<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="0.69567"
                        y3="3.85801"
                        z3="-1.56666"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.89093"
                        y3="-3.89687"
                        z3="-0.64263"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.64687"
                        y3="-1.48828"
                        z3="-0.12546"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-6.86781"
                        y3="-0.11757"
                        z3="0.0186"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.26382"
                        y3="2.82037"
                        z3="1.64537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.25197"
                        y3="-1.22819"
                        z3="-0.14475"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90922"
                        y3="-0.06544"
                        z3="0.09514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18823"
                        y3="1.1539"
                        z3="0.31637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.13327"
                        y3="-1.23996"
                        z3="-0.13391"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88732"
                        y3="-0.07478"
                        z3="0.07058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1821"
                        y3="1.15932"
                        z3="0.31767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.36923"
                        y3="-0.08844"
                        z3="0.05256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.33343"
                        y3="-0.15236"
                        z3="0.10244"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.81467"
                        y3="-2.48647"
                        z3="-0.36533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.94724"
                        y3="2.43131"
                        z3="0.55138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.93045"
                        y3="-1.36801"
                        z3="-0.12565"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.18623"
                        y3="-2.55638"
                        z3="-0.36601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.07288"
                        y3="0.93965"
                        z3="-0.59809"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0682"
                        y3="-1.13569"
                        z3="0.67694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.30732"
                        y3="3.19257"
                        z3="-0.70824"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.46877"
                        y3="0.93348"
                        z3="-0.61213"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.46497"
                        y3="-1.14803"
                        z3="0.67091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.14312"
                        y3="-0.11034"
                        z3="0.0277"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.75392"
                        y3="2.06971"
                        z3="0.50916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.93186"
                        y3="0.73637"
                        z3="0.30626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.71085"
                        y3="-3.49932"
                        z3="-0.54222"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.5332"
                        y3="1.74007"
                        z3="-1.1054"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51555"
                        y3="-1.94602"
                        z3="1.1601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.95597"
                        y3="4.06198"
                        z3="-0.47539"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.84605"
                        y3="2.55526"
                        z3="-1.43591"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.02322"
                        y3="1.72577"
                        z3="-1.11523"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.0147"
                        y3="-1.95553"
                        z3="1.15552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C17H9BrCl3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.4509999999998</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/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/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-20306.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=000270174.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 35 35 35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 3 3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">20 14 16 23 15 9 10 8 9 13 11 15 14 11 12 24 18 19 16 25 17 20 17 26 21 27 22 28 29 30 23 31 23 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.9435 1.7086 1.7206 1.7247 1.2035 1.3853 1.3343 1.4337 1.4262 1.4269 1.3703 1.5044 1.4393 1.4427 1.4821 1.092 1.4055 1.4054 1.3734 1.0906 1.3733 1.5152 1.4226 1.0933 1.396 1.0905 1.3968 1.0934 1.1094 1.1072 1.3977 1.0901 1.3966 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 8 8 9 7 7 11 6 6 7 6 6 11 8 8 10 10 10 18 7 7 16 2 2 9 5 5 8 3 3 13 14 14 16 12 12 21 12 12 22 1 1 1 15 15 29 18 18 23 19 19 23 4 4 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 9 13 13 11 15 15 7 14 14 11 12 12 10 24 24 18 19 19 16 25 25 9 17 17 8 20 20 13 17 17 16 26 26 21 27 27 22 28 28 15 29 30 29 30 30 23 31 31 23 32 32 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">118.8299 116.8449 123.5702 119.5838 120.4233 119.5088 120.0677 122.567 118.6519 118.7809 122.2977 117.7864 119.9158 119.0298 121.8101 119.1579 119.9648 119.9177 120.1154 119.1413 119.9326 120.9159 119.0143 119.8562 121.1295 123.3144 122.0563 114.6232 119.7023 117.6119 122.6858 118.6751 121.5468 119.7776 120.1343 120.2962 119.5652 120.1318 119.814 120.052 110.0076 108.0123 108.0769 110.9886 111.8885 107.7298 118.759 120.6662 120.5744 118.7493 120.5792 120.671 118.8922 119.0046 122.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 9 9 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 11 11 6 6 7 7 6 6 12 12 6 6 11 11 10 10 19 19 10 10 18 18 7 7 25 25 2 2 9 9 5 5 5 8 8 8 3 3 13 13 12 12 27 27 12 12 28 28 18 18 31 31 19 19 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 14 11 12 11 15 11 15 6 14 6 14 16 25 16 25 10 24 10 24 5 20 5 20 2 17 2 17 8 24 8 24 18 19 18 19 21 27 21 27 22 28 22 28 3 17 3 17 16 26 16 26 1 29 30 1 29 30 14 26 14 26 23 31 23 31 23 32 23 32 4 22 4 22 4 21 4 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.173 179.9404 -0.1653 179.941 0.7215 -179.4334 -178.8911 0.954 -0.0947 179.7918 179.5342 -0.5794 -179.7429 1.4107 0.6546 -178.1918 -1.0508 178.4016 179.105 -1.4426 -90.9763 88.1371 88.8693 -92.0172 -0.0218 179.9855 -179.9128 0.0945 0.787 -178.6801 -179.3215 1.2114 -137.2857 42.191 42.818 -137.7053 -179.714 1.0435 0.8104 -178.4322 179.5431 -1.0008 -0.981 178.4751 179.7911 -0.2488 -1.3742 178.5859 -179.683 0.0812 0.3096 -179.9262 -114.2712 5.2113 125.5852 66.6029 -173.9146 -53.5407 179.724 -0.0444 -0.2368 179.9947 -0.1185 -179.9213 179.1296 -0.6732 0.4532 -179.8284 -179.0016 0.7168 179.7269 -0.4169 -0.4701 179.3861 -179.8947 0.2492 0.3872 -179.4689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 14028 NPrTT= 69498 LenC2= 11540 LenP2D= 35915.</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= 3.59D-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 16 out of a maximum of 177</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="90">0.00098 0.00370 0.00800 0.01518 0.01676 0.01709 0.01768 0.01782 0.01939 0.01958 0.01992 0.02027 0.02048 0.02066 0.02097 0.02102 0.02112 0.02121 0.02133 0.02138 0.02147 0.02161 0.02171 0.02250 0.02426 0.02610 0.04065 0.06751 0.07744 0.14476 0.15133 0.15901 0.15998 0.16006 0.16020 0.16048 0.16062 0.16300 0.16903 0.18280 0.20362 0.22003 0.22923 0.23180 0.23680 0.24064 0.24111 0.24775 0.24908 0.24973 0.25001 0.25002 0.25017 0.25212 0.25977 0.28181 0.29918 0.31318 0.32294 0.32702 0.33143 0.33285 0.33348 0.34190 0.34433 0.34462 0.34680 0.34761 0.34797 0.34914 0.35515 0.36184 0.38135 0.38919 0.39733 0.40648 0.41714 0.42029 0.42564 0.45564 0.45583 0.45952 0.46103 0.46835 0.48118 0.49465 0.50300 0.51745 0.57486 0.92311</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.02745260D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113808 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.84157 3.41196 3.43184 3.43930 2.38250 2.59320 2.56318 2.72916 2.74976 2.70219 2.63953 2.85392 2.72156 2.71606 2.81191 2.06415 2.68717 2.68969 2.63061 2.06564 2.63326 2.88968 2.68844 2.06477 2.66441 2.06787 2.65949 2.06667 2.07646 2.07398 2.66118 2.06619 2.66499 2.06676 2.08813 2.02491 2.16268 2.09454 2.08401 2.16294 2.03612 2.15137 2.08123 2.05045 2.10805 2.04060 2.13447 2.10731 2.06425 2.11113 2.13640 2.07817 2.06861 2.07982 2.11471 2.08733 2.08137 2.06841 2.13333 2.10986 2.09229 2.07699 2.08339 2.05872 2.14105 2.06543 2.11143 2.10621 2.11187 2.11491 2.05638 2.11411 2.06221 2.10686 1.87166 1.84467 1.82089 1.93358 2.00874 1.97011 2.07449 2.10687 2.10182 2.07303 2.10807 2.10208 2.07737 2.08156 2.12425 -0.02144 3.10206 0.03960 -3.11387 0.07386 -3.05094 -3.01830 0.14008 -0.03539 3.12400 3.05884 -0.06496 -3.14134 0.05582 0.05154 -3.03447 -0.05940 3.11533 3.06661 -0.04185 -2.31277 0.92556 0.84519 -2.19967 0.03794 -3.08980 -3.12071 0.03473 0.00092 3.10848 -3.12815 -0.02059 3.10352 -0.03326 -0.05014 3.09626 -3.13895 -0.00303 -0.00215 3.13377 3.14014 -0.00073 0.00317 -3.13769 -3.13801 -0.00591 -0.05110 3.08099 -3.11868 0.00648 0.00917 3.13433 -1.66203 0.34296 2.60428 1.38382 -2.89438 -0.63306 3.10750 -0.01771 -0.02472 3.13325 -0.00051 3.13981 -3.13662 0.00370 -0.00150 3.13997 3.13935 -0.00236 -3.13986 0.00227 0.00301 -3.13805 3.14086 -0.00127 -0.00062 3.14044</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00001 0.00002 0.00000 -0.00001 -0.00009 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00003 -0.00002 -0.00005 -0.00008 -0.00011 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00013 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00011 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00005 0.00004 -0.00008 0.00001 0.00004 -0.00004 0.00008 0.00006 -0.00014 0.00004 0.00001 -0.00005 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00004 0.00004 0.00003 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00005 0.00000 -0.00005 0.00006 0.00000 -0.00006 -0.00009 0.00002 -0.00012 0.00001 -0.00010 -0.00019 -0.00008 -0.00017 0.00020 0.00009 0.00019 0.00008 -0.00008 -0.00011 -0.00006 -0.00010 -0.00010 -0.00015 -0.00002 -0.00007 0.00003 0.00002 -0.00005 -0.00007 -0.00015 -0.00015 -0.00005 -0.00004 0.00022 0.00027 0.00009 0.00013 0.00108 0.00099 0.00121 0.00112 -0.00005 0.00001 0.00004 0.00010 0.00002 0.00001 -0.00007 -0.00008 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00003 0.00004 0.00007 0.00005 0.00008 0.00001 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 -0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00003 0.00006 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00008 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00008 -0.00001 -0.00008 0.00004 -0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00003 -0.00007 0.00002 -0.00001 0.00001 -0.00014 0.00007 -0.00008 0.00013 0.00010 0.00006 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00017 -0.00010 0.00005 0.00047 0.00046 0.00058 0.00057 -0.00002 0.00011 -0.00001 0.00012 0.00000 -0.00008 -0.00001 -0.00009 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00049 