 3.448165 1.091405 2.178131 4.222709 8.715334 6.839628 7.424742 8.417083 6.661709 8.859070 8.153252 7.189350 9.490494 12.768118 12.251218 11.670816 11.672555 12.139504 10.568005 4.947957 5.621031 5.063592 0.000000 7.011727 7.078722 9.210029 2.124151 2.124233 10.122272 10.550663 9.011851 10.635775 10.287446 11.188124 8.449904 12.236034 12.981908 12.934413 6.625061 5.239004 4.239625 5.201773 2.955583 4.239709 2.953769 1.105507 11.029238 8.435987 10.669428 11.692385 10.131308 11.370697 10.031768 9.791202 10.913793 14.042296 13.044460 12.620298 13.044290 13.982658 12.526323 7.423108 6.824337 4.716280 4.723279 0.000000 7.246301 7.660874 9.562778 2.120241 2.120999 10.966723 11.349892 9.820462 11.305776 11.336253 12.122709 9.011717 13.120968 13.985476 13.641912 6.861115 5.461803 4.427544 5.422306 3.106033 4.425615 3.103510 1.100799 11.674014 9.404162 11.179706 12.387396 10.796431 12.424562 11.197044 10.856166 11.992737 15.041831 14.010399 13.743508 13.706915 14.697894 13.126879 7.501797 6.978652 4.887711 4.887833 1.842349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3707724 0.0867795 0.0772633</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= 253 253 253 254 254 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16110 NPrTT= 81132 LenC2= 12832 LenP2D= 39508.</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= 273 RedAO= T EigKep= 4.47D-04 NBF= 273</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273</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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44.</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">-1010.97444711867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.03341968613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058972567461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.30103148475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267611798625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.17024839993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.130783084821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.28505389407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.114805494138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41357013590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128516241835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41436199276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000791856859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41460972603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247733268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41470451395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094787918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471423733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009723383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471443013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471447294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471447711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471447787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471447795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.41471447795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1011.41471448</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.988454431055e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.023929386832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.178928962945e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=709966877.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      245501 IEndB=      245501 NGot=   939524096 MDV=   239842495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   239842495 LenY=   239767525</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=  37401 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">-3.45031517e-01 7.55592160e-01 5.61911732e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006501222 -0.016542579 0.006167131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000829151 0.016460613 0.010953094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015401235 -0.052406948 -0.039805218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007319596 0.013177025 -0.007435122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007855717 -0.007504409 0.012780224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000496381 -0.006109360 0.000370238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372188 -0.004559578 -0.006642036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109137 0.004663765 -0.002844616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432753 -0.008937483 -0.007861194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049519 0.007989389 0.004461660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014613096 0.005219925 -0.001999227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002920854 0.043317758 0.028915817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011727572 0.006898363 0.003768468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003170952 0.008306135 -0.001047235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001797421 -0.011373992 0.002220431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004301489 -0.001461535 -0.009789113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761472 0.009536739 -0.017690150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004858449 -0.002007627 -0.001411172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007310423 -0.002177737 0.006135175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759558 -0.014544239 0.013576824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617345 -0.005809737 0.002971048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003852368 0.014037574 -0.016405540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006391007 0.003024124 0.001619968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006962125 -0.002700071 0.003611530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003483243 -0.004624977 -0.000719972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000757801 0.000829042 -0.000474146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006123360 -0.002325473 0.002972616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003821534 -0.000733143 0.004905804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199957 -0.004306399 0.002058086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217078 0.003895976 -0.000600106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912079 -0.001955588 0.002246167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002631011 0.008235891 0.000040378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003560004 -0.000769614 0.005549344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005811625 -0.001292287 -0.002190368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400005 0.003448536 -0.001230368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002455855 -0.003213925 -0.004611333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004870879 0.001884854 0.002496500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002608670 -0.002529115 -0.000014018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367735 0.003713398 0.002566760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007170261 -0.002953377 -0.000490676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592143 0.001896455 -0.002508838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020961 -0.001137619 0.000928494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007212513 