<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268324</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.86494"
                        y3="1.86723"
                        z3="1.91135"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.95031"
                        y3="-0.06647"
                        z3="-2.16992"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.69969"
                        y3="1.65417"
                        z3="-0.67352"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.35389"
                        y3="-1.40903"
                        z3="0.00412"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.11176"
                        y3="-1.47485"
                        z3="0.2787"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.59736"
                        y3="1.12757"
                        z3="0.0624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26138"
                        y3="0.48197"
                        z3="0.01279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75707"
                        y3="0.16703"
                        z3="-0.20215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1375"
                        y3="-0.87563"
                        z3="0.29533"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54906"
                        y3="-1.19952"
                        z3="0.36668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.32081"
                        y3="-1.69287"
                        z3="0.59605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.90905"
                        y3="1.25494"
                        z3="-0.2733"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.13782"
                        y3="0.66722"
                        z3="-0.29087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.33828"
                        y3="-0.75139"
                        z3="-0.01581"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.65539"
                        y3="2.02998"
                        z3="-0.59333"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.73356"
                        y3="0.60624"
                        z3="0.12173"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.45505"
                        y3="-1.77975"
                        z3="0.55749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.16566"
                        y3="-2.69234"
                        z3="1.00444"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7911"
                        y3="2.32607"
                        z3="-0.47403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.20432"
                        y3="-2.47757"
                        z3="0.47465"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C9H6Br3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.81439999999986</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/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/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-986.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=000268324.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">000268324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 79 79 16 14 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="20">78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 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="20">3 3 3 0 2 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="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 8 13 14 9 14 20 7 8 15 9 12 10 16 11 11 17 18 13 19 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.0093 1.991 1.8868 1.2101 1.3856 1.4541 1.0259 1.4846 1.5289 1.117 1.3922 1.4315 1.4948 1.1186 1.4692 1.3434 1.0927 1.0908 1.3622 1.0961 1.4589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 14 1 1 1 7 7 8 6 6 9 2 2 2 6 6 10 5 5 7 8 8 11 9 9 10 7 7 13 3 3 12 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">14 20 20 7 8 15 8 15 15 9 12 12 6 10 16 10 16 16 7 11 11 11 17 17 10 18 18 13 19 19 12 14 14 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">123.2117 120.1157 116.6716 108.099 106.8267 103.6433 113.8031 112.238 111.5048 119.8243 120.5054 119.627 108.5608 106.4034 104.3285 113.7637 111.4305 111.7313 119.9662 119.2123 120.8167 121.8684 115.884 122.227 119.8129 118.1485 122.0386 120.4729 118.442 121.0849 121.5766 115.6672 122.756 115.7337 130.3076 113.9587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 14 20 20 9 9 20 20 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 12 12 6 6 9 9 2 2 6 6 16 16 5 5 7 7 8 8 17 17 7 7 19 19 3 3 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 9 9 9 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">7 11 7 11 4 13 4 13 9 12 9 12 9 12 2 10 16 2 10 16 2 10 16 5 11 5 11 13 19 13 19 11 17 11 17 11 17 10 18 10 18 9 18 9 18 3 14 3 14 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.4107 179.6215 -179.2102 0.0007 -179.8619 0.1137 -0.229 179.7466 92.0545 -85.5398 -26.4372 155.9685 -154.2594 28.1463 159.0783 -82.6711 44.7323 -81.7037 36.547 163.9504 46.4951 164.7458 -67.8508 -178.5813 2.2207 -0.9657 179.8363 178.6106 -1.2364 1.0115 -178.8355 94.5992 -83.7848 -24.8842 156.7318 -152.1316 29.4845 -167.1894 12.875 12.0145 -167.921 0.5078 -179.5592 178.7891 -1.2779 179.6567 -0.4827 -0.5004 179.3602 -0.2319 179.7969 179.8999 -0.0713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4371 NPrTT= 21382 LenC2= 4234 LenP2D= 15008.</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= 155 RedAO= T EigKep= 8.85D-04 NBF= 155</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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 7 out of a maximum of 120</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="54">0.00673 0.01227 0.01307 0.01419 0.01484 0.01606 0.01705 0.01866 0.01901 0.01973 0.02026 0.02181 0.02209 0.03677 0.04217 0.06168 0.06902 0.09657 0.11017 0.11582 0.13814 0.14600 0.15589 0.15998 0.16010 0.16025 0.17004 0.18982 0.21515 0.22140 0.23035 0.23582 0.23985 0.24539 0.24948 0.26186 0.27948 0.30387 0.31761 0.31902 0.32684 0.33709 0.34138 0.34509 0.34730 0.35139 0.36631 0.39680 0.43473 0.43762 0.47052 0.51994 0.53946 0.81980</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.02983424D-07.