0.00044 0.00055 0.00051 0.00047 0.00058 0.00000 0.00002 0.00000 0.00002 0.00002 0.00007 -0.00010 -0.00006 0.00002 0.00003 0.00010 0.00011 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00006 0.00004 -0.00002 -0.00007 -0.00014 -0.00002 0.00002 -0.00006 0.00007 -0.00005 0.00002 0.00013 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00001 0.00014 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 -0.00004 0.00004 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00004 0.00004 -0.00008 0.00000 0.00001 -0.00001 0.00010 0.00009 -0.00019 0.00004 0.00001 -0.00005 0.00005 0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00002 0.00003 -0.00005 0.00010 0.00004 -0.00004 0.00000 0.00005 0.00002 -0.00007 0.00008 0.00000 -0.00008 -0.00007 0.00000 -0.00015 0.00009 -0.00011 -0.00027 -0.00004 -0.00020 0.00020 0.00013 0.00014 0.00007 -0.00011 -0.00018 -0.00004 -0.00011 -0.00010 -0.00029 0.00005 -0.00014 0.00016 0.00012 0.00000 -0.00004 -0.00013 -0.00012 -0.00007 -0.00005 0.00023 0.00044 -0.00002 0.00018 0.00155 0.00145 0.00179 0.00169 -0.00007 0.00012 0.00003 0.00022 0.00002 -0.00007 -0.00007 -0.00016 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00048 0.00043 0.00055 0.00052 0.00048 0.00059 0.00005 0.00006 0.00003 0.00004 0.00003 0.00009 -0.00015 -0.00009 0.00006 0.00009 0.00015 0.00018 -0.00002 -0.00004 -0.00008 -0.00011 -0.00003 0.00000 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.84163 3.41200 3.43182 3.43922 2.38235 2.59318 2.56320 2.72909 2.74983 2.70214 2.63956 2.85404 2.72157 2.71605 2.81195 2.06415 2.68716 2.68974 2.63065 2.06567 2.63325 2.88982 2.68844 2.06478 2.66441 2.06787 2.65945 2.06666 2.07646 2.07397 2.66117 2.06620 2.66503 2.06678 2.08817 2.02486 2.16272 2.09454 2.08407 2.16293 2.03607 2.15136 2.08126 2.05044 2.10802 2.04067 2.13444 2.10730 2.06426 2.11115 2.13642 2.07818 2.06857 2.07985 2.11475 2.08726 2.08137 2.06842 2.13332 2.10996 2.09238 2.07680 2.08343 2.05873 2.14099 2.06547 2.11144 2.10615 2.11189 2.11491 2.05637 2.11411 2.06221 2.10686 1.87156 1.84467 1.82091 1.93361 2.00869 1.97021 2.07453 2.10683 2.10182 2.07308 2.10809 2.10201 2.07745 2.08156 2.12417 -0.02151 3.10205 0.03945 -3.11378 0.07376 -3.05121 -3.01834 0.13987 -0.03519 3.12413 3.05897 -0.06489 -3.14145 0.05565 0.05151 -3.03458 -0.05950 3.11503 3.06666 -0.04199 -2.31261 0.92568 0.84519 -2.19971 0.03781 -3.08992 -3.12077 0.03468 0.00115 3.10891 -3.12817 -0.02040 3.10507 -0.03181 -0.04835 3.09796 -3.13902 -0.00291 -0.00212 3.13399 3.14016 -0.00080 0.00310 -3.13786 -3.13804 -0.00592 -0.05106 3.08105 -3.11866 0.00648 0.00917 3.13432 -1.66155 0.34339 2.60483 1.38434 -2.89390 -0.63246 3.10755 -0.01765 -0.02469 3.13330 -0.00048 3.13990 -3.13677 0.00361 -0.00144 3.14007 3.13950 -0.00218 -3.13988 0.00223 0.00293 -3.13816 3.14083 -0.00128 -0.00068 3.14040</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">0.000092 0.000011 0.006132 0.001138</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">-3.734073e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">20 14 16 23 15 9 10 8 9 13 11 15 14 11 12 24 18 19 16 25 17 20 17 26 21 27 22 28 29 30 23 31 23 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">2.0329 1.8055 1.8161 1.82 1.2608 1.3723 1.3564 1.4442 1.4551 1.4299 1.3968 1.5102 1.4402 1.4373 1.488 1.0923 1.422 1.4233 1.3921 1.0931 1.3935 1.5292 1.4227 1.0926 1.4099 1.0943 1.4073 1.0936 1.0988 1.0975 1.4082 1.0934 1.4102 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 8 8 9 7 7 11 6 6 7 6 6 11 8 8 10 10 10 18 7 7 16 2 2 9 5 5 8 3 3 13 14 14 16 12 12 21 12 12 22 1 1 1 15 15 29 18 18 23 19 19 23 4 4 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 9 13 13 11 15 15 7 14 14 11 12 12 10 24 24 18 19 19 16 25 25 9 17 17 8 20 20 13 17 17 16 26 26 21 27 27 22 28 28 15 29 30 29 30 30 23 31 31 23 32 32 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">119.6411 116.0188 123.9125 120.0085 119.4052 123.9274 116.6609 123.2642 119.2458 117.4823 120.7826 116.9177 122.296 120.7402 118.273 120.959 122.4065 119.0703 118.5226 119.1647 121.1638 119.5955 119.2536 118.5112 122.2306 120.886 119.8792 119.0026 119.3692 117.9557 122.6729 118.3403 120.9758 120.677 121.0015 121.1755 117.8222 121.1297 118.1562 120.7141 107.2382 105.6919 104.3291 110.7858 115.0926 112.8792 118.8595 120.7149 120.4256 118.776 120.7835 120.4405 119.0248 119.2648 121.7104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 9 9 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 11 11 6 6 7 7 6 6 12 12 6 6 11 11 10 10 19 19 10 10 18 18 7 7 25 25 2 2 9 9 5 5 5 8 8 8 3 3 13 13 12 12 27 27 12 12 28 28 18 18 31 31 19 19 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">7 14 11 12 11 15 11 15 6 14 6 14 16 25 16 25 10 24 10 24 5 20 5 20 2 17 2 17 8 24 8 24 18 19 18 19 21 27 21 27 22 28 22 28 3 17 3 17 16 26 16 26 1 29 30 1 29 30 14 26 14 26 23 31 23 31 23 32 23 32 4 22 4 22 4 21 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-1.2282 177.7349 2.269 -178.4114 4.2321 -174.8061 -172.936 8.0258 -2.0278 178.992 175.2584 -3.7218 -179.9857 3.1985 2.9532 -173.8626 -3.4033 178.4951 175.7037 -2.3978 -132.5119 53.0307 48.4256 -126.0318 2.174 -177.0328 -178.8033 1.99 0.0525 178.1027 -179.2298 -1.1796 177.8186 -1.9056 -2.873 177.4029 -179.8486 -0.1736 -0.123 179.552 179.9168 -0.0417 0.1819 -179.7767 -179.7945 -0.3386 -2.928 176.5279 -178.6873 0.3712 0.5252 179.5836 -95.2273 19.65 149.2141 79.2871 -165.8356 -36.2715 178.0468 -1.0146 -1.4164 179.5222 -0.0292 179.8976 -179.7148 0.212 -0.0862 179.9071 179.8713 -0.1354 -179.9006 0.13 0.1723 -179.797 179.9578 -0.073 -0.0356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.695672"
                                 y3="3.858005"
                                 z3="-1.566659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.890932"
                                 y3="-3.896868"
                                 z3="-0.642631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.646865"
                                 y3="-1.488283"
                                 z3="-0.125455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.867813"
                                 y3="-0.117573"
                                 z3="0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.263816"
                                 y3="2.820368"
                                 z3="1.645371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.251973"
                                 y3="-1.228191"
                                 z3="-0.144754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.909215"
                                 y3="-0.065437"
                                 z3="0.09514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188234"
                                 y3="1.1539"
                                 z3="0.31637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.133269"
                                 y3="-1.239963"
                                 z3="-0.133906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.887323"
                                 y3="-0.074776"
                                 z3="0.070582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.182104"
                                 y3="1.159325"
                                 z3="0.31767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.369229"
                                 y3="-0.088435"
                                 z3="0.052563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.333426"
                                 y3="-0.152364"
                                 z3="0.102435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.814669"
                                 y3="-2.486466"
                                 z3="-0.365333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.947236"
                                 y3="2.431307"
                                 z3="0.551384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.930453"
                                 y3="-1.368009"
                                 z3="-0.125653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.186232"
                                 y3="-2.556382"
                                 z3="-0.366013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.072878"
                                 y3="0.939651"
                                 z3="-0.598093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.068204"
                                 y3="-1.135691"
                                 z3="0.676943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.307317"
                                 y3="3.192565"
                                 z3="-0.708244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.468768"
                                 y3="0.933479"
                                 z3="-0.612126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.46497"
                                 y3="-1.148034"
                                 z3="0.670912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.143116"
                                 y3="-0.110335"
                                 z3="0.027704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.753919"
                                 y3="2.069715"
                                 z3="0.509161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.931859"
                                 y3="0.736369"
                                 z3="0.306262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.710854"
                                 y3="-3.499317"
                                 z3="-0.542217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.533195"
                                 y3="1.740067"
                                 z3="-1.105401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.515552"
                                 y3="-1.946018"
                                 z3="1.160095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.955969"
                                 y3="4.061984"
                                 z3="-0.475393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.846046"
                                 y3="2.555263"
                                 z3="-1.435908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.023223"
                                 y3="1.72577"
                                 z3="-1.115227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.014698"
                                 y3="-1.955525"
