<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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="-5.46145"
                        y3="0.21773"
                        z3="0.29631"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.40628"
                        y3="-0.69471"
                        z3="-0.07856"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.11643"
                        y3="-2.93638"
                        z3="-0.82846"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.43635"
                        y3="3.1203"
                        z3="-0.32869"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.54068"
                        y3="2.10154"
                        z3="0.06424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.76734"
                        y3="-0.33517"
                        z3="-0.06153"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69134"
                        y3="-0.45198"
                        z3="0.01845"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35309"
                        y3="0.95807"
                        z3="0.08746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47713"
                        y3="0.71493"
                        z3="-0.13273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86903"
                        y3="2.05862"
                        z3="-0.17133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.66982"
                        y3="-1.39305"
                        z3="-0.29788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36576"
                        y3="-1.66063"
                        z3="0.2974"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.75411"
                        y3="1.1274"
                        z3="0.21773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88343"
                        y3="0.6498"
                        z3="-0.17277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.05154"
                        y3="-1.24757"
                        z3="-0.19825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.75538"
                        y3="-1.73012"
                        z3="0.27327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57344"
                        y3="0.01832"
                        z3="0.09814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.50865"
                        y3="-0.57704"
                        z3="0.00408"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97629"
                        y3="3.02685"
                        z3="0.14801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.81833"
                        y3="-2.55845"
                        z3="0.58396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1724"
                        y3="2.11881"
                        z3="0.39789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.45664"
                        y3="1.57245"
                        z3="-0.33123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71452"
                        y3="-2.10114"
                        z3="-0.36166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.25631"
                        y3="-2.68181"
                        z3="0.47164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C13H6Br2ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.40619999999984</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/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/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-6106.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=000282644.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">000282644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 12 12 13 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">17 18 11 10 8 10 19 7 8 11 9 12 13 10 14 15 16 20 17 21 18 22 17 23 18 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9088 1.9031 1.7233 1.214 1.4029 1.4299 1.0261 1.4655 1.4275 1.4105 1.4149 1.4119 1.4172 1.4754 1.4084 1.3929 1.3916 1.0899 1.3841 1.091 1.3883 1.0977 1.401 1.0931 1.4034 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">8 8 10 7 7 8 6 6 9 5 5 6 7 7 10 4 4 5 3 3 6 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 1 1 13 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 19 19 8 11 11 9 12 12 6 13 13 10 14 14 5 9 9 6 15 15 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 13 15 15 14 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">123.311 119.1966 117.3248 118.3547 125.889 115.7476 118.7637 123.6721 117.5051 119.9386 118.4645 121.5662 121.6679 121.2945 116.9319 117.1181 127.3906 115.4276 121.1863 115.7284 122.9822 121.0855 121.1452 117.7097 118.7847 120.1831 121.0287 119.1396 119.1203 121.7362 118.6225 120.6236 120.7487 119.8873 119.8495 120.2616 119.5267 119.0012 121.4538 119.8796 119.5208 120.5845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 19 19 8 8 19 19 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 7 7 14 14 7 7 10 10 3 3 6 6 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 13 6 13 4 9 4 9 9 12 9 12 5 13 5 13 3 15 3 15 10 14 10 14 16 20 16 20 17 21 17 21 4 5 4 5 18 22 18 22 17 23 17 23 18 24 18 24 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">3.2669 -174.7495 178.43 0.4136 171.2935 -11.3902 -3.954 173.3623 -17.2736 159.8575 161.605 -21.2639 11.4018 -170.6449 -167.5896 10.3637 -12.0659 171.7839 166.8384 -9.3118 9.0117 -174.8415 -168.2967 7.8502 175.6906 -7.1814 -7.1447 169.9833 173.1738 -6.1566 -4.8087 175.8608 -178.0497 4.9571 5.6432 -171.3501 -3.1206 177.5927 173.2013 -6.0854 -173.7385 5.4336 2.6059 -178.2221 1.7576 -178.7001 -175.466 4.0763 179.0731 -2.5004 -1.6023 176.8243 178.8543 -2.5602 -1.8783 176.7071 -177.9246 3.6408 2.9044 -175.5302 -178.154 3.2556 2.3057 -176.2848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7503 NPrTT= 37493 LenC2= 6955 LenP2D= 23231.</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= 202 RedAO= T EigKep= 4.19D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 13 out of a maximum of 142</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="66">0.00114 0.01230 0.01458 0.01558 0.01676 0.01687 0.01757 0.01782 0.01953 0.01999 0.02045 0.02054 0.02082 0.02108 0.02113 0.02129 0.02140 0.02156 0.02180 0.02219 0.04457 0.15310 0.15897 0.15990 0.16000 0.16027 0.16050 0.17072 0.17924 0.20352 0.22037 0.22666 0.23487 0.23702 0.24145 0.24682 0.24772 0.24998 0.25000 0.25033 0.25621 0.27911 0.30557 0.33951 0.34358 0.34447 0.34475 0.34732 0.34861 0.37873 0.38271 0.40106 0.40411 0.41117 0.42021 0.43352 0.43368 0.44428 0.44638 0.45694 0.45890 0.46156 0.47357 0.49803 0.74523 0.82985</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.19697733D-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">0.00071334 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000096 0.00000095</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">3.68796 3.69591 3.46613 2.39516 2.64508 2.64329 1.93674 2.80511 2.73208 2.70576 2.71861 2.70040 2.68040 2.80234 2.67780 2.65886 2.65634 2.05425 2.63998 2.06743 2.64160 2.06737 2.66157 2.06228 2.66989 2.06695 2.20863 2.07012 2.00444 2.04907 2.24895 1.98516 2.07991 2.17884 2.02444 2.09567 2.03724 2.15028 2.13850 2.13032 2.01437 2.10344 2.18516 1.99458 2.16593 1.94889 2.16837 2.13255 2.10383 2.04681 2.08088 2.09157 2.11073 2.08728 2.05414 2.14176 2.07397 2.09462 2.11460 2.09245 2.08918 2.10156 2.09200 2.08347 2.10772 2.09554 2.08831 2.09933 0.00012 -3.14152 3.14154 -0.00010 3.14132 -0.00042 -0.00010 3.14134 -0.00036 3.14084 3.14137 -0.00061 0.00029 -3.14125 -3.14142 0.00022 -0.00064 3.14127 3.14109 -0.00019 0.00005 3.14146 -3.14118 0.00023 -3.14135 0.00021 -0.00014 3.14142 3.14155 -0.00004 -0.00010 3.14151 -3.14143 0.00033 0.00033 -3.14110 -0.00015 3.14153 3.14127 -0.00024 -3.14128 0.00026 0.00003 3.14157 -0.00002 3.14154 -3.14158 -0.00003 3.14155 -0.00008 -0.00005 3.14150 -3.14145 -0.00002 0.00005 3.14148 -3.14152 0.00011 0.00013 -3.14143 3.14154 0.00010 -0.00002 -3.14145</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00000 0.00000 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00007 -0.00010 0.00008 0.00004 0.00025 0.00034 0.00011 0.00020 0.00059 0.00080 0.00056 0.00077 -0.00042 -0.00038 -0.00039 -0.00035 0.00063 0.00036 0.00060 0.00033 -0.00032 -0.00012 -0.00051 -0.00031 0.00007 0.00018 0.00027 0.00038 0.00017 0.00015 0.00013 0.00011 -0.00004 -0.00014 -0.00023 -0.00033 0.00011 0.00003 0.00030 0.00022 -0.00033 -0.00028 -0.00009 -0.00004 -0.00004 -0.00002 -0.00014 -0.00013 0.00005 0.00014 0.00008 0.00016 0.00004 0.00014 0.00012 0.00023 -0.00008 -0.00016 -0.00013 -0.00022 -0.00007 -0.00018 -0.00009 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00004 -0.00002 0.00015 -0.00005 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00006 -0.00003 0.00009 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00019 -0.00010 0.00000 0.00009 0.00016 0.00030 -0.00002 0.00011 0.00004 0.00034 -0.00006 0.00024 0.00000 -0.00009 0.00009 -0.00001 0.00019 0.00007 0.00009 -0.00003 0.00008 0.00016 -0.00020 -0.00012 -0.00022 -0.00023 0.00007 0.00006 -0.00006 -0.00007 0.00004 0.00003 -0.00009 -0.00023 -0.00017 -0.00031 0.00008 0.00004 0.00015 0.00011 -0.00007 -0.00006 0.00004 0.00005 0.00001 0.00006 0.00002 0.00007 0.00002 -0.00003 0.00003 -0.00002 -0.00011 0.00001 -0.00007 0.00005 -0.00006 -0.00001 -0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00002 -0.00001 0.00011 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00003 0.00007 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00020 0.00008 0.00013 0.00042 0.00064 0.00009 0.00032 0.00064 0.00114 0.00050 0.00101 -0.00041 -0.00047 -0.00030 -0.00036 0.00082 0.00043 0.00069 0.00030 -0.00024 0.00004 -0.00071 -0.00043 -0.00015 -0.00005 0.00034 0.00044 0.00011 0.00008 0.00017 0.00014 -0.00014 -0.00037 -0.00040 -0.00064 0.00019 0.00007 0.00046 0.00033 -0.00040 -0.00033 -0.00005 0.00002 -0.00003 0.00004 -0.00013 -0.00005 0.00008 0.00011 0.00011 0.00014 -0.00008 0.00015 0.00006 0.00028 -0.00014 -0.00017 -0.00020 -0.00024 -0.00001 -0.00023 -0.00008 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.68794 3.69590 3.46624 2.39514 2.64510 2.64333 1.93673 2.80507 2.73209 2.70571 2.71859 2.70038 2.68039 2.80233 2.67781 2.65885 2.65634 2.05426 2.64000 2.06744 2.64160 2.06737 2.66159 2.06228 2.66990 2.06695 2.20861 2.07013 2.00445 2.04909 2.24894 1.98516 2.07990 2.17880 2.02449 2.09567 2.03728 2.15024 2.13851 2.13029 2.01438 2.10344 2.18515 1.99459 2.16583 1.94893 2.16843 2.13251 2.10383 2.04684 2.08092 2.09156 2.11071 2.08728 2.05414 2.14176 2.07392 2.09465 2.11462 2.09246 2.08919 2.10153 2.09199 2.08348 2.10771 2.09555 2.08831 2.09933 -0.00013 3.14146 -3.14157 0.00003 -3.14145 0.00022 0.00000 -3.14153 0.00028 -3.14120 -3.14131 0.00040 -0.00013 3.14146 3.14146 -0.00014 0.00018 -3.14149 -3.14141 0.00011 -0.00020 3.14150 3.14129 -0.00020 -3.14150 0.00016 0.00020 -3.14132 -3.14153 0.00005 0.00007 -3.14154 -3.14156 -0.00004 -0.00007 3.14145 0.00004 3.14159 -3.14146 0.00010 3.14151 -0.00007 -0.00001 3.14159 -0.00005 3.14158 3.14148 -0.00008 -3.14156 0.00004 0.00006 -3.14154 -3.14153 0.00013 0.00011 -3.14142 3.14153 -0.00006 -0.00007 3.14152 3.14153 -0.00013 -0.00010 3.14143</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">0.000065 0.000014 0.004731 0.000713</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">-3.241111e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 12 12 13 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">17 18 11 10 8 10 19 7 8 11 9 12 13 10 14 15 16 20 17 21 18 22 17 23 18 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9516 1.9558 1.8342 1.2675 1.3997 1.3988 1.0249 1.4844 1.4458 1.4318 1.4386 1.429 1.4184 1.4829 1.417 1.407 1.4057 1.0871 1.397 1.094 1.3979 1.094 1.4084 1.0913 1.4128 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">8 8 10 7 7 8 6 6 9 5 5 6 7 7 10 4 4 5 3 3 6 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 1 1 13 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 19 19 8 11 11 9 12 12 6 13 13 10 14 14 5 9 9 6 15 15 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 13 15 15 14 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">126.5454 118.6089 114.8457 117.4031 128.8555 113.7414 119.1698 124.8382 115.992 120.0733 116.725 123.2017 122.5272 122.0581 115.4146 120.5183 125.2005 114.2812 124.0985 111.6633 124.2382 122.1859 120.5407 117.2734 119.2258 119.8383 120.9358 119.5925 117.6937 122.7138 118.8296 120.0129 121.1575 119.8885 119.7012 120.4102 119.8629 119.3739 120.7633 120.0657 119.6513 120.283</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 19 19 8 8 19 19 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 6 6 7 7 14 14 7 7 10 10 3 3 6 6 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 13 6 13 4 9 4 9 9 12 9 12 5 13 5 13 3 15 3 15 10 14 10 14 16 20 16 20 17 21 17 21 4 5 4 5 18 22 18 22 17 23 17 23 18 24 18 24 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.007 180.0043 -180.0032 -0.0059 -180.0155 -0.0242 -0.0057 -180.0144 -0.0205 -180.0432 -180.0125 -0.0351 0.0166 180.0194 180.0097 0.0125 -0.0368 -180.0187 -180.029 -0.0108 0.0028 179.9925 180.0235 0.0131 -179.9863 0.0121 -0.0083 -180.0099 -180.0027 -0.0021 -0.0055 -180.0048 -179.9905 0.0187 0.0192 180.0284 -0.0088 179.9962 -180.0184 -0.0135 180.0181 0.0149 0.002 179.9988 -0.0009 179.9969 180.0007 -0.0015 -180.0022 -0.0045 -0.0029 -180.0052 -179.992 -0.0011 0.0028 -180.0063 180.004 0.0062 0.0072 180.0095 179.9968 0.0059 -0.001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.461446"
                                 y3="0.217733"
                                 z3="0.296314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.406283"
                                 y3="-0.694712"
                                 z3="-0.07856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.11643"
                                 y3="-2.936382"
                                 z3="-0.828458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.436352"
                                 y3="3.120302"
                                 z3="-0.328693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.540679"
                                 y3="2.101544"
                                 z3="0.064244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.767336"
                                 y3="-0.335167"
                                 z3="-0.061526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.691338"
                                 y3="-0.451976"
                                 z3="0.018448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.35309"
                                 y3="0.958067"
                                 z3="0.087464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.477129"
                                 y3="0.714934"
                                 z3="-0.132733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.869027"
                                 y3="2.058623"
                                 z3="-0.171328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.669823"
                                 y3="-1.393045"
                                 z3="-0.297877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.365756"
                                 y3="-1.660633"
                                 z3="0.297402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.754112"
                                 y3="1.127399"
                                 z3="0.217729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.883433"
                                 y3="0.649799"
                                 z3="-0.172773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.051542"
                                 y3="-1.247566"
                                 z3="-0.198245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.755376"
                                 y3="-1.730124"
                                 z3="0.273274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.57344"
                                 y3="0.018319"
                                 z3="0.098143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.508646"
                                 y3="-0.577036"
                                 z3="0.004076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.97629"
                                 y3="3.026855"
                                 z3="0.148012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.818333"
                                 y3="-2.558454"
                                 z3="0.583956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.172404"
                                 y3="2.118813"
                                 z3="0.397888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.456636"
                                 y3="1.57245"
                                 z3="-0.331232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.714524"
                                 y3="-2.101135"
                                 z3="-0.361663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.256307"
                                 y3="-2.681809"