</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">0.00055885 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000275 0.00000274</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">4.05399 4.00108 3.65228 2.38617 2.61304 2.70786 1.93978 2.79835 2.87764 2.07449 2.65950 2.70984 2.81490 2.07283 2.75398 2.59011 2.06700 2.07154 2.61809 2.06965 2.78024 2.20935 2.09317 1.98057 1.90016 1.80905 1.73655 2.01884 1.99813 1.96622 2.07391 2.13268 2.07497 1.85202 1.85982 1.75157 2.01175 1.96372 1.99537 2.07128 2.09010 2.12179 2.10917 2.05956 2.11345 2.10222 2.07873 2.10190 2.11275 2.07716 2.09326 2.11564 2.03134 2.13620 2.09091 2.23050 1.96178 0.00144 3.13819 -3.12385 0.01290 -3.14026 0.00052 -0.01407 3.12671 1.61226 -1.46731 -0.41527 2.78834 -2.74548 0.45813 2.70735 -1.52210 0.80838 -1.49749 0.55624 2.88672 0.84717 2.90091 -1.05180 -3.08799 0.05854 -0.00634 3.14019 3.08912 -0.04479 0.00959 -3.12433 1.68816 -1.40570 -0.36120 2.82813 -2.67703 0.51230 -2.97394 0.13993 0.16267 -3.00665 0.00370 -3.10980 3.09608 -0.01742 3.13404 -0.00782 -0.01531 3.12603 0.00154 -3.13916 -3.13981 0.00268</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00008 -0.00005 0.00018 -0.00027 -0.00012 0.00018 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00006 0.00014 -0.00002 0.00005 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00010 0.00011 -0.00001 -0.00010 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00007 0.00010 0.00007 -0.00017 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">-0.00035 -0.00067 0.00032 -0.00046 -0.00010 0.00061 -0.00004 0.00026 0.00019 -0.00007 -0.00025 0.00003 0.00044 -0.00006 0.00029 -0.00013 0.00002 0.00002 -0.00006 0.00003 0.00023 0.00007 0.00002 -0.00009 0.00034 0.00033 0.00048 -0.00031 -0.00047 -0.00013 0.00014 -0.00009 -0.00003 0.00038 0.00026 0.00052 -0.00030 -0.00008 -0.00055 0.00013 -0.00006 -0.00007 0.00001 -0.00025 0.00024 -0.00009 -0.00015 0.00024 0.00003 -0.00020 0.00016 0.00011 -0.00029 0.00018 0.00012 0.00028 -0.00039 -0.00006 0.00021 -0.00015 0.00011 0.00004 0.00002 0.00013 0.00011 -0.00007 -0.00038 -0.00053 -0.00084 0.00047 0.00016 0.00032 0.00073 -0.00045 0.00079 0.00121 0.00002 -0.00034 0.00007 -0.00111 -0.00021 -0.00048 0.00009 -0.00018 0.00023 0.00044 -0.00009 0.00012 -0.00061 -0.00047 -0.00109 -0.00095 -0.00011 0.00003 0.00048 0.00038 0.00075 0.00066 0.00010 0.00021 -0.00005 0.00005 0.00020 0.00005 -0.00001 -0.00016 -0.00018 -0.00016 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">0.00079 -0.00005 0.00073 -0.00011 -0.00020 0.00020 0.00008 -0.00019 -0.00012 0.00004 0.00014 0.00016 0.00020 0.00001 -0.00004 0.00010 0.00000 0.00002 0.00003 -0.00005 0.00012 0.00038 0.00003 -0.00042 0.00017 -0.00054 -0.00057 0.00025 0.00027 0.00018 0.00005 0.00010 -0.00017 -0.00014 0.00026 -0.00011 0.00005 0.00002 -0.00009 -0.00002 0.00002 0.00000 0.00006 -0.00008 0.00006 0.00002 -0.00006 0.00006 0.00002 0.00016 -0.00018 -0.00002 -0.00021 0.00023 0.00032 0.00013 -0.00045 0.00044 -0.00033 0.00085 0.00009 0.00019 0.00010 -0.00020 -0.00029 -0.00005 0.00036 0.00036 0.00077 -0.00049 -0.00008 -0.00113 -0.00088 -0.00093 -0.00115 -0.00089 -0.00095 -0.00027 -0.00002 -0.00008 -0.00045 0.00033 -0.00083 -0.00006 0.00032 -0.00021 0.00072 0.00019 0.00078 -0.00002 0.00075 -0.00005 0.00076 -0.00004 0.00022 0.00087 -0.00056 0.00009 -0.00002 -0.00067 0.00080 0.00015 -0.00069 -0.00018 -0.00014 0.00036 0.00015 0.00026 -0.00033 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00044 -0.00072 0.00105 -0.00057 -0.00030 0.00081 0.00004 0.00007 0.00007 -0.00003 -0.00010 0.00019 0.00064 -0.00005 0.00025 -0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00035 0.00046 0.00005 -0.00051 0.00051 -0.00021 -0.00009 -0.00005 -0.00018 0.00007 0.00019 0.00001 -0.00021 0.00023 0.00052 0.00040 -0.00024 -0.00004 -0.00064 0.00011 -0.00004 -0.00007 0.00007 -0.00034 0.00030 -0.00007 -0.00021 0.00029 0.00006 -0.00004 -0.00002 0.00008 -0.00050 0.00042 0.00044 0.00040 -0.00083 0.00038 -0.00012 0.00070 0.00021 0.00023 0.00012 -0.00007 -0.00018 -0.00012 -0.00002 -0.00017 -0.00008 -0.00002 0.00008 -0.00081 -0.00014 -0.00138 -0.00035 0.00032 -0.00093 -0.00062 0.00005 -0.00119 -0.00066 -0.00015 -0.00074 -0.00024 0.00055 0.00023 0.00064 0.00031 0.00017 -0.00049 -0.00033 -0.00100 0.00066 -0.00001 0.00070 0.00125 0.00019 0.00074 0.00008 -0.00047 0.00075 0.00020 -0.00048 -0.00013 -0.00016 0.00020 -0.00003 0.00010 -0.00037 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">4.05443 4.00036 3.65333 2.38560 2.61274 2.70868 1.93982 2.79842 2.87771 2.07446 2.65940 2.71003 2.81553 2.07278 2.75423 2.59008 2.06702 2.07158 2.61806 2.06963 2.78059 2.20981 2.09322 1.98005 1.90067 1.80884 1.73645 2.01878 1.99795 1.96628 2.07410 2.13269 2.07476 1.85226 1.86033 1.75198 2.01151 1.96368 1.99473 2.07139 2.09006 2.12172 2.10924 2.05922 2.11375 2.10215 2.07852 2.10219 2.11280 2.07712 2.09324 2.11573 2.03084 2.13662 2.09134 2.23089 1.96095 0.00182 3.13808 -3.12315 0.01311 -3.14002 0.00064 -0.01414 3.12652 1.61215 -1.46733 -0.41544 2.78827 -2.74550 0.45821 2.70655 -1.52224 0.80699 -1.49784 0.55656 2.88579 0.84656 2.90096 -1.05300 -3.08865 0.05838 -0.00708 3.13995 3.08967 -0.04456 0.01022 -3.12401 1.68833 -1.40619 -0.36153 2.82713 -2.67637 0.51229 -2.97323 0.14118 0.16286 -3.00590 0.00379 -3.11026 3.09683 -0.01722 3.13356 -0.00794 -0.01546 3.12622 0.00151 -3.13906 -3.14018 0.00244</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">0.000269 0.000052 0.003262 0.000559</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">-7.112452e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 8 13 14 9 14 20 7 8 15 9 12 10 16 11 11 17 18 13 19 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.1453 2.1173 1.9327 1.2627 1.3828 1.4329 1.0265 1.4808 1.5228 1.0978 1.4073 1.434 1.4896 1.0969 1.4573 1.3706 1.0938 1.0962 1.3854 1.0952 1.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 14 1 1 1 7 7 8 6 6 9 2 2 2 6 6 10 5 5 7 8 8 11 9 9 10 7 7 13 3 3 12 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">14 20 20 7 8 15 8 15 15 9 12 12 6 10 16 10 16 16 7 11 11 11 17 17 10 18 18 13 19 19 12 14 14 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">126.5864 119.9297 113.4781 108.8713 103.6512 99.4967 115.671 114.4846 112.6559 118.8262 122.1933 118.8872 106.1132 106.5597 100.3577 115.2647 112.513 114.3261 118.6756 119.754 121.5698 120.8465 118.0038 121.0919 120.4484 119.1022 120.4301 121.0515 119.0123 119.9347 121.2174 116.3872 122.3954 119.8001 127.7981 112.4018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 14 20 20 9 9 20 20 1 1 8 8 15 15 1 1 1 7 7 7 15 15 15 6 6 12 12 6 6 9 9 2 2 6 6 16 16 5 5 7 7 8 8 17 17 7 7 19 19 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 9 9 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">7 11 7 11 4 13 4 13 9 12 9 12 9 12 2 10 16 2 10 16 2 10 16 5 11 5 11 13 19 13 19 11 17 11 17 11 17 10 18 10 18 9 18 9 18 3 14 3 14 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">0.0825 179.8052 -178.9832 0.7394 -179.9234 0.0299 -0.8061 179.1472 92.376 -84.0705 -23.7933 159.7603 -157.3044 26.2491 155.1198 -87.2098 46.3165 -85.8001 31.8703 165.3966 48.5394 166.2099 -60.2639 -176.9288 3.3539 -0.3632 179.9194 176.9935 -2.5663 0.5492 -179.0106 96.7244 -80.5404 -20.6952 162.04 -153.3823 29.3528 -170.3941 8.0175 9.3203 -172.2681 0.2122 -178.1782 177.392 -0.9983 179.5672 -0.4478 -0.877 179.1081 0.088 -179.8607 -179.8977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.864941"