0.002061410 0.001540766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006192091 0.003379840 0.002913923</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052406948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009560950</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">-1011.43720530780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743676724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231459440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743672278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743717480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743721927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743723449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743723485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743723505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743723505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1011.43743724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.976965328671e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.918659341237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.126958975932e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=709966877.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      245501 IEndB=      245501 NGot=   939524096 MDV=   239842495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   239842495 LenY=   239767525</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=  37401 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="273">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273</array>
                     <array dataType="xsd:string" dictRef="x:label" size="273">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="273">-18.825665 -18.823987 -18.797107 -18.750399 -10.029984 -10.019818 -9.988040 -9.984512 -9.972400 -9.958156 -9.939650 -9.934830 -9.932188 -9.928150 -9.914801 -9.912309 -9.907185 -9.892158 -9.888474 -9.886306 -9.885947 -9.878056 -1.042984 -0.994077 -0.959708 -0.919294 -0.816363 -0.800463 -0.758920 -0.728702 -0.726541 -0.692942 -0.672501 -0.658841 -0.632368 -0.621413 -0.618933 -0.611979 -0.583398 -0.577239 -0.552809 -0.505109 -0.486073 -0.480600 -0.475935 -0.475500 -0.473423 -0.456106 -0.436155 -0.428827 -0.417861 -0.416642 -0.403488 -0.397404 -0.393312 -0.380648 -0.380109 -0.377685 -0.374140 -0.368932 -0.352498 -0.348583 -0.343560 -0.338639 -0.336590 -0.335919 -0.331130 -0.328168 -0.324027 -0.322612 -0.317738 -0.315208 -0.305966 -0.296034 -0.284641 -0.276558 -0.261131 -0.255872 -0.249015 -0.241153 -0.233272 -0.220838 -0.195947 -0.189915 -0.058335 -0.052810 -0.051597 -0.043519 -0.003591 0.015487 0.033140 0.041557 0.046065 0.054716 0.064405 0.069227 0.084545 0.093204 0.094102 0.099131 0.100896 0.104265 0.111261 0.118624 0.121733 0.128078 0.129511 0.133385 0.140658 0.148124 0.148867 0.152018 0.160391 0.163413 0.167136 0.170358 0.174406 0.179977 0.185590 0.193769 0.194262 0.197913 0.202946 0.205209 0.212057 0.213515 0.220800 0.225105 0.230728 0.233987 0.234621 0.240744 0.242546 0.248770 0.253822 0.258888 0.267953 0.270803 0.283213 0.287240 0.291350 0.299031 0.303329 0.307223 0.315258 0.319719 0.326999 0.334903 0.338200 0.341878 0.346863 0.353872 0.362234 0.368845 0.370461 0.371561 0.376208 0.382256 0.385740 0.392716 0.400949 0.404292 0.412824 0.415446 0.422222 0.425511 0.428919 0.432507 0.439492 0.444701 0.452726 0.455790 0.466726 0.471062 0.483498 0.490202 0.503286 0.505101 0.515570 0.529967 0.536877 0.544802 0.553417 0.556737 0.569239 0.592428 0.601785 0.611220 0.620680 0.629455 0.656435 0.671728 0.686650 0.692692 0.738038 0.742300 0.747519 0.751355 0.784575 0.790686 0.793425 0.803648 0.829444 0.839073 0.849859 0.861054 0.866643 0.875307 0.879018 0.906343 0.926238 0.937113 0.947342 0.962586 0.971785 0.993547 0.999043 1.005016 1.016994 1.038032 1.046930 1.053043 1.061454 1.068858 1.088037 1.093799 1.107379 1.120314 1.122827 1.132311 1.144614 1.148128 1.155656 1.163277 1.178164 1.194370 1.209008 1.226393 1.289881 1.298649 1.306949 1.326243 1.358493 1.380416 1.426039 1.442732 1.670896 1.727694 1.744098 1.792547 8.119975 22.263806 22.354876 22.442409 22.446139 22.489707 22.533642 22.551180 22.603449 22.606574 22.638833 22.642388 22.650137 22.659775 22.672961 22.676257 22.686415 22.766514 22.773486 41.511790 41.515204 41.531212 41.583322</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="273">29.116357 29.116387 29.115723 29.116994 15.959622 15.956999 15.953783 15.953591 15.956821 15.957420 15.955213 15.954078 15.954158 15.959234 15.954818 15.956063 15.957626 15.955259 15.956479 15.956325 15.956193 15.956097 2.306455 2.474103 2.815191 2.788952 1.464696 1.455200 0.988271 1.565738 1.532028 1.522283 1.602361 1.516881 1.584963 1.374368 1.446436 1.666678 1.609274 1.629987 1.776934 1.540301 1.374463 1.624296 1.245289 1.259044 1.696429 1.444584 1.390775 1.434980 1.217687 1.278506 1.256558 1.732654 1.629618 1.468705 0.919855 1.124825 1.196189 1.200925 1.450426 1.195661 1.416310 1.305717 2.215674 1.005589 1.219661 1.600291 2.223588 1.142023 1.263940 1.366463 1.238433 2.012739 1.350411 1.255927 1.122845 0.873610 2.320602 1.496867 1.455922 2.283747 1.879606 1.320498 1.668787 1.648518 1.561947 2.099753 1.629268 2.128443 1.534093 1.156958 0.669212 0.939005 1.926028 1.682013 1.112453 1.343300 1.290055 1.531500 1.396933 1.239504 1.176918 1.481804 1.174254 1.448342 1.338781 1.079686 1.244735 1.150523 1.102611 1.254684 1.303415 0.968931 1.604126 1.455367 1.840840 1.169846 1.493218 1.460905 1.299198 1.280216 1.244276 1.288693 1.097821 1.267273 1.489463 1.028928 1.641592 1.644179 1.679343 1.336764 1.500549 1.362686 1.677066 1.484193 1.741997 1.655339 1.621442 1.446177 1.339997 1.415260 1.402180 1.428482 1.584894 1.601860 1.452127 1.463297 1.706017 1.476583 1.618664 1.672265 2.020107 1.855449 2.260909 2.247752 1.955113 2.054018 2.155200 2.210799 1.918289 1.889660 2.054401 1.835357 1.821105 1.765872 1.669700 1.785299 1.765414 2.228551 1.980378 2.015071 2.050156 1.526897 1.716692 1.709733 2.550498 2.311201 1.846031 1.979244 2.087591 2.085728 1.913791 2.397668 2.647838 2.215922 3.224517 2.153728 2.113222 1.949172 2.177676 2.196364 1.894580 2.023759 2.565403 2.376260 2.430502 2.208739 2.452726 2.683985 2.453282 2.457802 2.831324 2.254714 2.779727 2.888586 2.791052 2.986952 2.790557 2.961861 2.885852 2.880094 3.075194 2.679270 2.934579 3.051004 3.005439 2.958489 2.871348 2.783930 2.871318 2.846002 2.754113 2.647913 2.771498 2.873492 2.765846 2.577667 2.853339 2.706978 2.824170 2.805956 2.746415 2.841589 2.752925 2.660250 2.752835 2.742109 2.720710 2.817561 2.761738 2.644505 2.850626 2.889944 3.004098 2.859897 5.045745 5.336570 5.516545 5.441220 3.567285 57.404062 57.417280 57.394724 57.405104 57.404928 57.415109 57.403734 57.395471 57.392739 57.399749 57.390320 57.392678 57.399811 57.385364 57.381407 57.390922 57.383045 57.396508 105.846836 105.846573 105.838641 105.838469</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.976965328671D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9894.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 07:58:54 2017</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.030236 -0.256494 -0.219338 -0.248569 -0.243515 0.342854 -0.223874 -0.409857 -0.780048 -0.765438 -0.382823 0.252231 0.440640 -0.829992 -0.827133 -0.544534 0.756325 -0.565403 -0.436351 0.188930 -0.300830 0.172093 -0.216829 0.261867 0.265198 0.269095 0.214811 0.219126 0.214766 0.234860 0.230048 0.234084 0.225324 0.223000 0.233089 0.233988 0.225511 0.243809 0.273641 0.234861 0.271036 0.274648 0.242419 0.242541</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="273">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.008743 -0.271551 -0.271699 -0.262144 -0.257700 0.316912 -0.273270 -0.380982 -0.744786 -0.736944 -0.262691 0.286605 0.358228 -0.791371 -0.794474 -0.482657 0.685284 -0.516981 -0.419750 0.193488 -0.288033 0.184468 -0.202237 0.258134 0.263978 0.261320 0.211447 0.213632 0.220212 0.212032 0.225199 0.195406 0.216617 0.218081 0.227391 0.220174 0.220423 0.236883 0.270646 0.227662 0.265928 0.274537 0.238621 0.245219</array>