                                 z3="0.471639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6Br2ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.40619999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 10.912407 0.000000 5.485683 6.937811 0.000000 7.509671 5.511556 6.591652 0.000000 5.274140 6.573112 5.148699 2.258521 0.000000 4.740086 6.184103 2.734295 4.107053 2.450460 0.000000 6.195359 4.722186 3.187091 3.665614 2.835565 1.465527 0.000000 4.179749 6.960486 4.007699 3.553791 1.402886 1.427501 2.484486 0.000000 6.969585 4.174720 4.532404 2.413681 2.456224 2.478993 1.414921 2.849165 0.000000 6.609270 5.308121 5.415158 1.213995 1.429898 2.901719 2.524024 2.493191 1.475391 0.000000 4.162220 7.113863 1.723267 5.479012 3.690291 1.410479 2.561397 2.403442 3.791326 4.286699 0.000000 7.080886 4.171356 3.009376 4.822273 4.224078 2.536882 1.411916 3.780713 2.416762 3.781443 3.104948 0.000000 2.857153 8.366596 4.504534 4.672283 2.423180 2.482813 3.795427 1.417217 4.265718 3.761074 2.791804 4.975217 0.000000 8.369213 2.860307 5.411979 2.867358 3.726699 3.782942 2.460844 4.255688 1.408381 2.458174 4.992094 2.804016 5.671200 0.000000 2.863447 8.476720 2.644603 6.263903 4.194028 2.463486 3.832632 2.798426 4.936047 5.128594 1.392924 4.464170 2.429395 6.230937 0.000000 8.444575 2.867608 4.202351 5.062492 5.058592 3.803616 2.441076 4.913287 2.788739 4.255654 4.474620 1.391566 6.206688 2.424745 5.845981 0.000000 1.908823 9.009720 3.952941 5.907834 3.679486 2.832784 4.291370 2.411057 5.103609 4.896016 2.402611 5.220559 1.384073 6.493333 1.400960 6.568229 0.000000 9.009973 1.903077 5.258417 4.251523 4.855455 4.283320 2.820119 5.099017 2.411424 3.734308 5.251056 2.419132 6.494065 1.388269 6.597470 1.403387 7.107689 0.000000 5.294316 7.391795 6.044281 2.461061 1.026145 3.375020 3.860056 2.103694 3.382759 2.108233 4.496145 5.242141 2.602584 4.544311 4.764162 6.047303 3.974791 5.755293 0.000000 6.872087 4.996173 2.425088 5.784734 4.881864 2.806065 2.184760 4.162632 3.415073 4.678720 2.885607 1.089893 5.146066 3.889751 4.160072 2.129505 5.115021 3.391174 5.882720 0.000000 2.977270 9.040840 5.593384 4.771953 2.652846 3.466617 4.656333 2.180275 4.885754 4.081764 3.882652 5.906709 1.091021 6.257541 3.420890 7.068834 2.159341 7.215201 2.389539 6.151214 0.000000 9.042193 3.000832 6.441252 2.545074 4.051527 4.642594 3.444917 4.866851 2.166376 2.637736 5.922487 3.901254 6.250825 1.097705 7.094121 3.429896 7.212604 2.176104 4.689968 4.986239 6.691360 0.000000 2.976881 9.232946 2.768687 7.334577 5.283673 3.448861 4.719728 3.890604 5.910661 6.192637 2.164778 5.141756 3.417824 7.150969 1.093083 6.511559 2.173341 7.391267 5.835578 4.652970 4.321895 8.057400 0.000000 9.188977 2.978871 4.569014 6.133291 6.120747 4.688358 3.428790 5.885816 3.881830 5.346420 5.149740 2.155769 7.120370 3.413783 6.503442 1.093611 7.353614 2.170797 7.113962 2.443675 8.023698 4.333988 7.044435 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6276484 0.0893400 0.0789497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.748414"
                                 y3="-1.44617"
                                 z3="-0.007038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.440187"
                                 y3="-1.710193"
                                 z3="-0.004202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.76035"
                                 y3="1.166338"
                                 z3="0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8988"
                                 y3="0.701208"
                                 z3="0.004674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.140634"
                                 y3="-1.24271"
                                 z3="-0.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.845628"
                                 y3="-1.735827"
                                 z3="-0.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.634233"
                                 y3="0.076398"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.571884"
                                 y3="-0.523944"
                                 z3="0.001681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.970184"
                                 y3="2.989108"
                                 z3="0.009123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.924523"
                                 y3="-2.667156"
                                 z3="-0.007594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.140677"
                                 y3="2.192136"
                                 z3="0.005025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.420855"
                                 y3="1.662612"
                                 z3="0.008203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.817413"
                                 y3="-2.098818"
                                 z3="-0.010928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.370158"
                                 y3="-2.695628"
                                 z3="-0.004925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6Br2ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.40619999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 11.129885 0.000000 5.565352 7.351453 0.000000 7.594703 5.489624 6.992672 0.000000 5.302951 6.607152 5.351116 2.315946 0.000000 4.843747 6.309770 2.891200 4.225597 2.465267 0.000000 6.323044 4.826671 3.410720 3.738875 2.832357 1.484398 0.000000 4.237717 7.049994 4.163323 3.630849 1.399719 1.445752 2.503814 0.000000 7.052861 4.245648 4.847373 2.443861 2.421072 2.520864 1.438625 2.851118 0.000000 6.646130 5.356844 5.734696 1.267463 1.398768 2.959848 2.561830 2.499488 1.482932 0.000000 4.227443 7.328448 1.834195 5.641585 3.711923 1.431826 2.630653 2.409809 3.890071 4.380303 0.000000 7.307138 4.243688 3.155663 4.875586 4.257314 2.582430 1.428988 3.851205 2.431774 3.823284 3.199514 0.000000 2.911260 8.467003 4.625521 4.707583 2.399327 2.519508 3.836173 1.418408 4.265552 3.735626 2.801658 5.091069 0.000000 8.467554 2.918654 5.770694 2.832237 3.692783 3.837750 2.498337 4.266444 1.417030 2.451678 5.119372 2.818242 5.678234 0.000000 2.913570 8.694069 2.692453 6.401646 4.208485 2.509334 3.915423 2.810102 5.022453 5.197261 1.407009 4.604614 2.438894 6.344583 0.000000 8.669546 2.924944 4.430420 5.081703 5.083700 3.866975 2.481504 4.981769 2.810123 4.290160 4.603166 1.405675 6.312652 2.437626 6.006540 0.000000 1.951585 9.184034 4.033673 5.993269 3.681109 2.892198 4.371893 2.428689 5.156623 4.920433 2.423746 5.379744 1.397018 6.562848 1.408440 6.728503 0.000000 9.178740 1.955791 5.595185 4.230025 4.852367 4.354023 2.870933 5.143717 2.432775 3.749137 5.399643 2.439540 6.553949 1.397872 6.750896 1.412844 7.231082 0.000000 5.283304 7.407208 6.230054 2.478322 1.024877 3.385880 3.857180 2.093653 3.340085 2.052225 4.503065 5.281429 2.554847 4.494836 4.755986 6.073349 3.947300 5.742122 0.000000 7.165786 5.058885 2.319003 5.860673 4.948636 2.843385 2.191444 4.264012 3.433924 4.737037 2.938605 1.087060 5.317336 3.904331 4.307500 2.134957 5.320655 3.406166 5.965192 0.000000 3.026620 9.096622 5.718870 4.743404 2.609656 3.499574 4.683849 2.180139 4.850975 4.007010 3.895615 6.017688 1.094039 6.220784 3.434868 7.159944 2.172558 7.241241 2.312189 6.335514 0.000000 9.074934 3.067728 6.816774 2.437117 3.975214 4.676251 3.466709 4.837673 2.155402 2.588575 6.032089 3.911395 6.201099 1.094007 7.175951 3.446794 7.231214 2.191775 4.587027 4.997881 6.582864 0.000000 3.029007 9.469215 2.737489 7.483516 5.299798 3.484315 4.797435 3.901306 6.002967 6.268564 2.169499 5.271948 3.432023 7.276532 1.091313 6.672926 2.182930 7.555270 5.830446 4.775875 4.344020 8.157282 0.000000 9.446360 3.029999 4.725501 6.151210 6.154315 4.747022 3.464227 5.962350 3.903886 5.383764 5.268864 2.166996 7.245548 3.429397 6.670937 1.093780 7.532969 2.181043 7.152272 2.445802 8.141334 4.358554 7.212309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5984318 0.0861543 0.0753119</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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7503 NPrTT= 37493 LenC2= 6917 LenP2D= 23030.</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= 202 RedAO= T EigKep= 3.94D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24.