                                 z3="1.155521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H9BrCl3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.4509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.812171 0.000000 7.427932 5.356085 0.000000 8.690487 8.655543 12.590344 0.000000 3.721949 7.227795 5.757197 9.729570 0.000000 5.365560 2.945497 5.904601 6.710402 5.091618 0.000000 4.430311 4.032502 4.005394 8.777517 3.294970 2.465822 0.000000 3.331756 5.149595 5.201512 8.161201 2.387517 2.821558 1.433715 0.000000 5.313525 2.716003 4.520430 8.080862 4.574959 1.385334 1.426207 2.436463 0.000000 4.544579 4.275424 6.688202 5.980869 4.559769 1.334318 2.796661 2.424457 2.341424 0.000000 3.406473 5.257249 6.417403 6.813121 3.241046 2.432889 2.433758 1.370349 2.773213 1.442703 0.000000 5.252608 5.061236 8.139351 4.498807 5.697655 2.412623 4.278718 3.777371 3.691650 1.482078 2.531937 0.000000 5.081996 4.532352 2.681159 10.201643 3.515943 3.751479 1.426880 2.520703 2.465648 4.221582 3.758431 5.703231 0.000000 6.553446 1.708630 3.967321 9.008027 5.692728 2.429593 2.466243 3.756249 1.439317 3.647880 4.212527 4.840474 2.823732 0.000000 2.843938 6.525891 5.432177 9.191612 1.203494 4.325859 2.538372 1.504355 3.822354 3.813967 2.491315 5.022927 2.966215 5.004242 0.000000 6.312807 3.987616 1.720621 10.871382 4.843212 4.184806 2.414715 3.751690 2.800125 4.992186 4.847378 6.430790 1.373411 2.405189 4.338932 0.000000 6.984898 2.672419 2.693217 10.352755 5.814289 3.692465 2.836942 4.268938 2.449794 4.789868 5.061580 6.093366 2.453653 1.373344 5.220514 1.422627 0.000000 4.863834 6.253454 9.063783 3.987426 6.086915 3.586441 5.129525 4.363396 4.760027 2.500568 3.040305 1.405502 6.536357 5.973322 5.361705 7.388852 7.173044 0.000000 6.643607 5.004012 8.759029 3.988359 6.709597 2.935115 5.124318 4.846597 4.280272 2.499891 3.704828 1.405404 6.502143 5.172367 6.155800 7.048357 6.498007 2.435730 0.000000 1.943473 7.229835 5.779495 9.781019 2.383260 5.139122 3.379125 2.541326 4.621207 4.635495 3.373986 5.763148 3.591469 5.710664 1.515201 4.875738 5.825805 5.833888 7.039089 0.000000 6.011275 7.215232 10.412868 2.694057 7.347403 4.761577 6.494361 5.736930 6.027882 3.782779 4.392154 2.427794 7.909733 7.158108 6.690467 8.722409 8.416575 1.395974 2.811537 7.143391 0.000000 7.529899 6.161751 10.148851 2.694627 7.872379 4.291979 6.491053 6.114190 5.656542 3.783099 4.877666 2.428423 7.882227 6.503774 7.344546 8.435996 7.848538 2.811889 1.396834 8.161295 2.445178 0.000000 7.237483 7.155202 10.878690 1.724736 8.128254 5.020221 7.052796 6.462787 6.379278 4.256158 5.129109 2.774085 8.476976 7.362829 7.550316 9.161600 8.690006 2.404158 2.403773 8.182892 1.397739 1.396574 0.000000 3.099730 6.295417 7.350655 6.511880 3.310767 3.399373 3.438396 2.155886 3.863804 2.192941 1.091994 2.734103 4.670059 5.302940 2.725577 5.845021 6.139340 2.807245 3.957107 3.480522 4.043318 4.914466 4.924375 0.000000 4.870868 5.622679 2.841954 10.837199 2.986408 4.644067 2.185990 2.775232 3.454235 4.892649 4.135664 6.359904 1.090648 3.914103 2.621379 2.148246 3.442401 7.065799 7.255542 3.114684 8.452977 8.613401 9.118644 4.876012 0.000000 8.016919 2.849577 2.822426 11.120203 6.842359 4.584756 3.929842 5.362202 3.451861 5.765955 6.131678 6.996806 3.429303 2.157005 6.283201 2.182710 1.093345 8.107193 7.282081 6.839500 9.303805 8.593271 9.497515 7.214826 4.325482 0.000000 3.888959 6.611644 8.848498 4.848001 5.634280 3.864890 4.943293 4.026668 4.823623 2.717625 2.808918 2.170526 6.281513 6.108617 4.826698 7.238701 7.191524 1.090543 3.425342 5.069323 2.154147 3.902329 3.394054 2.425139 6.693065 8.170463 0.000000 7.171738 4.319696 8.275700 4.856789 6.767295 2.709556 4.924355 4.902998 3.935333 2.709191 3.974646 2.167637 6.208573 4.622751 6.280763 6.598350 5.933961 3.424752 1.093385 7.290802 3.904782 2.162478 3.399431 4.433190 7.035150 6.639182 4.326662 0.000000 2.518216 8.224091 6.178094 10.687349 2.553101 6.195657 4.296138 3.494099 5.616893 5.672897 4.347629 6.772182 4.270490 6.648073 2.175068 5.527817 6.623274 6.790509 8.039550 1.109441 8.058099 9.139400 9.124502 4.324552 3.552895 7.599183 5.993257 8.289056 0.000000 2.517606 6.788354 5.090397 10.179327 3.146991 5.057601 3.176449 2.789738 4.362632 4.808811 3.767409 6.033554 3.152028 5.256320 2.184618 4.276069 5.233480 6.192398 7.284616 1.107194 7.537593 8.461918 8.548350 4.120534 2.742722 6.180980 5.450689 7.466425 1.790218 0.000000 6.120129 8.174022 11.187518 2.843587 7.868925 5.694957 7.261688 6.399899 6.903692 4.664095 5.080402 3.420345 8.651224 8.066104 7.201574 9.524654 9.289419 2.165469 3.901529 7.486918 1.090072 3.429386 2.166090 4.580818 9.121022 10.193820 2.490088 4.994750 8.338752 7.919362 0.000000 8.591608 6.471370 10.748402 2.846874 8.719282 4.990319 7.255164 6.989211 6.322353 4.663640 5.810185 3.420679 8.605321 7.016776 8.250927 9.055513 8.362496 3.902290 2.165642 9.142667 3.430592 1.090453 2.166377 5.896997 9.381280 9.022243 4.992697 2.499168 10.119379 9.426240 4.325309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1897824 0.1008331 0.0698124</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-10.03456 -9.98924 -9.98545 -9.97828 -9.97363 -9.97076 -9.97020 -9.95980 -9.95676 -9.94449 -9.94214 -9.94133 -9.93048 -9.92620 -9.92560 -9.92412 -9.92220 -9.20974 -9.20158 -9.19406 -7.03513 -7.02719 -7.02166 -7.02091 -7.01931 -7.01375 -7.01222 -7.00606 -7.00533 -1.03113 -0.90479 -0.85856 -0.83936 -0.83550 -0.80755 -0.79313 -0.78366 -0.76106 -0.72148 -0.70382 -0.69852 -0.68292 -0.67175 -0.62500 -0.60739 -0.58535 -0.57535 -0.55456 -0.52815 -0.50692 -0.49942 -0.48559 -0.47113 -0.45609 -0.44669 -0.43793 -0.43699 -0.42984 -0.42795 -0.42007 -0.41466 -0.40884 -0.40045 -0.39850 -0.38955 -0.37357 -0.37253 -0.36786 -0.36355 -0.36236 -0.34429 -0.33639 -0.33083 -0.31482 -0.29615 -0.29500 -0.28542 -0.28353 -0.28083 -0.27759 -0.26948 -0.25358 -0.25029 -0.24435 -0.23310 -0.22362 -0.21768</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.11915 -0.11172 -0.08442 -0.05591 -0.05265 -0.04533 -0.03983 -0.00933 0.01331 0.01633 0.02624 0.03033 0.03176 0.04531 0.07701 0.08580 0.09723 0.10030 0.10442 0.11415 0.12811 0.13071 0.13498 0.13884 0.14640 0.15192 0.16061 0.16423 0.17287 0.18095 0.19708 0.19764 0.20786 0.21871 0.21961 0.23010 0.23902 0.24398 0.25012 0.26332 0.26622 0.27246 0.27692 0.28041 0.29062 0.29838 0.30193 0.30589 0.31252 0.31699 0.32130 0.32749 0.33243 0.33360 0.34037 0.34329 0.35436 0.35780 0.36681 0.37016 0.37320 0.37863 0.38032 0.38570 0.39223 0.39353 0.40401 0.40795 0.41974 0.42455 0.42540 0.43250 0.43955 0.44334 0.45397 0.45883 0.46606 0.47129 0.48105 0.48414 0.50178 0.50449 0.51382 0.52091 0.52775 0.54486 0.54795 0.56484 0.58004 0.59167 0.59721 0.61158 0.62163 0.62905 0.63659 0.63936 0.65024 0.65607 0.65953 0.66863 0.67405 0.68277 0.69603 0.70077 0.71590 0.72622 0.73719 0.74909 0.77270 0.78149 0.79924 0.80330 0.82687 0.84461 0.86752 0.87609 0.89472 0.91014 0.92514 0.94526 0.95560 0.96560 0.97195 0.98154 0.99620 1.01361 1.03868 1.04618 1.07169 1.08699 1.09960 1.10677 1.12628 1.14439 1.16883 1.20048 1.20624 1.22443 1.23999 1.28745 1.33027 1.38906 1.39655 1.45388 1.47698 1.65833 5.84838 5.86519 5.86561 5.88244 5.88810 5.89652 5.89889 5.89974 5.91287 7.07386 8.83726 8.85164 8.91537 22.23800 22.36593 22.46155 22.49044 22.51339 22.53150 22.55831 22.56400 22.59096 22.61895 22.66720 22.68339 22.68856 22.69602 22.75304 22.77817 22.78603 31.54743 41.50027 217.74755 217.76752 217.84439</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"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4187 3.9277 -3.5090 -1.0729 -6.0915 -8.5329</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.9193 -14.9235 72.2566 -1.6612 14.6832 8.3533 -16.2954 -13.2452 16.2476 5.7071</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12134.9356 -4611.4466 -676.1688 308.6976 67.4059 193.7635 96.7100 91.4819 104.5833 -2494.7202 -2059.4192 -920.6063 -70.5290 -18.3993 46.1193</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="1.726963"
                                 y3="3.498867"
                                 z3="-2.607979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.819911"
                                 y3="-3.953662"
                                 z3="-0.337698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.716722"
                                 y3="-1.453611"
                                 z3="0.19486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-7.07092"
                                 y3="-0.38001"
                                 z3="0.178995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.476514"
                                 y3="3.512398"
                                 z3="0.98427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.29269"
                                 y3="-1.162899"
                                 z3="-0.060233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.88671"
                                 y3="0.031748"
                                 z3="0.057972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.159022"
                                 y3="1.277074"
                                 z3="0.131249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.079535"
                                 y3="-1.173248"
                                 z3="-0.059492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.954735"
                                 y3="0.012844"
                                 z3="0.077928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.236833"
                                 y3="1.254076"
                                 z3="0.176585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.441144"
                                 y3="-0.050232"
                                 z3="0.105376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.31004"
                                 y3="-0.067355"
                                 z3="0.153036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.773735"
                                 y3="-2.431285"
                                 z3="-0.157332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.815065"
                                 y3="2.637321"
                                 z3="0.142161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.909903"
                                 y3="-1.320737"
                                 z3="0.069185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.163271"
                                 y3="-2.519643"
                                 z3="-0.101482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.249627"
                                 y3="1.104787"
                                 z3="0.290682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.082897"
                                 y3="-1.310708"
                                 z3="-0.05339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.809736"
                                 y3="2.989628"
                                 z3="-0.964554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6562"
                                 y3="1.010397"
                                 z3="0.314911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.485785"
                                 y3="-1.420615"
                                 z3="-0.032687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.255547"
                                 y3="-0.253372"
                                 z3="0.151197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.767632"
                                 y3="2.205343"
                                 z3="0.257026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.927192"
                                 y3="0.814998"
                                 z3="0.341258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.668564"
                                 y3="-3.485909"
                                 z3="-0.171083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.801772"
                                 y3="2.09423"
                                 z3="0.424298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.455264"
                                 y3="-2.195559"
                                 z3="-0.19179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.386777"
                                 y3="3.886315"
                                 z3="-0.69927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.44283"
                                 y3="2.159438"
                                 z3="-1.302925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.2733"
                                 y3="1.90135"
                                 z3="0.459374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.973043"
                                 y3="-2.391869"