                                 y3="1.86723"
                                 z3="1.911352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.95031"
                                 y3="-0.066469"
                                 z3="-2.169918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.699688"
                                 y3="1.654166"
                                 z3="-0.673518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.353888"
                                 y3="-1.40903"
                                 z3="0.004116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.111756"
                                 y3="-1.474849"
                                 z3="0.278698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.597363"
                                 y3="1.127571"
                                 z3="0.062396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.26138"
                                 y3="0.481966"
                                 z3="0.012793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.757074"
                                 y3="0.16703"
                                 z3="-0.202147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.137499"
                                 y3="-0.875628"
                                 z3="0.295332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.549059"
                                 y3="-1.199517"
                                 z3="0.366676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.320809"
                                 y3="-1.692868"
                                 z3="0.596047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.909049"
                                 y3="1.254942"
                                 z3="-0.273295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.137817"
                                 y3="0.667215"
                                 z3="-0.290868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.338277"
                                 y3="-0.751388"
                                 z3="-0.015814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.655392"
                                 y3="2.029984"
                                 z3="-0.593329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.733562"
                                 y3="0.606236"
                                 z3="0.121731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.455048"
                                 y3="-1.77975"
                                 z3="0.55749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.165657"
                                 y3="-2.692339"
                                 z3="1.00444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.7911"
                                 y3="2.326074"
                                 z3="-0.474034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.204319"
                                 y3="-2.477574"
                                 z3="0.474651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C9H6Br3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.81439999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4066447 0.1662475 0.1456369</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.99479 -9.97579 -9.95343 -9.95262 -9.95111 -9.95033 -0.99955 -0.90546 -0.83775 -0.80778 -0.77317 -0.75881 -0.74395 -0.69682 -0.68243 -0.62572 -0.60650 -0.59728 -0.53150 -0.51491 -0.49279 -0.46912 -0.45095 -0.43619 -0.42745 -0.42126 -0.41707 -0.39141 -0.37430 -0.36844 -0.36187 -0.34973 -0.34213 -0.32150 -0.28281 -0.27134 -0.26614 -0.26310 -0.26099 -0.25627 -0.25480 -0.23285 -0.20590</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.12639 -0.09165 -0.05462 -0.04662 -0.04172 -0.00073 0.01311 0.01994 0.03392 0.04041 0.04272 0.04760 0.05532 0.05685 0.06275 0.07027 0.08097 0.09087 0.09550 0.10837 0.13117 0.13647 0.15047 0.15308 0.16224 0.17682 0.19554 0.21329 0.21675 0.23935 0.26013 0.26759 0.27921 0.28363 0.29854 0.29968 0.30993 0.32295 0.32774 0.32896 0.35307 0.35466 0.36763 0.36811 0.37017 0.37889 0.39059 0.39703 0.40600 0.40942 0.42351 0.43223 0.43568 0.44391 0.44806 0.45360 0.46091 0.47493 0.48368 0.48744 0.49992 0.51808 0.53137 0.55894 0.56240 0.57415 0.61099 0.61992 0.64521 0.67359 0.70971 0.73799 0.77402 0.78579 0.82239 0.85299 0.88315 0.90698 0.93411 0.95007 0.96731 0.98709 1.00776 1.02432 1.08193 1.09996 1.12530 1.16650 1.19863 1.31815 1.35887 1.40142 1.71401 5.85322 7.47964 7.94430 22.25790 22.42859 22.49925 22.53535 22.55021 22.60836 22.64106 22.69672 22.74827 31.46731 41.56680</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="155">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="155">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="155">-18.75235 -14.07526 -10.02820 -9.99586 -9.99539 -9.99479 -9.97579 -9.95343 -9.95262 -9.95111 -9.95033 -0.99955 -0.90546 -0.83775 -0.80778 -0.77317 -0.75881 -0.74395 -0.69682 -0.68243 -0.62572 -0.60650 -0.59728 -0.53150 -0.51491 -0.49279 -0.46912 -0.45095 -0.43619 -0.42745 -0.42126 -0.41707 -0.39141 -0.37430 -0.36844 -0.36187 -0.34973 -0.34213 -0.32150 -0.28281 -0.27134 -0.26614 -0.26310 -0.26099 -0.25627 -0.25480 -0.23285 -0.20590 -0.12639 -0.09165 -0.05462 -0.04662 -0.04172 -0.00073 0.01311 0.01994 0.03392 0.04041 0.04272 0.04760 0.05532 0.05685 0.06275 0.07027 0.08097 0.09087 0.09550 0.10837 0.13117 0.13647 0.15047 0.15308 0.16224 0.17682 0.19554 0.21329 0.21675 0.23935 0.26013 0.26759 0.27921 0.28363 