</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">-1114.59968095361</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.53611415947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063566794138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.76762708378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231512924308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.77551920017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007892116395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88651220650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110993006331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88879083472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002278628217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88957533624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000784501514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964283076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067494523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964522889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002398126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964579211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964583145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964584253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964584322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964584334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88964584331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1114.88964584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.093564894309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.127851680620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.658693362376e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143434 IEndB=      143434 NGot=   402653184 MDV=   192312995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312995 LenY=   192271750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.03113781e-01 -5.44196743e-01 3.52626189e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">35 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017263289 0.001856140 0.001764350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020060415 -0.001406906 -0.000917561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010161611 -0.044694254 -0.015208069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045978268 0.060978347 -0.010359442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003953719 -0.021166185 0.002295756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005244295 0.005398435 0.002685122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009681556 0.001066411 -0.000315677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003807441 0.011363417 0.000387963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869691 0.005663084 -0.001521406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050454278 -0.036556679 0.009071221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010554084 0.023979928 0.011497948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596890 -0.009033967 0.003102972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007922613 0.009113637 0.000317136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375182 0.011344086 -0.001395927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009473340 -0.005314343 -0.001186420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206186 -0.009416501 0.003179641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736066 -0.003997991 0.000315210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004100920 -0.000096306 -0.001275302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004196835 -0.001042733 -0.001282233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042424 0.000492503 -0.002213787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510211 0.002096739 -0.000460644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002559968 -0.001114369 0.001219280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007521 0.000372302 -0.000521775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000331998 0.000115206 0.000821642</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060978347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014566857</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">-1114.90551522375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573389812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218674369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573467862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000780499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573456680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573498364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573499183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573499293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573499324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90573499321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1114.90573499</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">1.092762457290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.083028740903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636666663800e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143434 IEndB=      143434 NGot=   402653184 MDV=   192312995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312995 LenY=   192271750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-100.733038 -18.756363 -14.074331 -10.028624 -10.006198 -10.003068 -9.995205 -9.981747 -9.972708 -9.965013 -9.951932 -9.950458 -9.949144 -9.942552 -9.937767 -9.935788 -9.212278 -7.038089 -7.024242 -7.023911 -0.976083 -0.904635 -0.844158 -0.824913 -0.805317 -0.777372 -0.765795 -0.728152 -0.722808 -0.708170 -0.680622 -0.626752 -0.612412 -0.595552 -0.565759 -0.533401 -0.521589 -0.494989 -0.482572 -0.460445 -0.437054 -0.434418 -0.428292 -0.424721 -0.415535 -0.408893 -0.383317 -0.382873 -0.374523 -0.366494 -0.366096 -0.343607 -0.340812 -0.333558 -0.324510 -0.303763 -0.290361 -0.277660 -0.273737 -0.265723 -0.258089 -0.255998 -0.235224 -0.230914 -0.219743 -0.107063 -0.094685 -0.076989 -0.072749 -0.056821 -0.043162 -0.040812 -0.004345 0.027409 0.034082 0.040427 0.042132 0.047624 0.050392 0.053817 0.059464 0.089143 0.105704 0.115629 0.124542 0.138381 0.143147 0.144160 0.162100 0.164822 0.177188 0.184657 0.193389 0.206651 0.215880 0.229565 0.236980 0.245868 0.254341 0.265879 0.269733 0.270092 0.274944 0.278670 0.293699 0.306393 0.308550 0.315138 0.319937 0.326701 0.332878 0.343430 0.347401 0.362407 0.363814 0.365958 0.372498 0.376769 0.381926 0.389328 0.398602 0.400218 0.404033 0.409265 0.418975 0.429313 0.437369 0.439191 0.449221 0.454856 0.460825 0.479341 0.490651 0.501318 0.513389 0.513779 0.527790 0.528390 0.541829 0.578555 0.594864 0.600498 0.603619 0.637140 0.645684 0.674366 0.679991 0.683807 0.691467 0.724969 0.756050 0.781793 0.783145 0.784237 0.817819 0.836718 0.862320 0.866802 0.891163 0.920075 0.943721 0.961626 0.966638 0.979168 1.003819 1.019615 1.029223 1.062961 1.095660 1.126288 1.143692 1.164788 1.198375 1.249434 1.259796 1.331826 1.364366 1.405375 1.444495 1.701557 5.849353 5.887125 5.950160 7.494809 7.779156 8.871300 22.212971 22.401855 22.473352 22.515303 22.550028 22.568034 22.589384 22.639844 22.652962 22.687472 22.704274 22.745470 22.764519 31.475957 41.553971 217.773883</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">137.016722 29.117383 22.043341 15.955430 15.955848 15.954789 15.956730 15.956560 15.954223 15.954551 15.952291 15.953010 15.953264 15.954315 15.952736 15.953502 21.397873 20.478891 20.497441 20.496857 2.362934 2.102598 1.844395 1.418174 1.797189 1.400675 1.159805 1.286945 1.596439 1.935390 1.615402 1.625796 1.610350 1.673597 1.519407 1.606802 1.323774 1.564331 1.428582 1.215262 1.458222 1.543106 1.113835 1.771457 1.338888 1.253353 1.158393 1.897464 1.660245 1.060780 1.505364 1.489960 1.655945 1.424584 1.310801 1.207708 2.268822 0.834539 1.414842 0.784488 1.001002 1.299740 1.503978 2.384916 1.495193 1.624702 1.583097 1.800470 1.569994 1.462607 1.554352 2.359858 1.944505 0.574746 0.725609 0.581440 0.454967 0.377033 0.632658 0.398021 1.156199 1.554187 1.406292 2.065838 1.559044 1.447192 1.920276 1.274178 1.479152 1.284952 1.627618 1.433169 1.169225 1.386291 1.305801 1.222448 1.982777 1.718919 1.360755 1.781159 1.314010 2.097219 1.292622 1.635216 1.426729 1.402115 1.487735 1.542077 1.356042 1.549485 1.473359 1.449905 1.712027 2.076766 1.441479 2.068227 2.160742 1.509356 2.160604 1.868901 2.067457 1.913343 1.457041 2.147277 2.506933 1.383466 1.485345 1.973896 1.169498 1.975410 1.117060 1.830398 2.237302 2.476071 1.581746 2.547971 1.677357 2.679926 2.515082 3.149603 2.730317 2.503205 3.394491 1.992569 2.195361 3.167263 2.299150 2.387197 2.379464 2.597119 2.052725 2.533419 2.450381 2.590288 2.590633 2.586941 2.439660 2.820084 2.765038 2.672043 2.960445 2.928794 2.982549 2.834363 2.967861 2.958425 2.873420 3.119559 2.954015 2.993895 2.997463 3.108316 3.119917 2.870972 2.835103 2.940746 3.177824 3.245768 3.485859 5.207574 16.517383 16.575498 16.498456 3.570756 3.476061 34.698246 57.403368 57.401947 57.402658 57.401562 57.400699 57.408648 57.402676 57.402314 57.398641 57.399036 57.396720 57.383552 57.379583 80.072753 105.842616 562.023692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.092762457290D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3090.