                                 z3="-0.156747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H9BrCl3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.4509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.843283 0.000000 6.949900 5.523823 0.000000 10.010777 8.677740 12.832640 0.000000 3.600994 7.610569 6.577521 9.426449 0.000000 5.683490 3.017155 6.021845 6.827485 5.106806 0.000000 4.376496 4.144648 4.110233 8.967906 3.625081 2.488160 0.000000 3.572435 5.262651 5.313503 8.395246 2.413528 2.845628 1.444208 0.000000 5.361212 2.806333 4.652612 8.192437 4.816877 1.372264 1.455110 2.459019 0.000000 5.153440 4.365236 6.831727 6.129623 4.356524 1.356378 2.841578 2.463551 2.358803 0.000000 4.080365 5.338701 6.540392 7.026734 2.947530 2.429191 2.453078 1.396780 2.771364 1.437279 0.000000 6.109952 5.105640 8.278180 4.642090 5.367758 2.425141 4.328891 3.837135 3.699125 1.488000 2.562279 0.000000 4.779882 4.641653 2.777692 10.385700 4.106994 3.771653 1.429939 2.536700 2.498664 4.266190 3.785109 5.751408 0.000000 6.416741 1.805531 4.077625 9.085636 6.059617 2.426591 2.475006 3.770024 1.440189 3.670649 4.211386 4.848055 2.836323 0.000000 2.883277 6.682937 5.653444 9.384369 1.260763 4.350318 2.607917 1.510227 3.886143 3.816255 2.474842 5.033847 3.090363 5.077615 0.000000 5.929672 4.079938 1.816051 11.021593 5.487983 4.207547 2.433650 3.784154 2.837128 5.044127 4.882276 6.476982 1.392061 2.418231 4.478828 0.000000 6.675924 2.757452 2.782868 10.459224 6.356848 3.712966 2.857381 4.299562 2.481229 4.837731 5.087139 6.127826 2.469825 1.393461 5.335850 1.422660 0.000000 6.237010 6.522569 9.324698 4.101143 5.349211 3.742862 5.252383 4.414894 4.904458 2.550321 3.018647 1.421989 6.664991 6.159439 5.293565 7.562480 7.376689 0.000000 7.265857 4.722070 8.804279 4.101772 6.717686 2.794127 5.148940 4.972381 4.164705 2.509603 3.838109 1.423324 6.515995 4.985316 6.294061 6.993882 6.362267 2.445567 0.000000 2.032871 7.249940 5.434812 10.501883 2.418406 5.261780 3.262912 2.618871 4.598073 4.911136 3.687266 6.160945 3.293093 5.577743 1.529153 4.567082 5.587661 6.468704 7.351614 0.000000 7.448526 7.419944 10.662235 2.789728 6.657193 4.889189 6.620683 5.824230 6.148751 3.840849 4.428241 2.464815 8.040444 7.308369 6.674878 8.881030 8.589452 1.409944 2.828154 7.829086 0.000000 8.332566 5.887255 10.205098 2.794743 7.804987 4.201098 6.536534 6.258454 5.570879 3.812527 5.025073 2.465273 7.914588 6.341813 7.496542 8.396901 7.727914 2.830249 1.407339 8.575737 2.461643 0.000000 8.393318 7.130383 11.037806 1.819997 7.758587 5.049940 7.148554 6.594646 6.404984 4.309666 5.240279 2.822096 8.567607 7.365413 7.638701 9.227756 8.722174 2.426472 2.424917 8.764174 1.408237 1.410249 0.000000 4.013036 6.388061 7.445714 6.813339 2.696936 3.416324 3.436520 2.142311 3.863558 2.207744 1.092303 2.812696 4.669409 5.303636 2.621092 5.860705 6.156786 2.715264 4.221305 3.860690 4.068440 5.201554 5.118384 0.000000 4.554355 5.732040 2.893171 11.064034 3.700710 4.677678 2.203927 2.814318 3.496123 4.954392 4.190347 6.431171 1.093092 3.927381 2.796709 2.153065 3.449554 7.182845 7.335919 2.771799 8.585656 8.712978 9.246633 4.897093 0.000000 7.648226 2.891604 2.908453 11.185065 7.424030 4.593495 3.949858 5.392144 3.473317 5.803290 6.151460 7.014901 3.452550 2.168593 6.405273 2.191790 1.092628 8.315593 7.094193 6.580256 9.473893 8.412967 9.496995 7.228655 4.339030 0.000000 5.628245 7.090431 9.230631 4.940411 4.541861 4.139945 5.135163 4.054813 5.096568 2.804226 2.710375 2.197835 6.488473 6.461722 4.657224 7.538879 7.559497 1.094269 3.449756 5.849758 2.150712 3.924139 3.406879 2.044028 6.849984 8.564910 0.000000 7.466959 3.720079 8.214703 4.973729 7.030133 2.400088 4.886310 5.022609 3.682041 2.683539 4.117902 2.165857 6.155233 4.235704 6.457861 6.430302 5.628598 3.428714 1.093636 7.429910 3.921609 2.179190 3.425101 4.734710 7.076958 6.258331 4.347634 0.000000 2.558958 8.257407 5.894313 11.328562 2.573564 6.280240 4.204914 3.529986 5.597487 5.869969 4.563591 7.078738 4.045222 6.542758 2.176757 5.289383 6.437671 7.263523 8.323635 1.098817 8.601683 9.517620 9.620295 4.582498 3.287512 7.396491 6.540040 8.448443 0.000000 2.537998 6.721707 4.524165 10.917135 3.305777 5.151341 2.966582 2.837464 4.270607 5.084603 4.067991 6.441048 2.663843 5.017270 2.228511 3.769942 4.838948 6.959946 7.495889 1.097506 8.338583 8.791656 9.143188 4.490383 2.178408 5.762114 6.479398 7.415399 1.830204 0.000000 7.807970 8.487857 11.493751 2.917988 6.959237 5.870783 7.410957 6.470869 7.076785 4.728844 5.085758 3.457614 8.811548 8.295346 7.133527 9.739883 9.541251 2.181335 3.921493 8.279335 1.093380 3.449312 2.176721 4.520443 9.265158 10.458345 2.479291 5.014978 8.959882 8.896248 0.000000 9.251993 6.002521 10.736621 2.925985 8.818110 4.839978 7.278478 7.151664 6.174803 4.688765 5.986293 3.458682 8.608647 6.746893 8.453432 8.950145 8.137504 3.923896 2.179964 9.496563 3.449386 1.093684 2.178947 6.244281 9.473446 8.710597 5.017680 2.525663 10.468836 9.636132 4.347584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1833464 0.0921735 0.0661971</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= 248 248 248 248 248 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 14028 NPrTT= 69498 LenC2= 11481 LenP2D= 35574.</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= 4.02D-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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32.</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">-2175.07223192692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.07367332125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001441394330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.31991204911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246238727853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.28155272194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038359327167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42076181210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139209090164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42631651066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005554698560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42732553715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009026481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42754952576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223988613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757170372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022177956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757327043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001566709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757352754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757358234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757358488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757358544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757358562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.42757358557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-2175.42757359</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">2.160157615216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.283318510512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.868339541947e+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">IVT=      245477 IEndB=      245477 NGot=   402653184 MDV=   402499150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499150 LenY=   402424180</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">Fock matrices will be formed incrementally for  20 cycles.</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">6.31450976e-01 4.10141771e-01 -4.62619520e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">35 17 17 17 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017991360 0.011011172 -0.013563156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024238205 -0.039047121 -0.007573708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045844856 -0.003192963 0.000113749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045629585 -0.000192705 -0.000240585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021307745 0.026721017 0.072703247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009504224 -0.012475689 -0.000467139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006588954 0.001751369 0.000061986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012906857 0.001868024 0.002585702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013552446 -0.006980592 -0.000771934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555878 0.010775579 0.002275954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018491092 -0.005066127 -0.001724752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012961116 -0.000201739 0.000014925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009487567 0.014575639 0.002279492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780500 0.031175831 0.005994806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018196502 -0.025611172 -0.062035062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025461406 -0.008224194 -0.002256672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014424455 0.000682317 0.000337580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155017 0.006281977 0.000135117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117275 -0.008347639 0.002666242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031286328 0.003926426 -0.001078607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001166293 0.006370367 -0.004281384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022530 -0.007190921 0.003946956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021594405 0.001142418 -0.000422896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622701 0.000211054 0.000697612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903563 0.001113893 0.000677556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000617688 -0.000159771 -0.000029899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766583 0.002444106 -0.001727368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344282 0.000343189 -0.000281209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005344600 -0.002772148 0.001454992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004447710 -0.001049461 0.000718714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038143 0.001360169 -0.001251560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001912916 -0.001242304 0.001041299</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072703247</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015727464</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">-2175.45480714448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45483987542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032730939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45483975178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45483998180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45484004265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45484004444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45484004453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45484004453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45484004451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-2175.45484004</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">2.158888309023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210527258125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.832560823517e+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">IVT=      245477 IEndB=      245477 NGot=   402653184 MDV=   402499150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499150 LenY=   402424180</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">Fock matrices will be formed incrementally for  20 cycles.