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               <property>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1013 1.2806 -2.6497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7579 -9.6640 -7.0939 -6.1013 1.2806 -2.6497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.7029 87.3403 -48.2993 -21.6142 112.6989 -14.3832 0.8613 33.0178 3.2886 -14.6881</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12739.9569 -2151.4146 -1225.0930 -266.6559 -394.1703 142.7530 224.5627 -262.5178 205.9715 -2534.9133 -2606.3721 -551.9746 117.3788 -137.8120 85.9240</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">-1011.4374372</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.811E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.629E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.4590882,-7.184913,-5.2741751,-4.5361517,0.9521198,-1.9699567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21Br1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2963074 1.0649026 0.4129882</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="-1.81226367"
                        y3="-2.63114823"
                        z3="0.54866173">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003148 0.000011701 -0.000009116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000051424 -0.000010480 -0.000037322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012867 0.000093372 0.000057769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000031 -0.000000667 0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001305 0.000012335 -0.000008704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051200 0.000020702 0.000109889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005472 0.000031600 -0.000013218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000064127 0.000029231 -0.000070051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009109 0.000026544 -0.000017871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000042663 -0.000045141 -0.000044426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012385 -0.000040615 -0.000003569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000040 -0.000117368 -0.000041887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027122 0.000013071 -0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011960 0.000013600 0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011679 0.000030339 0.000015660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000045837 0.000004111 0.000054185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010775 0.000067961 -0.000025887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000029344 -0.000026499 -0.000003775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004530 -0.000042024 0.000038433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018080 -0.000003428 0.000015642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014879 -0.000021633 -0.000006548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002779 0.000021685 -0.000009605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001475 -0.000019672 0.000013126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000309 -0.000021735 0.000009674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000136 -0.000000440 0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000292 -0.000008124 -0.000007644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001645 -0.000000783 -0.000012679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001210 -0.000009193 -0.000006795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010779 0.000011314 0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009110 0.000005752 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004577 -0.000008022 -0.000008746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011649 0.000000115 0.000018248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004372 -0.000001459 0.000013228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005066 -0.000006355 0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007097 0.000002123 -0.000003377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007885 -0.000002489 0.000009175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007354 -0.000004503 -0.000006457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010604 0.000004850 -0.000005332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000403 0.000003481 -0.000018355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002513 0.000000293 -0.000010769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000006605 0.000000217 0.000001938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005619 -0.000000289 -0.000004691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002293 -0.000005940 0.000003077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003200 -0.000007537 -0.000001621</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14320797"
                        y3="0.10686621"
                        z3="-0.46918204"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.53504206"
                        y3="-1.57488927"
                        z3="-1.32178177"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.20657569"
                        y3="2.28546707"
                        z3="-0.82531439"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.09430558"
                        y3="0.6727173"
                        z3="0.71811909"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.03890195"
                        y3="-1.19601928"
                        z3="1.48275677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.78408318"
                        y3="-0.41518981"
                        z3="0.38686319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.24255538"
                        y3="-0.19759581"
                        z3="0.58194921"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85501729"
                        y3="-2.69969389"
                        z3="1.28897076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1886478"
                        y3="-0.78143135"
                        z3="2.94646078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.73274405"
                        y3="0.69538424"
                        z3="0.65586123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32895064"
                        y3="-0.65612352"
                        z3="-0.48793259"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.81147044"
                        y3="1.05204332"
                        z3="-0.1047824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.6977724"
                        y3="2.21566026"
                        z3="0.30856002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.23270404"
                        y3="0.36145469"
                        z3="-1.3898299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8986094"