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T15:54:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br Cl O N C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.048514 0.044412 0.020975 -0.204153 -0.475343 0.386687 0.363376 0.309786 0.091055 0.009347 -0.363626 -0.354875 -0.367654 -0.290702 -0.231536 -0.193939 -0.223325 -0.251610 0.338755 0.262009 0.259486 0.290040 0.277031 0.255290</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-10.00307 -9.99521 -9.98175 -9.97271 -9.96501 -9.95193 -9.95046 -9.94914 -9.94255 -9.93777 -9.93579 -9.21228 -7.03809 -7.02424 -7.02391 -0.97608 -0.90464 -0.84416 -0.82491 -0.80532 -0.77737 -0.76579 -0.72815 -0.72281 -0.70817 -0.68062 -0.62675 -0.61241 -0.59555 -0.56576 -0.53340 -0.52159 -0.49499 -0.48257 -0.46045 -0.43705 -0.43442 -0.42829 -0.42472 -0.41553 -0.40889 -0.38332 -0.38287 -0.37452 -0.36649 -0.36610 -0.34361 -0.34081 -0.33356 -0.32451 -0.30376 -0.29036 -0.27766 -0.27374 -0.26572 -0.25809 -0.25600 -0.23522 -0.23091 -0.21974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.10706 -0.09469 -0.07699 -0.07275 -0.05682 -0.04316 -0.04081 -0.00434 0.02741 0.03408 0.04043 0.04213 0.04762 0.05039 0.05382 0.05946 0.08914 0.10570 0.11563 0.12454 0.13838 0.14315 0.14416 0.16210 0.16482 0.17719 0.18466 0.19339 0.20665 0.21588 0.22956 0.23698 0.24587 0.25434 0.26588 0.26973 0.27009 0.27494 0.27867 0.29370 0.30639 0.30855 0.31514 0.31994 0.32670 0.33288 0.34343 0.34740 0.36241 0.36381 0.36596 0.37250 0.37677 0.38193 0.38933 0.39860 0.40022 0.40403 0.40927 0.41897 0.42931 0.43737 0.43919 0.44922 0.45486 0.46082 0.47934 0.49065 0.50132 0.51339 0.51378 0.52779 0.52839 0.54183 0.57856 0.59486 0.60050 0.60362 0.63714 0.64568 0.67437 0.67999 0.68381 0.69147 0.72497 0.75605 0.78179 0.78314 0.78424 0.81782 0.83672 0.86232 0.86680 0.89116 0.92008 0.94372 0.96163 0.96664 0.97917 1.00382 1.01961 1.02922 1.06296 1.09566 1.12629 1.14369 1.16479 1.19837 1.24943 1.25980 1.33183 1.36437 1.40537 1.44449 1.70156 5.84935 5.88712 5.95016 7.49481 7.77916 8.87130 22.21297 22.40186 22.47335 22.51530 22.55003 22.56803 22.58938 22.63984 22.65296 22.68747 22.70427 22.74547 22.76452 31.47596 41.55397 217.77388</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-100.73304 -18.75636 -14.07433 -10.02862 -10.00620 -10.00307 -9.99521 -9.98175 -9.97271 -9.96501 -9.95193 -9.95046 -9.94914 -9.94255 -9.93777 -9.93579 -9.21228 -7.03809 -7.02424 -7.02391 -0.97608 -0.90464 -0.84416 -0.82491 -0.80532 -0.77737 -0.76579 -0.72815 -0.72281 -0.70817 -0.68062 -0.62675 -0.61241 -0.59555 -0.56576 -0.53340 -0.52159 -0.49499 -0.48257 -0.46045 -0.43705 -0.43442 -0.42829 -0.42472 -0.41553 -0.40889 -0.38332 -0.38287 -0.37452 -0.36649 -0.36610 -0.34361 -0.34081 -0.33356 -0.32451 -0.30376 -0.29036 -0.27766 -0.27374 -0.26572 -0.25809 -0.25600 -0.23522 -0.23091 -0.21974 -0.10706 -0.09469 -0.07699 -0.07275 -0.05682 -0.04316 -0.04081 -0.00434 0.02741 0.03408 0.04043 0.04213 0.04762 0.05039 0.05382 0.05946 0.08914 0.10570 0.11563 0.12454 0.13838 0.14315 0.14416 0.16210 0.16482 0.17719 0.18466 0.19339 0.20665 0.21588 0.22956 0.23698 0.24587 0.25434 0.26588 0.26973 0.27009 0.27494 0.27867 0.29370 0.30639 0.30855 0.31514 0.31994 0.32670 0.33288 0.34343 0.34740 0.36241 0.36381 0.36596 0.37250 0.37677 0.38193 0.38933 0.39860 0.40022 0.40403 0.40927 0.41897 0.42931 0.43737 0.43919 0.44922 0.45486 0.46082 0.47934 0.49065 0.50132 0.51339 0.51378 0.52779 0.52839 0.54183 0.57856 0.59486 0.60050 0.60362 0.63714 0.64568 0.67437 0.67999 0.68381 0.69147 0.72497 0.75605 0.78179 0.78314 0.78424 0.81782 0.83672 0.86232 0.86680 0.89116 0.92008 0.94372 0.96163 0.96664 0.97917 1.00382 1.01961 1.02922 1.06296 1.09566 1.12629 1.14369 1.16479 1.19837 1.24943 1.25980 1.33183 1.36437 1.40537 1.44449 1.70156 5.84935 5.88712 5.95016 7.49481 7.77916 8.87130 22.21297 22.40186 22.47335 22.51530 22.55003 22.56803 22.58938 22.63984 22.65296 22.68747 22.70427 22.74547 22.76452 31.47596 41.55397 217.77388</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.21531 0.78926 0.92757 1.36876 1.35926 0.16803 0.52161 0.54827 0.00985 0.02537 0.01786 1.21491 0.78766 0.92337 1.37841 1.35523 0.16718 0.53360 0.55033 0.00905 0.02727 0.01903 0.74384 1.22400 0.97506 1.00929 1.09225 0.93377 1.80285 1.78212 1.80239 0.22698 0.22901 0.22778 0.92720 0.65974 0.91399 0.93715 0.58146 0.97504 1.13252 0.85917 0.97291 0.86593 1.24047 1.09909 1.03483 0.39307 0.26863 0.38046 1.15915 0.83105 0.82574 0.76450 0.98668 0.98703 1.15080 0.12711 0.15748 0.46085 1.17426 0.81385 0.74220 0.46928 0.90835 0.88275 0.83240 -0.20070 -0.27034 0.21799 1.17435 0.81380 0.74937 0.46885 0.89215 0.92560 0.78077 -0.18253 -0.18772 0.21223 1.17436 0.81387 0.76108 0.35681 0.90872 0.86457 0.80280 -0.08783 -0.09913 0.19345 1.17431 0.81379 0.74909 0.50067 0.92275 0.89757 0.79751 -0.09202 -0.09960 0.24228 1.17448 0.81390 0.78808 0.22439 0.83902 0.91536 0.75228 0.20831 0.12444 0.17083 1.17449 0.81378 0.73803 0.78715 0.93280 0.75756 0.83330 0.08567 -0.06612 0.25661 1.17436 0.81395 0.75336 0.55806 0.92096 0.94930 0.74762 0.07164 0.12888 0.23691 1.17428 0.81405 0.74505 0.54666 0.89438 0.94030 0.81625 0.01823 0.17947 0.23534 1.17436 0.81391 0.75352 0.58403 0.91862 0.95643 0.74715 0.04304 0.09266 0.19294 1.17433 0.81401 0.75028 0.53281 0.90431 0.93054 0.79939 0.00477 0.10982 0.21242 1.17440 0.81402 0.75741 0.53422 0.92276 0.93489 0.75270 -0.00773 0.09865 0.21715 1.17451 0.81398 0.74555 0.69539 0.77777 0.94421 0.81060 -0.05292 0.05697 0.26529 1.17451 0.81396 0.74529 0.70278 0.76778 0.95427 0.80817 -0.03892 0.04530 0.26946 0.48709 0.16745 0.51158 0.23287 0.51044 0.23093 0.50399 0.19876 0.50727 0.20867 0.51173 0.23350</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br Cl O N C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.048851 0.033968 -0.043942 -0.247086 -0.450403 0.429962 0.353119 0.311301 0.093648 -0.011087 -0.313274 -0.355048 -0.364006 -0.276639 -0.232676 -0.198476 -0.231346 -0.242599 0.345458 0.255559 0.258624 0.297254 0.284062 0.254776</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02286932e+00 -5.50109652e-01 -2.07164278e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5999 -1.3982 -0.0053</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9520</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.2108 -128.5894 -132.2965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.2094 -0.0358 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8453 2.7762 -0.9309 -11.2094 -0.0358 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.0342 38.8998 0.3534 -21.1832 15.2200 0.0653 11.0332 28.1716 -0.0360 -0.1229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8280.9186 -2184.3644 -155.1458 74.7267 -3.2714 -104.8168 -3.5278 -3.6643 -3.4885 -1704.4102 -1485.2047 -394.1178 -0.7592 -1.7252 30.0318</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1114.905735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.888E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.355E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3718988,2.0640052,-0.6921065,-8.3339294,-0.0265881,0.0026295</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H6Br2Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0228693 -0.5501097 -0.0020716</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.56253828"
                        y3="0.37693576"
                        z3="-0.00296527">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002441 0.000005767 -0.000000684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001216 -0.000005027 -0.000002706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039511 -0.000030601 0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004756 -0.000014952 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014413 0.000006220 -0.000006325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007940 -0.000027761 0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012074 0.000004328 0.000020462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006330 0.000016921 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014131 -0.000001946 -0.000007479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025881 0.000013366 0.000001290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021744 0.000068941 -0.000008454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019145 -0.000003568 -0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014693 -0.000003138 -0.000002986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003304 -0.000001169 -0.000002666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003191 -0.000018022 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007077 -0.000005201 0.000000319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013454 0.000006798 0.000002411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006990 -0.000001305 0.000003897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004109 -0.000001708 -0.000000089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018457 -0.000010279 -0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000226 0.000003565 -0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001477 -0.000003017 0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001079 0.000004321 -0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000420 -0.000002532 -0.000000609</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.52718419"
                        y3="-0.56770448"