</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="273">-100.731135 -100.723098 -100.713358 -18.800347 -14.028481 -10.037055 -10.003182 -9.998813 -9.986606 -9.983714 -9.983347 -9.982299 -9.971972 -9.969304 -9.956588 -9.954203 -9.951945 -9.942125 -9.936132 -9.934901 -9.932683 -9.926583 -9.210094 -9.201910 -9.192365 -7.036012 -7.028051 -7.022107 -7.021608 -7.018092 -7.014107 -7.013006 -7.004527 -7.003953 -0.995661 -0.907607 -0.846250 -0.823485 -0.814335 -0.797044 -0.781001 -0.776663 -0.760166 -0.726662 -0.705966 -0.702480 -0.683664 -0.678177 -0.629132 -0.613760 -0.590154 -0.573694 -0.559454 -0.532930 -0.509022 -0.498034 -0.491448 -0.471013 -0.455581 -0.449414 -0.436168 -0.431911 -0.430931 -0.423635 -0.416784 -0.412084 -0.405745 -0.399953 -0.396537 -0.390590 -0.377355 -0.371397 -0.365345 -0.358635 -0.351021 -0.340896 -0.335998 -0.330976 -0.318740 -0.296821 -0.295396 -0.287200 -0.285052 -0.278122 -0.274483 -0.266508 -0.263545 -0.252719 -0.246024 -0.240779 -0.232938 -0.222373 -0.146538 -0.118099 -0.098584 -0.069197 -0.060094 -0.055229 -0.052611 -0.028048 -0.022983 -0.013526 0.008526 0.030122 0.036202 0.047085 0.072728 0.080107 0.089057 0.091666 0.107753 0.111430 0.114097 0.121528 0.126113 0.136626 0.141691 0.148330 0.153909 0.159115 0.169937 0.178129 0.195420 0.199846 0.204350 0.206924 0.219993 0.226161 0.236460 0.245977 0.247673 0.254967 0.257789 0.270351 0.274921 0.278424 0.286463 0.288506 0.293702 0.300778 0.303863 0.312523 0.321793 0.323896 0.327356 0.328207 0.333391 0.340998 0.346037 0.349465 0.352072 0.361537 0.364234 0.366978 0.374653 0.383007 0.386879 0.392006 0.395649 0.399119 0.402316 0.403579 0.418807 0.428258 0.430898 0.439288 0.442414 0.449112 0.459298 0.464112 0.475294 0.478364 0.485697 0.491956 0.498310 0.505342 0.523424 0.526896 0.542859 0.550984 0.569087 0.579141 0.580980 0.597117 0.604313 0.613634 0.618208 0.631432 0.636658 0.648684 0.660048 0.667414 0.679156 0.682579 0.688745 0.699283 0.713761 0.723513 0.742249 0.760845 0.776190 0.788402 0.795118 0.807780 0.812989 0.844602 0.872039 0.889841 0.906881 0.913187 0.933851 0.947636 0.953560 0.957489 0.978772 0.980235 1.000080 1.008455 1.030063 1.039562 1.082313 1.093462 1.110039 1.115414 1.139439 1.150181 1.183094 1.201284 1.207013 1.230164 1.271295 1.274831 1.307473 1.371598 1.432329 1.472070 1.489233 1.622467 5.846730 5.862213 5.864677 5.879644 5.884150 5.895311 5.897514 5.899842 5.906708 6.472050 8.782877 8.806270 8.861762 22.222793 22.372256 22.448130 22.482780 22.502829 22.523220 22.548594 22.550707 22.578630 22.606576 22.655286 22.673489 22.684006 22.701637 22.740674 22.750898 22.771550 31.542788 41.494186 217.679819 217.708789 217.775494</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.158888309023D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8498.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T09:59:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br Cl Cl Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.058981 0.060814 0.012279 -0.003738 -0.109370 0.014833 0.357992 0.308707 -0.024599 0.031234 -0.440354 0.360826 -0.353856 -0.286157 0.063664 -0.205311 -0.236034 -0.370161 -0.373035 -0.781554 -0.224202 -0.209342 -0.151517 0.283710 0.264221 0.282057 0.252414 0.267891 0.320694 0.311176 0.258677 0.259060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br Cl Cl Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.039388 0.004407 -0.028715 -0.044006 -0.161082 -0.006368 0.352839 0.293529 -0.016535 0.054118 -0.379405 0.367476 -0.351727 -0.239641 0.106467 -0.171779 -0.244517 -0.359487 -0.351527 -0.784102 -0.224930 -0.215626 -0.113520 0.252005 0.263239 0.287734 0.226889 0.295186 0.318499 0.312872 0.258901 0.259418</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.99241975e-01 7.66239758e-02 -1.47955974e-01</array>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0751</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4942 -0.9132 -1.0386</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.5527 -36.2727 99.5937 -24.3113 35.7901 29.2401 -11.7211 -5.8730 23.6139 -5.7659</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2175.45484</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.65E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.353E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.937304,0.9804652,-2.9177692,-1.1108694,-0.6789552,-0.7721438</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H9Br1Cl3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.799242 0.076624 -0.147956</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="1.72696303"
                        y3="3.49886652"
                        z3="-2.60797852">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006047 0.000007121 -0.000003648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012185 -0.000016613 -0.000005810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004102 -0.000004654 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007130 -0.000000628 -0.000003808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025933 -0.000065152 -0.000057533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018832 -0.000000621 -0.000002606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029551 0.000031739 0.000004411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019207 -0.000065646 -0.000017815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017222 -0.000025164 0.000003454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001027 0.000004603 -0.000012701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016292 0.000005895 0.000005467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002000 0.000024280 0.000009468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000047302 0.000008046 0.000000912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011232 0.000018964 -0.000003121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045045 0.000099330 0.000106570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019932 -0.000019447 -0.000000082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013600 0.000014396 -0.000002889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007180 -0.000002013 -0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018707 -0.000016507 0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000051598 -0.000003583 -0.000018513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013046 -0.000013709 -0.000000941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000032982 -0.000001054 -0.000007900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036601 0.000019406 0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001509 -0.000002666 0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008969 0.000004005 -0.000001027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003759 -0.000003494 -0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002541 0.000001173 0.000001242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005605 0.000006474 -0.000006467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005836 -0.000000694 0.000006140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010556 -0.000010422 0.000006830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000493 0.000005471 -0.000000467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008648 0.000001166 -0.000000121</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.81991124"
                        y3="-3.95366156"
                        z3="-0.33769844"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.71672173"
                        y3="-1.45361144"
                        z3="0.19485959"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-7.07092037"
                        y3="-0.38001024"
                        z3="0.17899516"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.47651353"
                        y3="3.51239765"
                        z3="0.98426997"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.29269009"
                        y3="-1.16289855"
                        z3="-0.06023329"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88671037"
                        y3="0.03174807"
                        z3="0.05797189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1590216"
                        y3="1.27707382"
                        z3="0.13124939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07953463"
                        y3="-1.1732477"
                        z3="-0.05949246"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.95473476"
                        y3="0.01284419"
                        z3="0.07792776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23683346"
                        y3="1.25407568"
                        z3="0.17658483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44114426"
                        y3="-0.05023169"
                        z3="0.10537572"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.31004041"
                        y3="-0.06735489"
                        z3="0.15303581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.77373509"
                        y3="-2.43128535"
                        z3="-0.15733151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.81506542"
                        y3="2.6373212"
                        z3="0.14216062"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90990321"
                        y3="-1.32073705"
                        z3="0.06918479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.16327052"
                        y3="-2.51964279"
                        z3="-0.10148181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24962732"
                        y3="1.10478705"
                        z3="0.29068167"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.08289691"
                        y3="-1.31070757"
                        z3="-0.05338967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.80973618"
                        y3="2.98962846"
                        z3="-0.9645541"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.65620002"
                        y3="1.01039714"
                        z3="0.31491098"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.48578536"
                        y3="-1.42061492"
                        z3="-0.03268743"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.255547"
                        y3="-0.2533717"
                        z3="0.15119744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76763194"
                        y3="2.20534274"
                        z3="0.25702609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.92719168"
                        y3="0.81499799"
                        z3="0.34125805"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.66856405"
                        y3="-3.48590891"
                        z3="-0.17108266"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.80177216"
                        y3="2.09422978"
                        z3="0.4242978"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.45526429"
                        y3="-2.19555941"
                        z3="-0.19178969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38677728"
                        y3="3.88631526"
                        z3="-0.69927013"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44282986"
                        y3="2.15943796"
                        z3="-1.30292454"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.27330005"
                        y3="1.9013502"
                        z3="0.45937402"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97304287"