0.29854 0.29968 0.30993 0.32295 0.32774 0.32896 0.35307 0.35466 0.36763 0.36811 0.37017 0.37889 0.39059 0.39703 0.40600 0.40942 0.42351 0.43223 0.43568 0.44391 0.44806 0.45360 0.46091 0.47493 0.48368 0.48744 0.49992 0.51808 0.53137 0.55894 0.56240 0.57415 0.61099 0.61992 0.64521 0.67359 0.70971 0.73799 0.77402 0.78579 0.82239 0.85299 0.88315 0.90698 0.93411 0.95007 0.96731 0.98709 1.00776 1.02432 1.08193 1.09996 1.12530 1.16650 1.19863 1.31815 1.35887 1.40142 1.71401 5.85322 7.47964 7.94430 22.25790 22.42859 22.49925 22.53535 22.55021 22.60836 22.64106 22.69672 22.74827 31.46731 41.56680</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="155">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="155">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   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="155">1.21616 0.76878 1.35191 1.29797 0.99915 0.53431 0.48867 0.23016 0.03159 0.02798 0.01884 1.21611 0.76797 1.36066 1.35623 0.93145 0.52862 0.53260 0.17089 0.02737 0.02936 0.01712 1.21367 0.79719 1.07714 1.25431 1.33466 0.26116 0.40969 0.51525 0.01328 0.02515 0.01827 1.13242 0.85923 0.97052 0.84312 1.14545 1.21922 1.05225 0.25922 0.34702 0.36747 1.15923 0.83098 0.83161 0.77305 0.97975 0.99720 1.11694 0.08764 0.23210 0.44939 1.17448 0.81391 0.71578 0.86799 0.89390 0.90729 0.76340 0.13683 0.24400 0.23223 1.17421 0.81398 0.74560 0.34773 0.89508 0.89840 0.85180 -0.14796 -0.24446 0.18981 1.17449 0.81396 0.72164 0.81302 0.93284 0.90329 0.72732 0.28770 0.13357 0.13075 1.17435 0.81390 0.76259 0.36659 0.85121 0.93195 0.79696 -0.06195 -0.06885 0.15163 1.17442 0.81407 0.75745 0.49840 0.95834 0.87265 0.76416 0.03845 0.00584 0.15386 1.17434 0.81405 0.75324 0.51527 0.91695 0.91439 0.80277 0.04374 0.15466 0.21155 1.17438 0.81393 0.75797 0.51082 0.91547 0.95058 0.75808 -0.09252 0.17338 0.18680 1.17437 0.81399 0.73764 0.72117 0.86707 0.87094 0.85233 -0.05659 0.09261 0.28029 1.17445 0.81396 0.79145 0.16461 0.83441 0.90457 0.78887 0.09456 0.12069 0.14182 0.50186 0.15642 0.50061 0.15367 0.51298 0.23563 0.51435 0.24447 0.50979 0.23011 0.48522 0.17575</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1933 -1.2338 0.6077</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4131</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.8124 -100.5193 -113.4481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0001 -1.8004 -6.5092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5525 11.7406 -1.1882 8.0001 -1.8004 -6.5092</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.6845 -114.2415 25.0592 10.4155 -10.9780 19.7842 24.5526 -35.2208 10.8999 4.6655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4091.4252 -1145.4616 -930.7864 85.4424 -46.4940 -50.1416 -110.4144 28.7782 -48.0784 -874.5215 -849.9943 -362.5372 -48.3320 1.2134 -26.9450</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.907299"
                                 y3="1.946118"
                                 z3="1.982407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.087307"
                                 y3="-0.019654"
                                 z3="-2.232774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.770524"
                                 y3="1.658438"
                                 z3="-0.676002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.440751"
                                 y3="-1.425416"
                                 z3="0.068714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.117945"
                                 y3="-1.446032"
                                 z3="0.293087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606141"
                                 y3="1.115657"
                                 z3="0.027446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2654"
                                 y3="0.489201"
                                 z3="-0.02549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.784777"
                                 y3="0.167102"
                                 z3="-0.145559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.143145"
                                 y3="-0.8790"
                                 z3="0.280633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.573577"
                                 y3="-1.21141"
                                 z3="0.377839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.309128"
                                 y3="-1.701989"
                                 z3="0.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.920631"
                                 y3="1.245217"
                                 z3="-0.304931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.170066"
                                 y3="0.646842"
                                 z3="-0.28799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.357025"
                                 y3="-0.778992"
                                 z3="0.022794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.705973"
                                 y3="2.028315"
                                 z3="-0.574382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.737407"
                                 y3="0.622317"
                                 z3="0.151843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.455199"
                                 y3="-1.833987"
                                 z3="0.555486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.161134"
                                 y3="-2.727733"
                                 z3="0.932861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.829357"
                                 y3="2.31372"
                                 z3="-0.527331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.227988"
                                 y3="-2.445711"