                        z3="0.00382877"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.32493224"
                        y3="-3.23079563"
                        z3="-0.01378282"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.50188957"
                        y3="3.16497801"
                        z3="0.01108696"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5342903"
                        y3="2.06155068"
                        z3="0.00624507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78011978"
                        y3="-0.39141363"
                        z3="-0.00246948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7011883"
                        y3="-0.48713166"
                        z3="-0.00139317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36137758"
                        y3="0.93233916"
                        z3="0.00173744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48191212"
                        y3="0.72121093"
                        z3="0.00325424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86445509"
                        y3="2.06947656"
                        z3="0.00710763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74841379"
                        y3="-1.4461699"
                        z3="-0.00703758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44018696"
                        y3="-1.7101933"
                        z3="-0.00420242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.76035046"
                        y3="1.16633789"
                        z3="0.00163966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89880046"
                        y3="0.70120759"
                        z3="0.00467381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.14063431"
                        y3="-1.24270962"
                        z3="-0.00727785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.84562782"
                        y3="-1.73582676"
                        z3="-0.00271043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63423313"
                        y3="0.07639758"
                        z3="-0.00281858"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5718837"
                        y3="-0.52394395"
                        z3="0.00168087"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97018408"
                        y3="2.98910779"
                        z3="0.00912298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.92452312"
                        y3="-2.66715641"
                        z3="-0.00759378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.14067693"
                        y3="2.19213619"
                        z3="0.00502498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4208546"
                        y3="1.66261193"
                        z3="0.00820292"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.81741338"
                        y3="-2.09881788"
                        z3="-0.0109283"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37015833"
                        y3="-2.69562783"
                        z3="-0.00492464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.40619999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H6Br2ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.56254"
                        y3="0.37694"
                        z3="-0.00297"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.52718"
                        y3="-0.5677"
                        z3="0.00383"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.32493"
                        y3="-3.2308"
                        z3="-0.01378"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.50189"
                        y3="3.16498"
                        z3="0.01109"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.53429"
                        y3="2.06155"
                        z3="0.00625"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78012"
                        y3="-0.39141"
                        z3="-0.00247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70119"
                        y3="-0.48713"
                        z3="-0.00139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36138"
                        y3="0.93234"
                        z3="0.00174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48191"
                        y3="0.72121"
                        z3="0.00325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86446"
                        y3="2.06948"
                        z3="0.00711"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.74841"
                        y3="-1.44617"
                        z3="-0.00704"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44019"
                        y3="-1.71019"
                        z3="-0.0042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.76035"
                        y3="1.16634"
                        z3="0.00164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8988"
                        y3="0.70121"
                        z3="0.00467"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.14063"
                        y3="-1.24271"
                        z3="-0.00728"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.84563"
                        y3="-1.73583"
                        z3="-0.00271"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63423"
                        y3="0.0764"
                        z3="-0.00282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57188"
                        y3="-0.52394"
                        z3="0.00168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97018"
                        y3="2.98911"
                        z3="0.00912"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.92452"
                        y3="-2.66716"
                        z3="-0.00759"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.14068"
                        y3="2.19214"
                        z3="0.00503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42085"
                        y3="1.66261"
                        z3="0.0082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.81741"
                        y3="-2.09882"
                        z3="-0.01093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37016"
                        y3="-2.69563"
                        z3="-0.00493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C13H6Br2ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.40619999999984</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/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/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-23977.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=000282644-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">000282644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000110 0.000038 0.003492 0.000944</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.436744e-07</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">1238.6938600684</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">458</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.562538"
                                 y3="0.376936"
                                 z3="-0.002965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.527184"
                                 y3="-0.567704"
                                 z3="0.003829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.324932"
                                 y3="-3.230796"
                                 z3="-0.013783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.50189"
                                 y3="3.164978"
                                 z3="0.011087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.53429"
                                 y3="2.061551"
                                 z3="0.006245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.78012"
                                 y3="-0.391414"
                                 z3="-0.002469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.701188"
                                 y3="-0.487132"
                                 z3="-0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.361378"
                                 y3="0.932339"
                                 z3="0.001737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.481912"
                                 y3="0.721211"
                                 z3="0.003254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.864455"
                                 y3="2.069477"
                                 z3="0.007108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.748414"