                        y3="-2.39186894"
                        z3="-0.15674734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.4509999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H9BrCl3NO)]</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="1.72696"
                        y3="3.49887"
                        z3="-2.60798"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.81991"
                        y3="-3.95366"
                        z3="-0.3377"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.71672"
                        y3="-1.45361"
                        z3="0.19486"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-7.07092"
                        y3="-0.38001"
                        z3="0.1790"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.47651"
                        y3="3.5124"
                        z3="0.98427"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.29269"
                        y3="-1.1629"
                        z3="-0.06023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88671"
                        y3="0.03175"
                        z3="0.05797"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15902"
                        y3="1.27707"
                        z3="0.13125"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07954"
                        y3="-1.17325"
                        z3="-0.05949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.95474"
                        y3="0.01284"
                        z3="0.07793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23683"
                        y3="1.25408"
                        z3="0.17659"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44114"
                        y3="-0.05023"
                        z3="0.10538"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.31004"
                        y3="-0.06736"
                        z3="0.15304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.77374"
                        y3="-2.43128"
                        z3="-0.15733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.81507"
                        y3="2.63732"
                        z3="0.14216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.9099"
                        y3="-1.32074"
                        z3="0.06919"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.16327"
                        y3="-2.51964"
                        z3="-0.10148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24963"
                        y3="1.10479"
                        z3="0.29068"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0829"
                        y3="-1.31071"
                        z3="-0.05339"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.80974"
                        y3="2.98963"
                        z3="-0.96455"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6562"
                        y3="1.0104"
                        z3="0.31491"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.48578"
                        y3="-1.42062"
                        z3="-0.03269"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.25555"
                        y3="-0.25337"
                        z3="0.1512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76763"
                        y3="2.20534"
                        z3="0.25703"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.92719"
                        y3="0.8150"
                        z3="0.34126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.66856"
                        y3="-3.48591"
                        z3="-0.17108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.80177"
                        y3="2.09423"
                        z3="0.4243"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.45526"
                        y3="-2.19556"
                        z3="-0.19179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38678"
                        y3="3.88632"
                        z3="-0.69927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44283"
                        y3="2.15944"
                        z3="-1.30293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2733"
                        y3="1.90135"
                        z3="0.45937"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97304"
                        y3="-2.39187"
                        z3="-0.15675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C17H9BrCl3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.4509999999998</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/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/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-1669.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=000270174-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 35 35 35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 3 3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000179 0.000051 0.102370 0.025983</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">-6.524664e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2043.6232465705</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">273</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">619</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">273</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="1.726963"
                                 y3="3.498867"
                                 z3="-2.607979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.819911"
                                 y3="-3.953662"
                                 z3="-0.337698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.716722"
                                 y3="-1.453611"
                                 z3="0.19486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-7.07092"
                                 y3="-0.38001"
                                 z3="0.178995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.476514"
                                 y3="3.512398"
                                 z3="0.98427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.29269"
                                 y3="-1.162899"
                                 z3="-0.060233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.88671"
                                 y3="0.031748"
                                 z3="0.057972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.159022"
                                 y3="1.277074"
                                 z3="0.131249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.079535"
                                 y3="-1.173248"
                                 z3="-0.059492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.954735"
                                 y3="0.012844"
                                 z3="0.077928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.236833"
                                 y3="1.254076"
                                 z3="0.176585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.441144"
                                 y3="-0.050232"
                                 z3="0.105376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.31004"
                                 y3="-0.067355"
                                 z3="0.153036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.773735"
                                 y3="-2.431285"
                                 z3="-0.157332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.815065"
                                 y3="2.637321"
                                 z3="0.142161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.909903"
                                 y3="-1.320737"
                                 z3="0.069185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.163271"
                                 y3="-2.519643"
                                 z3="-0.101482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.249627"
                                 y3="1.104787"
                                 z3="0.290682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.082897"
                                 y3="-1.310708"
                                 z3="-0.05339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.809736"
                                 y3="2.989628"
                                 z3="-0.964554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6562"
                                 y3="1.010397"
                                 z3="0.314911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.485785"
                                 y3="-1.420615"
                                 z3="-0.032687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.255547"
                                 y3="-0.253372"
                                 z3="0.151197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.767632"
                                 y3="2.205343"
                                 z3="0.257026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.927192"
                                 y3="0.814998"
                                 z3="0.341258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.668564"
                                 y3="-3.485909"
                                 z3="-0.171083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.801772"
                                 y3="2.09423"
                                 z3="0.424298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.455264"
                                 y3="-2.195559"
                                 z3="-0.19179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.386777"
                                 y3="3.886315"
                                 z3="-0.69927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.44283"
                                 y3="2.159438"
                                 z3="-1.302925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.2733"
                                 y3="1.90135"
                                 z3="0.459374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.973043"
                                 y3="-2.391869"