                        y3="-0.26317555"
                        z3="-1.4834972"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.25882491"
                        y3="-0.08358739"
                        z3="-0.85760115"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.02242556"
                        y3="1.07591968"
                        z3="-1.19548828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.81590439"
                        y3="-1.01883445"
                        z3="0.05328874"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27591737"
                        y3="1.23941651"
                        z3="-0.61026535"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.09282432"
                        y3="-0.85620495"
                        z3="0.65089145"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.80008162"
                        y3="0.29352484"
                        z3="0.2951433"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.30865517"
                        y3="2.03092914"
                        z3="0.14122489"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99559091"
                        y3="-1.02121628"
                        z3="-0.50167054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.92642429"
                        y3="0.72754728"
                        z3="1.07177313"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.70819411"
                        y3="-2.96311889"
                        z3="0.22861737"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7459291"
                        y3="-3.23663813"
                        z3="1.66606694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.975076"
                        y3="-3.06059072"
                        z3="1.85562352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.11282831"
                        y3="-1.21287239"
                        z3="3.37551616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.23383418"
                        y3="0.31332692"
                        z3="3.07844858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.33126712"
                        y3="-1.15479485"
                        z3="3.5366295"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.53858285"
                        y3="1.28713468"
                        z3="1.56278158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.74887693"
                        y3="1.88911105"
                        z3="0.44088546"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.70839807"
                        y3="3.00306223"
                        z3="-0.47174273"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.36047267"
                        y3="2.67494468"
                        z3="1.25408155"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.28267741"
                        y3="1.09113265"
                        z3="-2.22238511"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.24975207"
                        y3="-0.06694482"
                        z3="-1.28618778"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.55367002"
                        y3="-0.45011644"
                        z3="-1.69585062"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.70278267"
                        y3="-1.2997918"
                        z3="-1.80946797"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.76666054"
                        y3="0.41752362"
                        z3="-2.34224164"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.62099561"
                        y3="1.81645907"
                        z3="-1.89252588"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.50247075"
                        y3="-1.59071804"
                        z3="1.34648073"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.25585949"
                        y3="2.7775303"
                        z3="0.95482439"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.26881652"
                        y3="2.04224213"
                        z3="-0.39703269"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0941999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21BrO4)]</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="-1.81226"
                        y3="-2.63115"
                        z3="0.54866"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14321"
                        y3="0.10687"
                        z3="-0.46918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.53504"
                        y3="-1.57489"
                        z3="-1.32178"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.20658"
                        y3="2.28547"
                        z3="-0.82531"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.09431"
                        y3="0.67272"
                        z3="0.71812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0389"
                        y3="-1.19602"
                        z3="1.48276"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.78408"
                        y3="-0.41519"
                        z3="0.38686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.24256"
                        y3="-0.1976"
                        z3="0.58195"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85502"
                        y3="-2.69969"
                        z3="1.28897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18865"
                        y3="-0.78143"
                        z3="2.94646"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.73274"
                        y3="0.69538"
                        z3="0.65586"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32895"
                        y3="-0.65612"
                        z3="-0.48793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.81147"
                        y3="1.05204"
                        z3="-0.10478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.69777"
                        y3="2.21566"
                        z3="0.30856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.2327"
                        y3="0.36146"
                        z3="-1.38983"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.89861"
                        y3="-0.26318"
                        z3="-1.4835"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.25882"
                        y3="-0.08359"
                        z3="-0.8576"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.02243"
                        y3="1.07592"
                        z3="-1.19549"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8159"
                        y3="-1.01883"
                        z3="0.05329"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27592"
                        y3="1.23942"
                        z3="-0.61027"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.09282"
                        y3="-0.85621"
                        z3="0.65089"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.80008"
                        y3="0.29353"
                        z3="0.29514"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.30865"
                        y3="2.03093"
                        z3="0.14123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99559"
                        y3="-1.02122"
                        z3="-0.50167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.92642"