                                 y3="-1.44617"
                                 z3="-0.007038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.440187"
                                 y3="-1.710193"
                                 z3="-0.004202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.76035"
                                 y3="1.166338"
                                 z3="0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8988"
                                 y3="0.701208"
                                 z3="0.004674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.140634"
                                 y3="-1.24271"
                                 z3="-0.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.845628"
                                 y3="-1.735827"
                                 z3="-0.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.634233"
                                 y3="0.076398"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.571884"
                                 y3="-0.523944"
                                 z3="0.001681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.970184"
                                 y3="2.989108"
                                 z3="0.009123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.924523"
                                 y3="-2.667156"
                                 z3="-0.007594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.140677"
                                 y3="2.192136"
                                 z3="0.005025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.420855"
                                 y3="1.662612"
                                 z3="0.008203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.817413"
                                 y3="-2.098818"
                                 z3="-0.010928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.370158"
                                 y3="-2.695628"
                                 z3="-0.004925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6Br2ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.40619999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 11.129884 0.000000 5.565353 7.351453 0.000000 7.594703 5.489623 6.992672 0.000000 5.302951 6.607152 5.351117 2.315946 0.000000 4.843747 6.309770 2.891200 4.225598 2.465268 0.000000 6.323044 4.826671 3.410720 3.738875 2.832358 1.484398 0.000000 4.237716 7.049994 4.163323 3.630849 1.399719 1.445753 2.503814 0.000000 7.052860 4.245648 4.847373 2.443861 2.421072 2.520864 1.438626 2.851118 0.000000 6.646129 5.356844 5.734697 1.267463 1.398768 2.959849 2.561831 2.499489 1.482933 0.000000 4.227443 7.328448 1.834195 5.641586 3.711924 1.431826 2.630653 2.409809 3.890071 4.380303 0.000000 7.307138 4.243688 3.155663 4.875585 4.257314 2.582430 1.428988 3.851205 2.431773 3.823284 3.199514 0.000000 2.911260 8.467002 4.625522 4.707583 2.399327 2.519508 3.836172 1.418407 4.265551 3.735626 2.801658 5.091068 0.000000 8.467553 2.918654 5.770694 2.832236 3.692782 3.837750 2.498337 4.266444 1.417030 2.451678 5.119372 2.818242 5.678233 0.000000 2.913570 8.694068 2.692453 6.401647 4.208486 2.509333 3.915422 2.810102 5.022452 5.197262 1.407008 4.604614 2.438895 6.344582 0.000000 8.669546 2.924944 4.430420 5.081704 5.083700 3.866975 2.481504 4.981770 2.810123 4.290161 4.603166 1.405676 6.312652 2.437626 6.006540 0.000000 1.951585 9.184034 4.033674 5.993269 3.681109 2.892198 4.371892 2.428688 5.156623 4.920433 2.423746 5.379744 1.397018 6.562847 1.408441 6.728503 0.000000 9.178740 1.955791 5.595185 4.230025 4.852367 4.354023 2.870934 5.143718 2.432775 3.749138 5.399643 2.439540 6.553948 1.397873 6.750896 1.412844 7.231082 0.000000 5.283304 7.407208 6.230054 2.478323 1.024877 3.385881 3.857180 2.093654 3.340085 2.052225 4.503065 5.281429 2.554847 4.494835 4.755986 6.073349 3.947300 5.742123 0.000000 7.165785 5.058885 2.319003 5.860673 4.948636 2.843385 2.191443 4.264012 3.433924 4.737037 2.938605 1.087060 5.317335 3.904330 4.307499 2.134957 5.320655 3.406166 5.965192 0.000000 3.026619 9.096622 5.718870 4.743405 2.609657 3.499574 4.683849 2.180139 4.850974 4.007010 3.895614 6.017688 1.094039 6.220784 3.434868 7.159944 2.172558 7.241241 2.312190 6.335513 0.000000 9.074935 3.067727 6.816775 2.437117 3.975214 4.676251 3.466710 4.837674 2.155403 2.588575 6.032089 3.911395 6.201099 1.094007 7.175951 3.446795 7.231214 2.191775 4.587027 4.997881 6.582865 0.000000 3.029007 9.469214 2.737489 7.483516 5.299798 3.484315 4.797434 3.901305 6.002967 6.268564 2.169498 5.271948 3.432023 7.276531 1.091313 6.672926 2.182930 7.555270 5.830446 4.775874 4.344020 8.157282 0.000000 9.446360 3.030000 4.725500 6.151210 6.154315 4.747022 3.464227 5.962350 3.903886 5.383764 5.268864 2.166996 7.245547 3.429397 6.670936 1.093780 7.532969 2.181043 7.152272 2.445802 8.141333 4.358555 7.212309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H6Br2ClNO</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="-5.510683"
                                 y3="-0.296397"
                                 z3="-0.000781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.611412"
                                 y3="0.119912"
                                 z3="-0.000672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.106348"
                                 y3="3.105805"
                                 z3="0.001364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.413206"
                                 y3="-3.417179"
                                 z3="0.001373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.568212"
                                 y3="-2.218184"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.697143"
                                 y3="0.24371"
                                 z3="0.000442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.787041"
                                 y3="0.26889"
                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.340679"
                                 y3="-1.050919"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.509434"
                                 y3="-0.975213"
                                 z3="0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.828575"
                                 y3="-2.292604"
                                 z3="0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.614197"
                                 y3="1.343317"
                                 z3="0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.583353"
                                 y3="1.455436"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.749194"
                                 y3="-1.218141"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.925671"
                                 y3="-1.0226"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.014516"
                                 y3="1.206279"
                                 z3="0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.988424"
                                 y3="1.414218"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.57027"
                                 y3="-0.087878"
                                 z3="-0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.656242"
                                 y3="0.169169"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.047712"
                                 y3="-3.123974"
                                 z3="0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.113769"
                                 y3="2.435839"
                                 z3="-0.000793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.17786"
                                 y3="-2.224703"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.401428"
                                 y3="-2.007743"
                                 z3="0.000788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.649828"
                                 y3="2.093602"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.557993"
                                 y3="2.347998"