                                 z3="0.498524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C9H6Br3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.81439999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.798378 0.000000 6.275952 7.229756 0.000000 6.605384 7.063183 3.189594 0.000000 4.848978 5.108686 4.196789 2.333708 0.000000 2.145282 2.931106 5.449585 5.650652 3.748795 0.000000 2.974910 3.618591 4.251936 4.172551 2.400054 1.480823 0.000000 2.909141 2.117279 6.743695 6.429558 4.245687 1.522784 2.542720 0.000000 3.740263 3.965323 4.761359 3.631499 1.382761 2.486588 1.407349 2.873011 0.000000 3.603963 2.915390 7.042317 6.026068 3.699942 2.544396 2.895244 1.489579 2.454984 0.000000 3.955444 3.725487 6.217868 4.784850 2.456832 2.885800 2.500403 2.488200 1.457342 1.370627 0.000000 3.704101 4.623856 2.903504 3.690920 2.763942 2.551830 1.433986 3.862354 2.446793 4.325584 3.799107 0.000000 4.844350 5.645031 1.932704 2.456853 2.413447 3.818249 2.454638 4.980051 2.828863 5.137955 4.285746 1.385434 0.000000 5.426856 5.941795 2.902992 1.262709 1.432940 4.392766 2.913375 5.230828 2.515418 4.962245 3.820761 2.503608 1.471238 0.000000 2.566020 2.975320 5.489914 6.231420 4.560494 1.097774 2.178396 2.193586 3.409687 3.486443 3.923667 2.754069 4.124823 4.974489 0.000000 2.907355 2.553656 7.624166 7.464989 5.279438 2.191154 3.479081 1.096892 3.897340 2.183604 3.387997 4.721649 5.923875 6.254792 2.575065 0.000000 4.326811 3.346871 8.119401 6.925171 4.597066 3.521114 3.988679 2.223801 3.457926 1.093809 2.150221 5.419382 6.205608 5.931165 4.387913 2.505194 0.000000 4.848009 4.589671 6.793246 4.860054 2.691890 3.973595 3.474110 3.489882 2.208964 2.145293 1.096209 4.652978 4.896440 4.123500 5.018827 4.297674 2.490768 0.000000 3.731380 4.867589 3.016946 4.599542 3.859028 2.770339 2.186139 4.220862 3.433951 4.982552 4.681402 1.095213 2.152503 3.493032 2.551777 4.917057 6.060807 5.613418 0.000000 5.596436 5.653983 4.968706 2.474279 1.026486 4.575757 3.334443 4.831555 2.093339 3.998746 2.645000 3.789849 3.327160 2.068573 5.456754 5.847062 4.723314 2.444605 4.885025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3874425 0.1586428 0.1386303</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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4371 NPrTT= 21382 LenC2= 4231 LenP2D= 14935.</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= 155 RedAO= T EigKep= 8.85D-04 NBF= 155</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20.</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">-515.839032306450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.790601396910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048430909540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.661994878293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128606518617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.862612667459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200617789166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.006087145480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143474478021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.032979813044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026892667564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.040760740543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007780927499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041561702091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800961549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041778034368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216332277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041842456231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064421863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041853967672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011511441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856656553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002688882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856905900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856926839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856928668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856928768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.041856928784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-516.041856929</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">4.875433024829e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.715891816132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.472224812423e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75080750.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92525 IEndB=       92525 NGot=   402653184 MDV=   329470565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   329470565 LenY=   329446099</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=  12090 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.64975560e+00 -4.85426101e-01 2.39084553e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">35 35 35 8 7 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">-0.005635384 0.010720180 0.020831840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003895773 -0.000465225 -0.024130180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017124971 0.010791837 -0.004268440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074707625 -0.031708922 -0.001995932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011939717 0.023758847 -0.002276440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690763 0.002386585 -0.020055848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004267661 0.006746275 -0.006592786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009994235 0.007467175 0.020633371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004551873 -0.015746763 0.002860506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024717767 0.003873829 0.001403142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025431757 -0.001534693 0.003271159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018783711 0.005327253 0.000601937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005431858 -0.008691430 0.001643301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062690738 0.004628303 0.006358726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606897 -0.008482145 0.006371792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010810978 -0.003572025 -0.004068754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255656 -0.002783006 0.000378695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132248 -0.003978662 0.000210449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197517 -0.000439478 -0.000088298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004029556 0.001702065 -0.001088240</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074707625</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016511727</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">-516.056081627328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056109572762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027945434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056096022016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013550746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056111818565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015796549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112305232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112355529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112359162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112359315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112359343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056112359341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.056112359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.870360293860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.695257758715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.370729542376e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75080750.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92525 IEndB=       92525 NGot=   402653184 MDV=   329470565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   329470565 LenY=   329446099</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=  12090 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="155">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="155">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="155">-18.757138 -14.088965 -10.035265 -10.007840 -10.003427 -10.002023 -9.987147 -9.964310 -9.963800 -9.962843 -9.959733 -0.978657 -0.912736 -0.833109 -0.802376 -0.763162 -0.756347 -0.736916 -0.704594 -0.689759 -0.629351 -0.617853 -0.605592 -0.539981 -0.519169 -0.496234 -0.473214 -0.452294 -0.439993 -0.431020 -0.423318 -0.412541 -0.393866 -0.376867 -0.365827 -0.357445 -0.348903 -0.346042 -0.318518 -0.281143 -0.270142 -0.265721 -0.264404 -0.260521 -0.256473 -0.255671 -0.232508 -0.213613 -0.149139 -0.108155 -0.074556 -0.059488 -0.057756 -0.008355 0.014689 0.017804 0.033582 0.037128 0.040793 0.045171 0.052137 0.054994 0.060632 0.068699 0.074712 0.080288 0.091734 0.103788 0.126671 0.135724 0.143946 0.147528 0.164097 0.174760 0.195029 0.203131 0.213309 0.232715 0.260788 0.264440 0.277434 0.287351 0.289424 0.292840 0.306753 0.319892 0.320449 0.325779 0.344282 0.349590 0.356621 0.357003 0.364572 0.371108 0.387228 0.391089 0.405267 0.405521 0.416455 0.431106 0.437423 0.440612 0.447734 0.454122 0.465136 0.470674 0.473217 0.483556 0.487588 0.503333 0.531584 0.544486 0.558597 0.567872 0.599006 0.607689 0.622668 0.668365 0.678797 0.726918 0.768813 0.777775 0.818070 0.859191 0.870802 0.897655 0.921385 0.947105 0.960520 0.981593 0.990005 1.021179 1.067578 1.096705 1.117997 1.157210 1.191176 1.310567 1.349268 1.392047 1.707161 5.582358 6.962957 7.686279 22.244350 22.416258 22.488421 22.522842 22.535316 22.594986 22.618784 22.676742 22.728036 31.452832 41.557691</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="155">29.117158 22.043898 15.956902 15.954443 15.958591 15.958215 15.956088 15.953718 15.956431 15.953393 15.953670 2.344789 2.135404 1.405332 1.216260 1.085406 1.270388 0.745227 1.446407 1.099199 1.506405 1.639452 1.471746 1.343591 1.476782 1.429785 1.335026 1.270410 1.154919 1.175696 1.334216 1.094258 1.512702 1.562755 1.894916 1.248993 1.233553 1.190281 1.108130 1.243458 0.858491 0.776260 0.786048 0.895724 0.781003 0.790279 2.378853 1.513364 1.323219 1.581359 1.522020 1.633814 1.465474 1.647782 0.476820 0.580308 0.505808 0.805037 0.379837 0.575609 0.545043 0.268986 0.445112 0.309472 1.106074 1.603953 1.302061 1.609581 1.399487 1.278686 1.871000 1.696874 1.426077 1.242817 1.254252 1.543256 1.120992 1.608619 1.554478 1.326246 1.592625 1.503591 1.840719 1.627196 1.611712 1.809170 1.636978 1.571286 1.899570 1.550285 1.770063 1.508149 1.835626 1.546098 1.467538 1.321671 1.754669 1.830648 1.784580 1.436112 1.887669 1.404579 1.423775 1.197338 1.592379 1.633518 1.900986 1.618379 1.924819 1.958212 1.943332 2.596027 2.345317 1.960591 2.405536 2.279989 2.532074 2.114644 2.092540 2.275736 2.635238 2.557746 2.645702 2.427865 2.545018 2.861507 2.900792 3.013687 2.926626 3.016613 2.878789 2.986523 2.749015 2.744781 2.910071 2.658981 2.696082 2.851802 2.945289 3.731127 5.223355 2.862161 3.248449 3.427615 57.400507 57.407755 57.403455 57.401391 57.390569 57.386225 57.405868 57.385104 57.384839 80.072249 105.842134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.870360293860D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1037.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 14:53:21 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br Br O N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.034468 0.061615 0.080247 -0.195907 -0.457887 -0.749805 0.475810 -0.638589 0.281610 -0.037648 -0.300944 -0.148896 -0.353819 0.170602 0.341723 0.345724 0.251391 0.241179 0.260103 0.339025</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="43">-10.00202 -9.98715 -9.96431 -9.96380 -9.96284 -9.95973 -0.97866 -0.91274 -0.83311 -0.80238 -0.76316 -0.75635 -0.73692 -0.70459 -0.68976 -0.62935 -0.61785 -0.60559 -0.53998 -0.51917 -0.49623 -0.47321 -0.45229 -0.43999 -0.43102 -0.42332 -0.41254 -0.39387 -0.37687 -0.36583 -0.35744 -0.34890 -0.34604 -0.31852 -0.28114 -0.27014 -0.26572 -0.26440 -0.26052 -0.25647 -0.25567 -0.23251 -0.21361</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.14914 -0.10816 -0.07456 -0.05949 -0.05776 -0.00836 0.01469 0.01780 0.03358 0.03713 0.04079 0.04517 0.05214 0.05499 0.06063 0.06870 0.07471 0.08029 0.09173 0.10379 0.12667 0.13572 0.14395 0.14753 0.16410 0.17476 0.19503 0.20313 0.21331 0.23272 0.26079 0.26444 0.27743 0.28735 0.28942 0.29284 0.30675 0.31989 0.32045 0.32578 0.34428 0.34959 0.35662 0.35700 0.36457 0.37111 0.38723 0.39109 0.40527 0.40552 0.41646 0.43111 0.43742 0.44061 0.44773 0.45412 0.46514 0.47067 0.47322 0.48356 0.48759 0.50333 0.53158 0.54449 0.55860 0.56787 0.59901 0.60769 0.62267 0.66837 0.67880 0.72692 0.76881 0.77778 0.81807 0.85919 0.87080 0.89766 0.92138 0.94710 0.96052 0.98159 0.99000 1.02118 1.06758 1.09670 1.11800 1.15721 1.19118 1.31057 1.34927 1.39205 1.70716 5.58236 6.96296 7.68628 22.24435 22.41626 22.48842 22.52284 22.53532 22.59499 22.61878 22.67674 22.72804 31.45283 