                        y3="0.72755"
                        z3="1.07177"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.70819"
                        y3="-2.96312"
                        z3="0.22862"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.74593"
                        y3="-3.23664"
                        z3="1.66607"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.97508"
                        y3="-3.06059"
                        z3="1.85562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.11283"
                        y3="-1.21287"
                        z3="3.37552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.23383"
                        y3="0.31333"
                        z3="3.07845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.33127"
                        y3="-1.1548"
                        z3="3.53663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.53858"
                        y3="1.28714"
                        z3="1.56278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.74888"
                        y3="1.88911"
                        z3="0.44089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.7084"
                        y3="3.00306"
                        z3="-0.47174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.36047"
                        y3="2.67495"
                        z3="1.25408"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.28268"
                        y3="1.09113"
                        z3="-2.22239"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.24975"
                        y3="-0.06695"
                        z3="-1.28619"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.55367"
                        y3="-0.45012"
                        z3="-1.69585"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.70278"
                        y3="-1.29979"
                        z3="-1.80947"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.76666"
                        y3="0.41752"
                        z3="-2.34224"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.6210"
                        y3="1.81646"
                        z3="-1.89253"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.50247"
                        y3="-1.59072"
                        z3="1.34648"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.25586"
                        y3="2.77753"
                        z3="0.95482"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.26882"
                        y3="2.04224"
                        z3="-0.39703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C18H21BrO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0941999999997</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/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/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-18520.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=000225885-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000163 0.000048 0.086178 0.026014</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.184574e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1782.5664225957</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">273</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">631</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">273</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-1.812264"
                                 y3="-2.631148"
                                 z3="0.548662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.143208"
                                 y3="0.106866"
                                 z3="-0.469182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.535042"
                                 y3="-1.574889"
                                 z3="-1.321782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.206576"
                                 y3="2.285467"
                                 z3="-0.825314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.094306"
                                 y3="0.672717"
                                 z3="0.718119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.038902"
                                 y3="-1.196019"
                                 z3="1.482757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.784083"
                                 y3="-0.41519"
                                 z3="0.386863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.242555"
                                 y3="-0.197596"
                                 z3="0.581949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.855017"
                                 y3="-2.699694"
                                 z3="1.288971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.188648"
                                 y3="-0.781431"
                                 z3="2.946461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.732744"
                                 y3="0.695384"
                                 z3="0.655861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.328951"
                                 y3="-0.656124"
                                 z3="-0.487933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.81147"
                                 y3="1.052043"
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                                 id="a40"
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                                 id="a41"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H21BrO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0941999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.721938 3.865144 2.674408 3.208445 0.000000 6.366542 4.709595 5.080678 9.506273 9.628838 2.205075 2.842208 2.734262 3.524774 1.103611 2.874305 4.157823 4.162075 4.825974 5.381548 6.182297 6.768998 7.615043 6.893880 8.417875 7.806456 8.502411 10.130969 3.895964 2.430565 4.374121 3.854778 3.803038 1.786103 0.000000 5.317557 4.735601 4.941114 9.363815 9.070506 2.172749 3.546649 3.107126 2.777228 1.105803 4.181995 4.177369 5.499256 6.391147 6.464536 6.035623 6.444043 7.485389 6.216551 8.159893 7.048800 7.966241 9.814574 4.369861 3.127719 3.788806 3.135975 2.566069 1.789774 1.783238 0.000000 7.530912 4.984098 5.053034 10.083045 10.684067 2.901982 2.202264 2.904859 4.336378 2.831229 1.100170 4.275912 2.110990 2.664081 3.527725 6.422331 7.344514 8.051181 7.853951 9.078536 8.940170 9.476541 10.965246 3.144088 2.716174 4.816117 4.593854 5.055694 3.117260 2.224392 3.838143 0.000000 10.576378 7.864529 7.329259 13.023215 13.899287 5.726027 4.586100 5.890147 6.762119 5.848538 3.250886 6.968240 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9.613263 10.681986 10.940697 11.393054 12.845681 3.557195 5.473629 5.934753 6.347027 7.240331 6.430644 6.164355 7.336489 4.172262 3.143170 2.627063 3.821039 0.000000 9.594892 7.155465 5.910421 12.684887 13.514001 5.164603 3.864096 5.345936 5.733804 5.909177 3.269255 6.003351 2.171753 2.838695 1.108447 8.153111 9.518246 10.335957 10.198908 11.619144 11.533830 12.158497 13.793802 3.480756 5.876140 5.595374 5.571314 6.830454 5.734538 5.943253 6.973842 4.159399 2.656701 3.222007 3.842102 1.775625 0.000000 8.003232 5.575665 4.189799 11.136613 11.948362 4.121162 2.733195 4.026863 4.610042 5.220552 2.741649 4.398836 2.203280 3.526045 1.101537 6.458479 7.865881 8.725169 8.569288 10.032637 9.936144 10.569638 12.257454 2.044464 