                                 z3="-0.001313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6Br2ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.40619999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Br2ClNO/c14-6-1-2-8-9(3-6)13(18)17-11-5-7(15)4-10(16)12(8)11/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,14,15,13,18,17,7,9,11,8,6,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24BrBrClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s7;s4s5s9;s3s6;s7;s8;s9;s11;s12;s1s13s15;s2s14s16;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5984317 0.0861543 0.0753119</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= 7503 NPrTT= 37493 LenC2= 6917 LenP2D= 23030.</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= 202 RedAO= T EigKep= 3.94D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24.</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">-1114.62813059614</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.89069830729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.737432288847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.49964473361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.608946426318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.79736240427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297717670654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.88777435947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090411955206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.89978374408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012009384604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90505587830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005272134224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90565505904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599180741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90570743320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052374157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572506001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017626814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572662162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001561611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572695644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572700624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572701261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572701336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572701336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.90572701339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1114.90572701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.092762473922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.083028809767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636666748763e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214523126.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143758 IEndB=      143758 NGot=   402653184 MDV=   192312671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312671 LenY=   192271426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652738 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=214386944.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 0 Test12= 1.19D-14 1.33D-09 XBig12= 1.00D+03 2.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 73 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 1.60D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.89D+00 2.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 4.24D-03 8.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 1.09D-06 1.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 1.28D-10 1.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 1.79D-14 9.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 382 with 75 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 215.93 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">382.004 -1.454 200.168 0.001 -0.010 65.609</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">679.014 -25.184 460.658 0.026 -0.046 97.059</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">PT1622.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T20:50:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.73303 -18.75637 -14.07433 -10.02862 -10.00620 -10.00307 -9.99521 -9.98174 -9.97271 -9.96501 -9.95193 -9.95046 -9.94914 -9.94255 -9.93777 -9.93579 -9.21227 -7.03809 -7.02424 -7.02391 -0.97608 -0.90463 -0.84416 -0.82491 -0.80532 -0.77737 -0.76580 -0.72815 -0.72281 -0.70817 -0.68062 -0.62675 -0.61241 -0.59555 -0.56576 -0.53340 -0.52159 -0.49499 -0.48257 -0.46045 -0.43705 -0.43442 -0.42829 -0.42472 -0.41553 -0.40889 -0.38332 -0.38287 -0.37452 -0.36649 -0.36610 -0.34361 -0.34081 -0.33356 -0.32451 -0.30376 -0.29036 -0.27765 -0.27374 -0.26572 -0.25809 -0.25600 -0.23522 -0.23092 -0.21974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.10706 -0.09468 -0.07699 -0.07275 -0.05682 -0.04316 -0.04081 -0.00434 0.02741 0.03409 0.04043 0.04213 0.04763 0.05040 0.05382 0.05947 0.08915 0.10570 0.11563 0.12454 0.13838 0.14315 0.14416 0.16210 0.16483 0.17719 0.18466 0.19339 0.20666 0.21589 0.22959 0.23698 0.24587 0.25434 0.26588 0.26975 0.27009 0.27496 0.27866 0.29370 0.30640 0.30853 0.31515 0.31994 0.32670 0.33289 0.34343 0.34740 0.36241 0.36382 0.36596 0.37249 0.37677 0.38192 0.38932 0.39860 0.40023 0.40404 0.40924 0.41896 0.42931 0.43737 0.43920 0.44921 0.45485 0.46082 0.47933 0.49065 0.50131 0.51339 0.51378 0.52778 0.52839 0.54182 0.57856 0.59487 0.60049 0.60362 0.63714 0.64570 0.67437 0.67998 0.68381 0.69147 0.72497 0.75606 0.78178 0.78314 0.78424 0.81783 0.83672 0.86231 0.86682 0.89117 0.92009 0.94373 0.96164 0.96664 0.97917 1.00383 1.01962 1.02923 1.06296 1.09568 1.12632 1.14369 1.16483 1.19839 1.24944 1.25979 1.33184 1.36436 1.40537 1.44448 1.70157 5.84935 5.88713 5.95016 7.49482 7.77916 8.87130 22.21297 22.40186 22.47335 22.51530 22.55003 22.56804 22.58938 22.63984 22.65296 22.68747 22.70428 22.74547 22.76452 31.47596 41.55396 217.77389</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br Cl O N C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.048862 0.033959 -0.043924 -0.247105 -0.450323 0.430052 0.353122 0.311165 0.093562 -0.011057 -0.313337 -0.354936 -0.363918 -0.276555 -0.232707 -0.198547 -0.231390 -0.242601 0.345449 0.255549 0.258600 0.297219 0.284069 0.254792</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br Br Cl O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.048862 0.033959 -0.043924 -0.247105 -0.104874 0.430052 0.353122 0.311165 0.093562 -0.011057 -0.313337 -0.099387 -0.105318 0.020664 0.051361 0.056245 -0.231390 -0.242601</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">-9.95671085e-01 5.98200926e-01 -7.89287569e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.82004229e+02 -1.45411467e+00 2.00168199e+02 9.30216526e-04 -9.67461888e-03 6.56087907e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7450 -1.8668 -0.0010 0.0005 0.0013 3.7185 14.5392 35.4861 90.4669</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">14.5361 35.4834 90.4660 90.6432 146.1280 149.8733 151.9963 168.3466 203.9768 221.4184 254.1976 283.3259 328.9702 341.6450 374.1696 407.7875 428.1598 474.2937 493.3004 509.7969 522.9080 552.9071 577.4362 611.7420 658.4227 673.5498 695.9626 716.7253 748.8149 768.7704 791.0619 808.2260 835.0106 853.9943 865.0814 934.5344 942.4523 972.5353 982.9464 1081.8215 1095.2504 1115.7272 1154.0761 1185.9130 1247.3176 1253.3597 1289.1785 1291.8716 1351.1183 1375.6185 1385.6981 1396.1310 1442.0365 1449.9862 1480.3430 1540.0827 1565.4726 1587.7350 1602.4491 1633.0943 3157.9813 3165.8733 3166.9886 3194.2613 3234.1171 3513.5927</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">14.1507 8.0425 20.3601 8.9612 6.0492 6.5154 15.4647 33.1943 24.3559 5.9517 4.9667 18.7165 6.6788 11.0987 5.4621 7.9848 4.0772 8.0972 8.1875 4.3638 7.5890 4.1636 3.6462 6.0003 2.4786 7.7623 7.9696 2.2580 2.7023 8.3375 3.1546 7.2226 1.7353 1.4216 1.5795 6.9972 1.4375 1.3728 7.2419 2.0346 5.7155 1.8417 2.2866 1.6706 1.8657 1.8512 2.9055 1.8854 2.8541 5.3239 5.6275 4.2927 5.5152 2.2564 2.9395 7.9615 7.6415 7.2501 6.9345 5.2415 1.0931 1.0924 1.0926 1.0933 1.0913 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0018 0.0060 0.0982 0.0434 0.0761 0.0862 0.2105 0.5543 0.5971 0.1719 0.1891 0.8852 0.4259 0.7633 0.4506 0.7823 0.4404 1.0732 1.1739 0.6682 1.2226 0.7499 0.7163 1.3230 0.6331 2.0748 2.2744 0.6834 0.8928 2.9032 1.1631 2.7798 0.7129 0.6109 0.6964 3.6005 0.7523 0.7650 4.1225 1.4029 4.0395 1.3508 1.7944 1.3843 1.7102 1.7134 2.8451 1.8539 3.0698 5.9357 6.3666 4.9299 6.7572 2.7950 3.7953 11.1258 11.0336 10.7683 10.4914 8.2363 6.4227 6.4510 6.4565 6.5725 6.7250 7.8303</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.0923 1.0579 0.0442 1.4982 0.0001 1.0805 0.3120 0.2789 0.0098 0.0684 2.9258 5.3210 0.6308 20.9615 5.3281 2.0584 2.7343 7.4917 6.1101 9.1399 7.4577 0.4295 0.7883 19.4738 27.7370 36.0106 20.6403 5.1130 82.5457 44.4518 0.5261 17.3091 30.1582 23.6934 41.8964 72.9548 10.8328 1.1355 16.5046 3.6020 14.6517 27.5316 5.9224 21.9841 56.6150 22.4148 90.4972 9.9450 16.0537 94.5109 13.6837 25.0775 15.0982 143.9432 13.9295 46.1194 98.3108 28.3430 187.7135 386.3066 1.3645 1.6682 5.0675 2.2741 9.3032 42.4434</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">35 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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               </property>
               <property>
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</module>