41.55769</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="155">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="155">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="155">-18.75714 -14.08896 -10.03526 -10.00784 -10.00343 -10.00202 -9.98715 -9.96431 -9.96380 -9.96284 -9.95973 -0.97866 -0.91274 -0.83311 -0.80238 -0.76316 -0.75635 -0.73692 -0.70459 -0.68976 -0.62935 -0.61785 -0.60559 -0.53998 -0.51917 -0.49623 -0.47321 -0.45229 -0.43999 -0.43102 -0.42332 -0.41254 -0.39387 -0.37687 -0.36583 -0.35744 -0.34890 -0.34604 -0.31852 -0.28114 -0.27014 -0.26572 -0.26440 -0.26052 -0.25647 -0.25567 -0.23251 -0.21361 -0.14914 -0.10816 -0.07456 -0.05949 -0.05776 -0.00836 0.01469 0.01780 0.03358 0.03713 0.04079 0.04517 0.05214 0.05499 0.06063 0.06870 0.07471 0.08029 0.09173 0.10379 0.12667 0.13572 0.14395 0.14753 0.16410 0.17476 0.19503 0.20313 0.21331 0.23272 0.26079 0.26444 0.27743 0.28735 0.28942 0.29284 0.30675 0.31989 0.32045 0.32578 0.34428 0.34959 0.35662 0.35700 0.36457 0.37111 0.38723 0.39109 0.40527 0.40552 0.41646 0.43111 0.43742 0.44061 0.44773 0.45412 0.46514 0.47067 0.47322 0.48356 0.48759 0.50333 0.53158 0.54449 0.55860 0.56787 0.59901 0.60769 0.62267 0.66837 0.67880 0.72692 0.76881 0.77778 0.81807 0.85919 0.87080 0.89766 0.92138 0.94710 0.96052 0.98159 0.99000 1.02118 1.06758 1.09670 1.11800 1.15721 1.19118 1.31057 1.34927 1.39205 1.70716 5.58236 6.96296 7.68628 22.24435 22.41626 22.48842 22.52284 22.53532 22.59499 22.61878 22.67674 22.72804 31.45283 41.55769</array>
                        <matrix cols="155"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="155">0.00002 -0.00003 -0.00010 -0.00009 -0.00022 0.00018 -0.00011 -0.00018 0.00000 -0.00027 -0.00007 0.00137 0.00966 0.10790 -0.00250 -0.14266 0.20337 0.38208 -0.04031 0.36877 -0.00848 -0.06305 0.09106 -0.04906 -0.00024 -0.01931 0.01770 0.04518 0.03378 -0.06457 -0.00270 0.07297 0.01239 0.02674 0.00474 -0.04441 0.02099 -0.03517 0.02076 -0.00361 0.00043 -0.00042 0.00111 0.00462 -0.00078 0.00411 0.00055 -0.02014 -0.07111 0.07339 0.05583 0.06615 0.00195 -0.01894 -0.00338 0.02176 -0.03890 -0.03336 0.02046 0.00578 -0.00639 -0.01308 0.01338 0.00671 -0.00087 0.03770 -0.01308 -0.01753 0.04099 0.02837 -0.01619 -0.01648 -0.03745 0.00872 0.03481 -0.00652 -0.00459 0.01576 0.00416 -0.05936 -0.02708 0.00553 -0.01728 0.00250 0.02136 0.02005 0.07634 -0.01063 -0.02615 0.00620 0.04879 0.03649 -0.08524 -0.06744 -0.03696 -0.06895 0.05681 0.04344 0.00980 0.04641 -0.01506 -0.03622 -0.00204 0.00486 0.05894 -0.00477 0.04100 -0.00564 -0.02357 -0.02524 -0.00618 0.01113 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                               delimiter="|"
                               dictRef="x:label"
                               size="155">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   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="155">1.21816 0.76703 1.34224 1.28006 1.00781 0.55355 0.50680 0.27811 0.03236 0.02940 0.01927 1.21830 0.76582 1.34735 1.35167 0.93026 0.54525 0.55252 0.21448 0.02894 0.03056 0.01669 1.21534 0.79136 1.06820 1.25084 1.33343 0.26743 0.41612 0.51940 0.01313 0.02433 0.01819 1.13254 0.85914 0.97540 0.86740 1.09682 1.22196 1.05239 0.26745 0.37118 0.38169 1.15921 0.83101 0.83166 0.76414 0.98090 1.00764 1.11520 0.06286 0.23878 0.44296 1.17455 0.81390 0.72710 0.82406 0.89196 0.91224 0.72914 0.11146 0.22318 0.26236 1.17424 0.81399 0.74810 0.36511 0.89856 0.89335 0.84250 -0.13354 -0.23055 0.17561 1.17457 0.81394 0.73198 0.78725 0.93868 0.90429 0.68887 0.23846 0.10509 0.18461 1.17436 0.81390 0.76468 0.36011 0.84840 0.93271 0.79603 -0.06395 -0.08169 0.15202 1.17445 0.81410 0.75927 0.51475 0.95002 0.87848 0.75178 0.04447 0.01248 0.15892 1.17436 0.81407 0.75384 0.53160 0.91250 0.91658 0.79153 0.04032 0.14750 0.21781 1.17439 0.81395 0.75795 0.52684 0.90631 0.95039 0.75639 -0.09224 0.17586 0.19339 1.17447 0.81400 0.73986 0.72745 0.84925 0.86186 0.83216 -0.04218 0.08811 0.27471 1.17449 0.81403 0.78846 0.20436 0.82821 0.89230 0.78154 0.08303 0.13887 0.15604 0.50774 0.14629 0.50712 0.14259 0.51126 0.23591 0.51154 0.24647 0.50909 0.22736 0.48509 0.17011</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br Br O N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.034804 -0.001830 0.082238 -0.225952 -0.434348 -0.669961 0.452639 -0.567734 0.303431 -0.058725 -0.300113 -0.163241 -0.319694 0.138662 0.345972 0.350286 0.252830 0.241994 0.263554 0.344797</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">-1.57430272e+00 -6.21193902e-01 1.97905050e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0015 -1.5789 0.5030</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3310</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.0412 -100.7664 -115.4288</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.5063 -2.7378 -7.3303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.2957 12.9790 -1.6833 9.5063 -2.7378 -7.3303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.7457 -121.1501 23.7785 11.6028 -11.2841 20.0525 29.2308 -37.6265 8.8165 6.3429</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4307.8586 -1179.1457 -996.5332 122.6806 -79.7228 -24.4075 -120.5371 15.7079 -58.8840 -909.3888 -899.3555 -380.4319 -53.2809 -4.0469 -20.1904</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">-516.0561124</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.545E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.296E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.3980929,9.6496051,-1.2515122,7.0676662,-2.0355223,-5.4498878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H6Br3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5743027 -0.6211939 0.197905</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.90729877"
                        y3="1.94611815"