4.712064 4.256230 4.726005 5.677490 5.326968 5.362688 6.185410 3.829769 3.854421 3.841390 4.372533 1.784415 1.786432 0.000000 2.926471 2.119140 2.306811 5.840102 6.272799 4.984949 5.073298 3.950788 4.921178 6.166911 6.293133 2.507729 7.132501 8.462426 7.144006 1.104164 2.192367 3.376644 2.830915 4.544552 4.212186 4.874003 6.806226 4.884942 4.395951 4.307576 5.968396 4.868700 7.076844 6.480034 6.148759 6.748050 9.309337 8.673504 8.664494 7.394841 8.064524 6.314908 0.000000 4.329551 2.105403 3.210745 5.050062 6.149369 5.631736 5.371285 4.240831 6.001609 6.712104 6.269712 2.997127 6.977152 8.122672 7.064088 1.103724 2.163752 2.614767 3.464259 3.998766 4.652375 4.820753 6.283660 5.304406 4.359394 5.487502 7.055700 6.102170 7.691577 6.737856 6.828651 6.644626 9.078863 8.127748 8.296116 7.082463 8.100175 6.412270 1.799195 0.000000 5.137573 3.548160 5.394408 2.836218 4.493050 7.245827 7.155481 5.816663 7.778450 7.994798 7.863115 4.867097 8.653718 9.583506 8.986531 2.731081 2.193721 1.093346 3.444281 2.171620 3.972201 3.442911 4.216749 7.332537 5.536409 7.466182 8.873281 7.678419 9.070474 7.826176 7.926474 7.967365 10.629410 9.511269 9.555361 8.939256 10.067101 8.485353 3.660254 2.365972 0.000000 2.992695 5.268848 6.600867 4.498585 2.837590 7.552924 8.424352 6.929695 7.440817 7.897354 9.538994 6.184175 10.745591 11.874815 11.249105 4.770636 3.487602 3.970277 2.200887 3.448166 1.091405 2.178131 4.222709 8.715335 6.839628 7.424742 8.417083 6.661709 8.859070 8.153252 7.189350 9.490494 12.768118 12.251218 11.670817 11.672555 12.139505 10.568005 4.947957 5.621031 5.063593 0.000000 7.011726 7.078721 9.210028 2.124150 2.124233 10.122272 10.550662 9.011851 10.635774 10.287445 11.188123 8.449904 12.236033 12.981907 12.934412 6.625061 5.239003 4.239623 5.201772 2.955582 4.239708 2.953768 1.105506 11.029237 8.435986 10.669427 11.692384 10.131307 11.370696 10.031767 9.791202 10.913793 14.042295 13.044459 12.620298 13.044289 13.982657 12.526322 7.423107 6.824336 4.716279 4.723278 0.000000 7.246301 7.660875 9.562778 2.120241 2.120999 10.966723 11.349893 9.820462 11.305776 11.336254 12.122709 9.011718 13.120968 13.985476 13.641912 6.861116 5.461803 4.427544 5.422307 3.106034 4.425615 3.103510 1.100800 11.674014 9.404162 11.179706 12.387396 10.796431 12.424562 11.197044 10.856167 11.992738 15.041831 14.010400 13.743509 13.706915 14.697895 13.126879 7.501798 6.978652 4.887711 4.887833 1.842349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21BrO4</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="1.636319"
                                 y3="2.310927"
                                 z3="-0.266876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.244746"
                                 y3="-0.65367"
                                 z3="-0.438213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.628714"
                                 y3="0.646294"
                                 z3="-1.81195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.143478"
                                 y3="-2.706769"
                                 z3="0.056905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.954522"
                                 y3="-0.673638"
                                 z3="1.046753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.224525"
                                 y3="1.121615"
                                 z3="0.926304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.920149"
                                 y3="0.021426"
                                 z3="0.106753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.383568"
                                 y3="-0.087939"
                                 z3="0.404533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.054519"
                                 y3="2.494634"
                                 z3="0.279526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.419747"
                                 y3="1.178787"
                                 z3="2.441347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.862391"
                                 y3="-0.972949"
                                 z3="0.680417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.439415"
                                 y3="0.037215"
                                 z3="-0.727933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.908855"
                                 y3="-1.573896"
                                 z3="0.037604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.793111"
                                 y3="-2.572345"
                                 z3="0.766698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.294233"
                                 y3="-1.326936"
                                 z3="-1.41022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.826792"
                                 y3="-0.592276"
                                 z3="-1.486633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.166587"
                                 y3="-0.536025"
                                 z3="-0.796727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.957313"
                                 y3="-1.724555"
                                 z3="-0.734601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.678611"
                                 y3="0.648935"
                                 z3="-0.206432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.191663"
                                 y3="-1.668195"
                                 z3="-0.091436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.935928"
                                 y3="0.710524"
                                 z3="0.448901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.670842"
                                 y3="-0.475609"
                                 z3="0.489383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.207464"
                                 y3="-2.13834"
                                 z3="0.927759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.108676"
                                 y3="0.316216"
                                 z3="-0.932021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.072175"
                                 y3="-0.807324"
                                 z3="1.166948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.874275"
                                 y3="2.419053"
                                 z3="-0.805417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.965337"
                                 y3="3.100731"
                                 z3="0.444731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.199967"
                                 y3="3.034601"
                                 z3="0.730983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.364187"
                                 y3="1.699979"
                                 z3="2.687781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.454572"
                                 y3="0.178444"
                                 z3="2.906169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.588732"
                                 y3="1.737367"
                                 z3="2.910606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.692038"
                                 y3="-1.248876"
                                 z3="1.73171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.852566"