                                 z3="-0.156747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H9BrCl3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.4509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.843284 0.000000 6.949901 5.523824 0.000000 10.010777 8.677740 12.832640 0.000000 3.600994 7.610570 6.577521 9.426449 0.000000 5.683491 3.017155 6.021845 6.827485 5.106806 0.000000 4.376497 4.144648 4.110234 8.967905 3.625081 2.488160 0.000000 3.572435 5.262652 5.313503 8.395246 2.413528 2.845628 1.444208 0.000000 5.361213 2.806333 4.652612 8.192437 4.816878 1.372264 1.455110 2.459020 0.000000 5.153441 4.365236 6.831728 6.129622 4.356525 1.356379 2.841578 2.463552 2.358803 0.000000 4.080365 5.338701 6.540391 7.026734 2.947530 2.429191 2.453078 1.396780 2.771364 1.437280 0.000000 6.109952 5.105640 8.278180 4.642090 5.367759 2.425141 4.328890 3.837135 3.699125 1.488000 2.562280 0.000000 4.779882 4.641653 2.777692 10.385700 4.106994 3.771653 1.429939 2.536699 2.498664 4.266190 3.785108 5.751407 0.000000 6.416741 1.805531 4.077626 9.085635 6.059617 2.426591 2.475005 3.770024 1.440189 3.670649 4.211386 4.848055 2.836323 0.000000 2.883278 6.682937 5.653444 9.384369 1.260763 4.350318 2.607917 1.510226 3.886143 3.816254 2.474841 5.033846 3.090363 5.077615 0.000000 5.929673 4.079939 1.816052 11.021592 5.487983 4.207547 2.433650 3.784154 2.837128 5.044127 4.882276 6.476982 1.392061 2.418231 4.478827 0.000000 6.675925 2.757453 2.782868 10.459224 6.356849 3.712967 2.857382 4.299563 2.481229 4.837732 5.087139 6.127826 2.469825 1.393462 5.335850 1.422660 0.000000 6.237011 6.522569 9.324698 4.101143 5.349212 3.742862 5.252383 4.414894 4.904458 2.550320 3.018648 1.421989 6.664990 6.159439 5.293564 7.562480 7.376689 0.000000 7.265858 4.722070 8.804280 4.101771 6.717687 2.794128 5.148940 4.972382 4.164706 2.509603 3.838110 1.423325 6.515994 4.985316 6.294061 6.993881 6.362268 2.445568 0.000000 2.032872 7.249940 5.434812 10.501882 2.418405 5.261780 3.262911 2.618870 4.598072 4.911136 3.687265 6.160945 3.293092 5.577742 1.529153 4.567081 5.587660 6.468703 7.351614 0.000000 7.448526 7.419944 10.662235 2.789727 6.657194 4.889189 6.620683 5.824230 6.148751 3.840848 4.428241 2.464815 8.040444 7.308369 6.674878 8.881030 8.589452 1.409945 2.828154 7.829086 0.000000 8.332567 5.887255 10.205098 2.794743 7.804987 4.201098 6.536533 6.258454 5.570879 3.812526 5.025073 2.465272 7.914587 6.341812 7.496541 8.396900 7.727914 2.830249 1.407339 8.575736 2.461643 0.000000 8.393319 7.130382 11.037806 1.819997 7.758587 5.049940 7.148554 6.594646 6.404984 4.309666 5.240280 2.822097 8.567607 7.365412 7.638700 9.227755 8.722174 2.426472 2.424917 8.764174 1.408237 1.410249 0.000000 4.013037 6.388062 7.445714 6.813338 2.696937 3.416325 3.436520 2.142312 3.863559 2.207744 1.092304 2.812696 4.669409 5.303636 2.621092 5.860705 6.156786 2.715263 4.221306 3.860689 4.068440 5.201554 5.118385 0.000000 4.554356 5.732041 2.893171 11.064034 3.700710 4.677678 2.203928 2.814318 3.496123 4.954392 4.190347 6.431171 1.093092 3.927381 2.796709 2.153064 3.449554 7.182845 7.335920 2.771799 8.585656 8.712978 9.246634 4.897094 0.000000 7.648227 2.891605 2.908453 11.185065 7.424030 4.593495 3.949858 5.392144 3.473316 5.803290 6.151460 7.014901 3.452550 2.168594 6.405273 2.191790 1.092628 8.315593 7.094193 6.580255 9.473893 8.412966 9.496995 7.228656 4.339030 0.000000 5.628246 7.090432 9.230631 4.940411 4.541861 4.139946 5.135162 4.054813 5.096568 2.804226 2.710375 2.197836 6.488473 6.461721 4.657224 7.538878 7.559498 1.094269 3.449756 5.849758 2.150712 3.924139 3.406880 2.044028 6.849984 8.564910 0.000000 7.466959 3.720079 8.214703 4.973729 7.030133 2.400088 4.886309 5.022609 3.682041 2.683539 4.117902 2.165857 6.155233 4.235704 6.457860 6.430301 5.628599 3.428713 1.093636 7.429909 3.921609 2.179190 3.425101 4.734710 7.076958 6.258331 4.347634 0.000000 2.558958 8.257407 5.894313 11.328561 2.573563 6.280239 4.204914 3.529985 5.597487 5.869969 4.563590 7.078737 4.045222 6.542757 2.176757 5.289383 6.437671 7.263523 8.323634 1.098817 8.601683 9.517619 9.620295 4.582497 3.287512 7.396491 6.540039 8.448442 0.000000 2.537998 6.721708 4.524165 10.917134 3.305777 5.151341 2.966583 2.837464 4.270607 5.084604 4.067991 6.441048 2.663844 5.017270 2.228512 3.769942 4.838948 6.959946 7.495890 1.097506 8.338584 8.791656 9.143188 4.490384 2.178408 5.762115 6.479399 7.415398 1.830204 0.000000 7.807970 8.487857 11.493751 2.917988 6.959237 5.870783 7.410957 6.470870 7.076785 4.728843 5.085758 3.457614 8.811547 8.295345 7.133526 9.739882 9.541251 2.181335 3.921493 8.279335 1.093380 3.449312 2.176721 4.520443 9.265159 10.458344 2.479291 5.014978 8.959881 8.896248 0.000000 9.251994 6.002521 10.736621 2.925985 8.818111 4.839978 7.278478 7.151665 6.174803 4.688765 5.986294 3.458683 8.608647 6.746893 8.453432 8.950145 8.137505 3.923896 2.179964 9.496563 3.449386 1.093684 2.178946 6.244281 9.473446 8.710597 5.017680 2.525664 10.468835 9.636132 4.347584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H9BrCl3NO</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="1.995158"
                                 y3="3.542806"
                                 z3="-1.224563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.279925"
                                 y3="-4.106201"
                                 z3="-0.964214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.306164"
                                 y3="-2.325763"
                                 z3="0.477866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-7.299862"
                                 y3="0.01756"
                                 z3="-0.045198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.44456"
                                 y3="2.701242"
                                 z3="2.233149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.614884"
                                 y3="-1.370016"
                                 z3="-0.060978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.638996"
                                 y3="-0.469471"
                                 z3="0.486727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.014393"
                                 y3="0.787466"
                                 z3="0.826899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7467"
                                 y3="-1.520142"
                                 z3="0.020635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1856"
                                 y3="-0.20276"
                                 z3="0.328329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.377328"
                                 y3="0.896562"
                                 z3="0.779952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.669076"
                                 y3="-0.118686"
                                 z3="0.248499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.035945"
                                 y3="-0.733491"
                                 z3="0.640195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.339061"
                                 y3="-2.7799"
                                 z3="-0.348501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.778596"
                                 y3="2.029343"
                                 z3="1.219987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.533846"
                                 y3="-1.982566"
                                 z3="0.280002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.706662"
                                 y3="-3.020506"
                                 z3="-0.232257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.390903"
                                 y3="1.031975"
                                 z3="0.66921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.398275"
                                 y3="-1.229601"
                                 z3="-0.261392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.889047"
                                 y3="2.538722"
                                 z3="0.300346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.797455"
                                 y3="1.078504"
                                 z3="0.583242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.802168"
                                 y3="-1.197545"
                                 z3="-0.35445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.484406"
                                 y3="-0.0387"
                                 z3="0.070322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.831625"
                                 y3="1.848147"
                                 z3="1.064955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.70662"
                                 y3="0.008153"
                                 z3="1.081795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.133465"
                                 y3="-3.986607"
                                 z3="-0.512121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.874767"
                                 y3="1.907516"
                                 z3="1.074742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.837388"
                                 y3="-2.112828"
                                 z3="-0.579753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.514592"
                                 y3="3.279396"
                                 z3="0.817545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.476797"
                                 y3="1.756634"
                                 z3="-0.197055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.347886"
                                 y3="1.965054"
                                 z3="0.909636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.356714"
                                 y3="-2.053872"
                                 z3="-0.748569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H9BrCl3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.4509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1833463 0.0921735 0.0661971</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= 14028 NPrTT= 69498 LenC2= 11481 LenP2D= 35574.</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= 4.02D-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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32.</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">-2175.12430147207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.02012780140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104173670668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.26201564024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241887838843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2173.26649771987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.995517920375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.23621025639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.969712536518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.41043832597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174228069581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.44781973011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037381404144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45374319893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005923468822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45463055251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000887353579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45480230435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171751843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481587011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013565755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481781684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001946732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481815248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481822072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481822408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481822476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481822474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2175.45481822479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-2175.45481822</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.158888221994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210527298720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.832561011930e+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">IVT=      245917 IEndB=      245917 NGot=   402653184 MDV=   402498710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402498710 LenY=   402423740</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">Fock matrices will be formed incrementally for  20 cycles.