                                 y3="-2.246032"
                                 z3="0.760239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.765659"
                                 y3="-3.563208"
                                 z3="0.270287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.482881"
                                 y3="-2.706992"
                                 z3="1.81758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.305058"
                                 y3="-2.28012"
                                 z3="-1.975374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.320041"
                                 y3="-0.911939"
                                 z3="-1.474638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.616048"
                                 y3="-0.634618"
                                 z3="-1.933808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.628361"
                                 y3="0.286806"
                                 z3="-2.124613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.734298"
                                 y3="-1.509012"
                                 z3="-2.094288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.590683"
                                 y3="-2.65435"
                                 z3="-1.17785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.310903"
                                 y3="1.634339"
                                 z3="0.892889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.136418"
                                 y3="-2.596295"
                                 z3="1.931439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.185947"
                                 y3="-2.293381"
                                 z3="0.447869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H21BrO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0941999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21BrO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,18,21,16,23,13,17,7,19,20,22,8,12,6,1,3,2,4,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1/rA:44BrOO1OOCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s13;s2;s16;s17;s1s17;s4s18;s19;s5s20s21;s4s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3707725 0.0867795 0.0772633</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= 16110 NPrTT= 81132 LenC2= 12832 LenP2D= 39508.</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= 273 RedAO= T EigKep= 4.47D-04 NBF= 273</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273</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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44.</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">-1011.02138054382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.03684349999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015462956174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.27836304150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241519541513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.20018659972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.078176441783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.32984223360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.129655633883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43413217689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104289943290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43703361013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002901433236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43735897096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325360832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743184233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072871372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743798501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006142676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743844680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743850600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743852005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743852134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743852143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.43743852150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1011.43743852</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.976965913795e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.918659356157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.126958903661e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=709967329.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      245953 IEndB=      245953 NGot=   939524096 MDV=   239842043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   239842043 LenY=   239767073</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=  37401 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523379 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=709734520.</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= 37401 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.09D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.35D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 6.46D-01 8.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 7.88D-04 3.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.12D-07 3.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 8.85D-12 2.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.03D-15 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 624 with 135 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 238.89 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">324.070 -15.345 226.258 26.395 8.660 166.334</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">491.513 -33.136 423.109 78.815 21.079 299.188</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">PT4278.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 08:17:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.82566 -18.82399 -18.79711 -18.75040 -10.02998 -10.01982 -9.98805 -9.98452 -9.97240 -9.95816 -9.93965 -9.93484 -9.93219 -9.92815 -9.91480 -9.91230 -9.90719 -9.89216 -9.88847 -9.88631 -9.88594 -9.87805 -1.04299 -0.99408 -0.95971 -0.91929 -0.81636 -0.80046 -0.75893 -0.72870 -0.72654 -0.69295 -0.67250 -0.65884 -0.63237 -0.62141 -0.61893 -0.61198 -0.58340 -0.57724 -0.55281 -0.50511 -0.48608 -0.48060 -0.47593 -0.47550 -0.47342 -0.45610 -0.43616 -0.42883 -0.41786 -0.41665 -0.40349 -0.39740 -0.39331 -0.38065 -0.38011 -0.37768 -0.37415 -0.36893 -0.35250 -0.34858 -0.34356 -0.33864 -0.33659 -0.33592 -0.33113 -0.32817 -0.32403 -0.32261 -0.31774 -0.31521 -0.30596 -0.29604 -0.28464 -0.27656 -0.26114 -0.25589 -0.24902 -0.24115 -0.23328 -0.22084 -0.19595 -0.18992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05834 -0.05281 -0.05160 -0.04352 -0.00359 0.01548 0.03315 0.04154 0.04605 0.05471 0.06439 0.06922 0.08455 0.09321 0.09411 0.09913 0.10089 0.10427 0.11126 0.11863 0.12174 0.12809 0.12951 0.13339 0.14066 0.14813 0.14888 0.15202 0.16039 0.16341 0.16714 0.17036 0.17440 0.17997 0.18559 0.19377 0.19427 0.19790 0.20296 0.20520 0.21206 0.21352 0.22080 0.22519 0.23073 0.23399 0.23463 0.24075 0.24255 0.24878 0.25383 0.25891 0.26796 0.27081 0.28321 0.28725 0.29135 0.29903 0.30334 0.30723 0.31525 0.31972 0.32700 0.33490 0.33818 0.34187 0.34687 0.35389 0.36222 0.36885 0.37045 0.37156 0.37621 0.38226 0.38574 0.39272 0.40096 0.40433 0.41283 0.41542 0.42220 0.42553 0.42889 0.43251 