</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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652587 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 0 Test12= 1.68D-14 1.01D-09 XBig12= 1.31D+03 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 97 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.68D-14 1.01D-09 XBig12= 1.98D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.68D-14 1.01D-09 XBig12= 1.55D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.68D-14 1.01D-09 XBig12= 2.85D-03 6.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.68D-14 1.01D-09 XBig12= 7.39D-07 7.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.68D-14 1.01D-09 XBig12= 9.73D-11 6.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.01D-09 XBig12= 1.72D-14 8.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 99 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 275.91 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">437.993 -38.163 258.037 16.659 31.105 131.700</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">812.711 -93.623 524.110 43.159 109.654 257.306</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">PT4637.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T10:19:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.73114 -100.72307 -100.71335 -18.80035 -14.02849 -10.03706 -10.00318 -9.99881 -9.98660 -9.98373 -9.98335 -9.98230 -9.97197 -9.96931 -9.95658 -9.95420 -9.95195 -9.94213 -9.93613 -9.93490 -9.93268 -9.92659 -9.21010 -9.20188 -9.19236 -7.03601 -7.02802 -7.02211 -7.02161 -7.01809 -7.01408 -7.01298 -7.00452 -7.00395 -0.99567 -0.90761 -0.84625 -0.82348 -0.81433 -0.79705 -0.78101 -0.77667 -0.76016 -0.72666 -0.70597 -0.70248 -0.68367 -0.67818 -0.62913 -0.61376 -0.59015 -0.57370 -0.55945 -0.53293 -0.50902 -0.49803 -0.49145 -0.47101 -0.45558 -0.44941 -0.43617 -0.43191 -0.43093 -0.42364 -0.41678 -0.41208 -0.40575 -0.39996 -0.39654 -0.39059 -0.37736 -0.37140 -0.36534 -0.35864 -0.35103 -0.34090 -0.33600 -0.33098 -0.31874 -0.29681 -0.29539 -0.28719 -0.28501 -0.27812 -0.27450 -0.26653 -0.26354 -0.25272 -0.24603 -0.24078 -0.23294 -0.22237</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.14654 -0.11810 -0.09858 -0.06920 -0.06010 -0.05523 -0.05261 -0.02805 -0.02298 -0.01353 0.00853 0.03016 0.03643 0.04709 0.07273 0.08011 0.08906 0.09167 0.10776 0.11143 0.11409 0.12153 0.12612 0.13662 0.14169 0.14833 0.15390 0.15911 0.16993 0.17812 0.19541 0.19984 0.20435 0.20692 0.22000 0.22615 0.23645 0.24597 0.24766 0.25494 0.25778 0.27036 0.27492 0.27841 0.28646 0.28850 0.29369 0.30076 0.30386 0.31251 0.32178 0.32389 0.32735 0.32821 0.33339 0.34098 0.34602 0.34945 0.35206 0.36154 0.36423 0.36696 0.37462 0.38299 0.38687 0.39200 0.39563 0.39910 0.40231 0.40358 0.41881 0.42824 0.43091 0.43928 0.44241 0.44911 0.45931 0.46410 0.47528 0.47837 0.48569 0.49196 0.49832 0.50533 0.52343 0.52689 0.54288 0.55101 0.56910 0.57913 0.58098 0.59717 0.60431 0.61362 0.61820 0.63146 0.63665 0.64869 0.66006 0.66744 0.67916 0.68257 0.68872 0.69929 0.71377 0.72351 0.74229 0.76081 0.77618 0.78839 0.79514 0.80777 0.81299 0.84462 0.87205 0.88983 0.90688 0.91319 0.93385 0.94763 0.95354 0.95748 0.97876 0.98026 1.00006 1.00845 1.03007 1.03955 1.08230 1.09344 1.11002 1.11537 1.13941 1.15019 1.18306 1.20128 1.20702 1.23017 1.27128 1.27482 1.30748 1.37159 1.43231 1.47205 1.48921 1.62247 5.84673 5.86220 5.86469 5.87966 5.88417 5.89533 5.89748 5.89984 5.90677 6.47202 8.78288 8.80626 8.86178 22.22279 22.37226 22.44813 22.48278 22.50283 22.52322 22.54859 22.55071 22.57863 22.60658 22.65529 22.67349 22.68400 22.70163 22.74067 22.75090 22.77155 31.54278 41.49418 217.67983 217.70879 217.77552</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br Cl Cl Cl O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.039427 0.004443 -0.028722 -0.043997 -0.161084 -0.006364 0.352647 0.293391 -0.016427 0.054012 -0.379470 0.367460 -0.351574 -0.239732 0.106471 -0.171718 -0.244457 -0.359347 -0.351597 -0.784055 -0.224964 -0.215545 -0.113541 0.252017 0.263236 0.287717 0.226876 0.295220 0.318496 0.312889 0.258907 0.259387</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 Cl Cl Cl O N 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">0.039427 0.004443 -0.028722 -0.043997 -0.161084 -0.006364 0.352647 0.293391 -0.016427 0.054012 -0.127453 0.367460 -0.088338 -0.239732 0.106471 -0.171718 0.043259 -0.132471 -0.056377 -0.152670 0.033943 0.043842 -0.113541</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">8.12351753e-01 2.87602294e-02 -7.48223158e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.37993355e+02 -3.81625442e+01 2.58037367e+02 1.66588289e+01 3.11048486e+01 1.31699650e+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">-2.6859 -0.0015 -0.0012 -0.0009 4.1417 5.5530 15.6295 21.9936 23.1694</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">15.4915 21.9034 23.1144 34.3105 56.2936 61.6163 93.4492 98.0618 129.9155 146.5810 164.7629 172.9749 184.1847 195.5967 220.8142 257.2074 273.9457 308.7923 332.0946 359.8479 388.1158 399.5812 406.3472 430.7240 458.2504 473.6151 489.3368 497.0696 541.3103 551.2858 566.2601 575.3032 625.7358 653.6086 676.9903 680.9948 727.6494 743.0271 764.0482 783.5683 795.0233 825.4669 833.1988 853.3936 866.1670 870.2646 873.8138 896.9836 920.3790 957.3065 993.3330 999.0835 1000.1056 1057.7050 1075.0848 1077.3585 1096.1776 1115.3458 1163.2387 1187.7780 1201.7595 1218.0646 1246.2722 1278.7511 1300.2448 1304.7172 1338.1752 1353.7990 1369.7807 1390.5252 1404.4027 1425.3204 1428.8153 1473.3071 1493.7465 1521.4734 1569.0273 1578.8957 1588.8966 1595.4323 1602.5585 3075.4525 3149.4069 3159.9539 3165.6800 3174.2023 3174.3031 3177.1478 3179.9008 3183.0643</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.2892 8.9753 15.1938 19.6162 10.3964 13.9430 7.5512 11.3688 9.6557 7.0225 17.9810 8.5353 10.4869 4.9214 12.3925 6.4509 6.9504 6.0654 5.2650 11.2829 7.7560 9.2638 2.8912 5.7964 5.7990 8.6885 3.8959 4.7579 6.5213 5.0731 3.8560 5.2929 7.1733 6.8371 4.7090 6.0957 3.2187 8.3462 7.0257 6.5146 4.2657 1.3837 7.0031 1.4504 1.7890 4.0214 1.4480 1.7809 1.6959 1.3771 5.1853 2.1751 1.9049 3.4726 2.4797 1.7935 1.8543 1.3786 2.3534 1.1863 1.6618 1.1891 2.0254 2.7166 1.3577 3.6618 4.3773 3.0132 6.5143 8.9724 3.8051 2.4869 1.2920 3.7889 3.5106 8.7073 7.9693 7.5327 8.0249 8.1056 6.5685 1.0551 1.0889 1.0887 1.0952 1.0983 1.1061 1.0940 1.0952 1.0936</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">35 17 17 17 8 7 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</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.055E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.062E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H9Br1Cl3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7991148 0.0767994 -0.1478456</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.60" size="3">-0.000030840 -0.000004047 -0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000009835 -0.000010827 0.000024865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000032602 0.000094748 0.000001612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000006090 0.000043048 0.000021141</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.819911"
                        y3="-3.953662"
                        z3="-0.337698"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.716722"
                        y3="-1.453611"
                        z3="0.19486"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-7.07092"
                        y3="-0.38001"
                        z3="0.178995"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.476514"
                        y3="3.512398"
                        z3="0.98427"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.29269"
                        y3="-1.162899"
                        z3="-0.060233"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88671"
                        y3="0.031748"
                        z3="0.057972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.159022"
                        y3="1.277074"
                        z3="0.131249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.079535"
                        y3="-1.173248"
                        z3="-0.059492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.954735"
                        y3="0.012844"
                        z3="0.077928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.236833"
                        y3="1.254076"
                        z3="0.176585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.441144"
                        y3="-0.050232"
                        z3="0.105376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.31004"
                        y3="-0.067355"
                        z3="0.153036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.773735"
                        y3="-2.431285"
                        z3="-0.157332"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.815065"
                        y3="2.637321"
                        z3="0.142161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.909903"
                        y3="-1.320737"
                        z3="0.069185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.163271"
                        y3="-2.519643"
                        z3="-0.101482"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.249627"
                        y3="1.104787"
                        z3="0.290682"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.082897"
                        y3="-1.310708"
                        z3="-0.05339"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.809736"
                        y3="2.989628"
                        z3="-0.964554"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6562"
                        y3="1.010397"
                        z3="0.314911"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.485785"
                        y3="-1.420615"
                        z3="-0.032687"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.255547"
                        y3="-0.253372"
                        z3="0.151197"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.767632"
                        y3="2.205343"
                        z3="0.257026"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.927192"
                        y3="0.814998"
                        z3="0.341258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.668564"
                        y3="-3.485909"
                        z3="-0.171083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.801772"
                        y3="2.09423"
                        z3="0.424298"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.455264"
                        y3="-2.195559"
                        z3="-0.19179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.386777"
                        y3="3.886315"
                        z3="-0.69927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44283"
                        y3="2.159438"
                        z3="-1.302925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2733"
                        y3="1.90135"
                        z3="0.459374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.973043"
                        y3="-2.391869"
                        z3="-0.156747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.4509999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9BrCl3NO/c18-8-16(23)12-7-15(9-1-3-10(19)4-2-9)22-17-13(12)5-11(20)6-14(17)21/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,21,22,13,17,11,20,12,23,16,8,7,14,10,15,9,1,4,3,2,6,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.1/rA:32BrClClClO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s10;s7;s2s9;s5s8;s3s13;s14s16;s12;s12;s1s15;s18;s19;s4s21s22;s11;s13;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