0.43951 0.44468 0.45275 0.45579 0.46674 0.47105 0.48349 0.49022 0.50329 0.50511 0.51560 0.52997 0.53689 0.54479 0.55341 0.55674 0.56924 0.59245 0.60180 0.61121 0.62069 0.62947 0.65645 0.67174 0.68664 0.69273 0.73805 0.74229 0.74753 0.75139 0.78462 0.79072 0.79341 0.80364 0.82944 0.83907 0.84988 0.86105 0.86663 0.87530 0.87904 0.90634 0.92624 0.93711 0.94734 0.96259 0.97179 0.99356 0.99906 1.00503 1.01701 1.03806 1.04693 1.05309 1.06147 1.06885 1.08804 1.09380 1.10738 1.12031 1.12282 1.13231 1.14461 1.14812 1.15566 1.16328 1.17817 1.19436 1.20902 1.22639 1.28988 1.29867 1.30696 1.32625 1.35849 1.38042 1.42605 1.44274 1.67091 1.72770 1.74410 1.79251 8.11993 22.26380 22.35488 22.44240 22.44614 22.48970 22.53365 22.55118 22.60345 22.60657 22.63884 22.64238 22.65014 22.65978 22.67296 22.67626 22.68642 22.76651 22.77349 41.51179 41.51520 41.53121 41.58332</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Br O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.008640 -0.271579 -0.271685 -0.262189 -0.257707 0.316881 -0.272974 -0.381249 -0.744734 -0.737003 -0.262761 0.286573 0.358281 -0.791476 -0.794373 -0.482547 0.685319 -0.517125 -0.419501 0.193510 -0.288059 0.184414 -0.202123 0.258068 0.264052 0.261316 0.211422 0.213625 0.220224 0.212054 0.225227 0.195413 0.216635 0.218110 0.227405 0.220128 0.220376 0.236862 0.270613 0.227631 0.265959 0.274547 0.238591 0.245210</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.008640 -0.271579 -0.271685 -0.262189 -0.257707 0.316881 -0.014907 -0.117197 -0.058370 -0.079498 -0.067348 0.286573 0.358281 -0.129326 -0.117007 0.015697 0.685319 -0.251166 -0.419501 0.193510 -0.013512 0.184414 0.281678</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">2.96260207e-01 -8.76749659e-01 7.32249337e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24069772e+02 -1.53450271e+01 2.26257843e+02 2.63948928e+01 8.66047987e+00 1.66334500e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2988 -0.0006 -0.0004 0.0004 0.8547 6.9793 9.6442 15.5998 21.9970</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">9.1109 15.3305 21.5929 29.1556 42.1231 66.8249 80.4960 87.3422 105.3525 114.4867 128.3099 134.7238 157.8651 163.8586 173.5952 186.3539 202.7542 208.5631 236.2596 247.6125 259.0967 271.9581 287.9073 294.6794 318.8794 338.4294 352.7863 375.5009 412.4417 417.0942 443.0479 450.6188 468.2646 501.5723 514.2765 535.1369 623.9557 639.0703 652.5193 678.9252 696.6779 710.9779 725.9665 764.9759 793.1572 805.3895 821.2011 836.7516 849.2117 858.8143 863.0390 885.4756 886.5184 937.8102 947.0277 950.5719 963.2751 970.4828 978.5488 991.5692 995.2454 1013.8616 1037.7466 1053.8114 1068.1549 1072.0100 1075.8264 1082.0519 1110.8407 1124.6135 1125.5495 1165.4696 1168.5654 1196.5184 1199.8480 1236.9263 1243.2648 1259.9192 1287.3303 1322.3625 1336.3426 1360.2042 1369.6742 1385.9098 1388.7377 1390.6924 1401.2083 1402.3522 1413.9075 1421.0936 1454.4195 1463.6580 1465.9017 1466.9281 1470.9274 1472.7552 1475.3494 1476.6556 1485.1549 1485.2167 1490.2224 1604.1425 1619.9854 1621.5656 1685.6462 2956.3219 2965.0519 2972.6651 2978.1762 3009.9239 3017.2842 3026.9969 3031.8758 3055.5972 3065.8589 3076.8080 3081.8133 3082.5289 3090.8483 3096.2595 3096.9072 3111.4445 3122.2546 3151.8730 3171.2801 3193.1244</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.9544 6.3343 3.9113 4.9201 4.3541 2.4336 3.7571 6.0916 2.8924 1.2307 5.4063 3.4371 2.4712 2.1016 2.0439 1.4181 2.8060 3.4146 1.9745 2.5466 5.2296 3.9119 4.1920 4.8038 3.2309 2.9423 4.3406 2.6337 3.2012 2.5120 3.0352 3.7145 3.3562 2.7813 3.5079 5.4042 4.3341 8.0846 7.9639 9.5588 6.7629 4.6045 5.1440 5.6174 5.4505 3.9111 3.5476 8.4954 2.7782 1.5077 1.7449 2.4650 2.1265 3.7192 2.2136 1.4625 1.5667 4.0331 1.4937 1.2730 1.8526 1.7028 1.7320 1.7297 1.5191 3.6376 1.4180 1.5456 2.2669 1.0788 1.7470 2.5413 1.8664 1.7894 1.3279 1.2769 2.4429 5.4202 1.7609 1.6096 1.6240 1.3619 1.6954 2.8928 1.2399 1.2804 1.2417 1.2836 5.8918 2.2961 1.0498 1.0519 2.5247 1.0545 1.0535 1.0469 1.1040 1.0857 1.2938 1.1519 1.0597 8.5799 9.6049 9.3067 6.3249 1.0372 1.0391 1.0372 1.0363 1.0589 1.0573 1.0968 1.0963 1.0989 1.0989 1.0982 1.1070 1.0969 1.0897 1.0982 1.0961 1.1129 1.0877 1.0891 1.0931 1.0937</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0002 0.0009 0.0011 0.0025 0.0046 0.0064 0.0143 0.0274 0.0189 0.0095 0.0524 0.0368 0.0363 0.0332 0.0363 0.0290 0.0680 0.0875 0.0649 0.0920 0.2068 0.1705 0.2047 0.2458 0.1936 0.1986 0.3183 0.2188 0.3208 0.2575 0.3510 0.4444 0.4336 0.4123 0.5466 0.9118 0.9942 1.9454 1.9978 2.5960 1.9340 1.3713 1.5973 1.9368 2.0202 1.4947 1.4096 3.5045 1.1804 0.6552 0.7658 1.1387 0.9847 1.9272 1.1697 0.7786 0.8565 2.2380 0.8427 0.7374 1.0812 1.0313 1.0990 1.1317 1.0212 2.4630 0.9670 1.0662 1.6481 0.8039 1.3040 2.0338 1.5016 1.5094 1.1263 1.1511 2.2247 5.0693 1.7194 1.6583 1.7087 1.4846 1.8740 3.2737 1.4089 1.4590 1.4364 1.4872 6.9397 2.7320 1.3083 1.3277 3.1964 1.3370 1.3429 1.3379 1.4158 1.3949 1.6813 1.4971 1.3865 13.0082 14.8514 14.4184 10.5886 5.3409 5.3824 5.4001 5.4155 5.6521 5.6713 5.9213 5.9372 6.0448 6.0857 6.1252 6.1946 6.1411 6.1334 6.2033 6.1939 6.3481 6.2473 6.3744 6.4771 6.5705</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.1673 0.1518 0.1635 0.2427 0.6595 14.7762 1.5307 0.1334 1.2965 0.5817 0.6256 0.4500 1.7110 0.7826 0.5742 0.2120 3.4183 1.4658 0.3100 2.7867 1.7600 6.2163 5.7536 1.1913 5.9047 1.1956 2.5158 1.0186 8.1108 1.8233 5.6531 7.7487 11.7627 5.1419 9.0516 24.3675 2.1577 10.7249 5.8403 1.0456 9.8804 3.0388 7.3728 17.0903 16.8893 39.9949 7.6341 33.7620 22.6571 31.1232 15.5416 65.7363 8.0501 14.4425 89.4827 12.5025 6.3530 155.9614 75.3040 4.2942 12.1640 24.5394 35.9786 42.6859 8.6578 48.2204 4.2287 5.5876 507.6071 3.7425 2.7403 41.7630 51.7261 36.0049 22.1470 20.9631 51.2836 163.0154 41.4463 14.6832 4.3914 10.7614 109.5494 35.6617 0.7285 49.6702 15.0321 19.4255 27.5256 46.9455 1.9168 18.6443 206.0641 8.5707 10.5936 18.8017 15.4136 2.9764 47.8050 5.0906 14.2930 2.6589 150.1468 10.5772 6.6970 50.4438 65.1977 30.8864 43.1385 124.4195 30.9614 12.1868 40.2253 26.1973 46.7536 22.7748 11.9059 25.3899 31.9965 8.5196 30.4468 28.8747 11.0329 3.9916 1.5289 0.8902</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="126">13.11 22.06 31.07 41.95 60.61 96.15 115.82 125.67 151.58 164.72 184.61 193.84 227.13 235.76 249.76 268.12 291.72 300.08 339.92 356.26 372.78 391.29 414.23 423.98 458.80 486.92 507.58 540.26 593.41 600.10 637.45 648.34 673.73 721.65 739.93 769.94 897.73 919.48 938.83 976.82 1002.36 1022.94 1044.50 1100.63 1141.17 1158.77 1181.52 1203.90 1221.82 1235.64 1241.72 1274.00 1275.50 1349.30 1362.56 1367.66 1385.94 1396.31 1407.91 1426.65 1431.93 1458.72 1493.08 1516.20 1536.83 1542.38 1547.87 1556.83 1598.25 1618.07 1619.41 1676.85 1681.30 1721.52 1726.31 1779.66 1788.78 1812.74 1852.18 1902.58 1922.70 1957.03 1970.65 1994.01 1998.08 2000.89 2016.02 2017.67 2034.30 2044.63 2092.58 2105.87 2109.10 2110.58 2116.33 2118.96 2122.70 2124.58 2136.80 2136.89 2144.09 2308.00 2330.79 2333.07 2425.27 4253.48 4266.04 4277.00 4284.93 4330.60 4341.19 4355.17 4362.19 4396.32 4411.08 4426.83 4434.04 4435.07 4447.04 4454.82 4455.75 4476.67 4492.22 4534.84 4562.76 4594.19</array>
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1011.149374</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">177.810</scalar>
                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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         </module>
      </module>
   </module>
</module>