                        z3="1.98240702">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000048974 0.000042422 0.000058651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003147 0.000024246 0.000045344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000161559 0.000070715 -0.000040621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000224422 0.000147053 -0.000030853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000386506 0.000162201 -0.000014597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000060837 -0.000018239 -0.000034488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000095085 -0.000035467 -0.000057258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000074398 0.000124515 -0.000191867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000169839 -0.000046277 0.000035470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022640 -0.000128716 0.000084263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034268 -0.000024637 -0.000000073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000042171 0.000049015 0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000308663 -0.000018299 0.000023131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000620448 -0.000291435 0.000051111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009053 -0.000010728 0.000012403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022473 -0.000032801 0.000038699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020757 0.000023591 0.000007994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022664 -0.000008357 0.000017458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011916 -0.000008765 0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000046326 -0.000020037 -0.000008913</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.08730683"
                        y3="-0.01965422"
                        z3="-2.23277443"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.7705239"
                        y3="1.65843778"
                        z3="-0.67600219"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.4407505"
                        y3="-1.42541601"
                        z3="0.06871448"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1179454"
                        y3="-1.44603177"
                        z3="0.29308714"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60614073"
                        y3="1.11565728"
                        z3="0.02744617"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26539966"
                        y3="0.48920081"
                        z3="-0.02548969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.784777"
                        y3="0.16710248"
                        z3="-0.14555869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14314464"
                        y3="-0.87899965"
                        z3="0.28063336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57357739"
                        y3="-1.21140992"
                        z3="0.37783892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30912789"
                        y3="-1.7019885"
                        z3="0.57562077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92063082"
                        y3="1.24521651"
                        z3="-0.30493053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.170066"
                        y3="0.64684157"
                        z3="-0.28798987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3570246"
                        y3="-0.77899214"
                        z3="0.02279425"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.70597284"
                        y3="2.02831521"
                        z3="-0.57438238"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.73740717"
                        y3="0.62231655"
                        z3="0.15184339"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.45519897"
                        y3="-1.8339874"
                        z3="0.55548644"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.16113436"
                        y3="-2.72773311"
                        z3="0.93286147"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.82935653"
                        y3="2.31371951"
                        z3="-0.52733093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2279885"
                        y3="-2.44571111"
                        z3="0.49852429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.81439999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268324</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H6Br3NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.9073"
                        y3="1.94612"
                        z3="1.98241"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.08731"
                        y3="-0.01965"
                        z3="-2.23277"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.77052"
                        y3="1.65844"
                        z3="-0.6760"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.44075"
                        y3="-1.42542"
                        z3="0.06871"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.11794"
                        y3="-1.44603"
                        z3="0.29309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60614"
                        y3="1.11566"
                        z3="0.02745"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2654"
                        y3="0.4892"
                        z3="-0.02549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.78478"
                        y3="0.1671"
                        z3="-0.14556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14315"
                        y3="-0.8790"
                        z3="0.28063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57358"
                        y3="-1.21141"
                        z3="0.37784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30913"
                        y3="-1.70199"
                        z3="0.57562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92063"
                        y3="1.24522"
                        z3="-0.30493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17007"
                        y3="0.64684"
                        z3="-0.28799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35703"
                        y3="-0.77899"
                        z3="0.02279"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.70597"
                        y3="2.02832"
                        z3="-0.57438"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.73741"
                        y3="0.62232"
                        z3="0.15184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4552"
                        y3="-1.83399"
                        z3="0.55549"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.16113"
                        y3="-2.72773"
                        z3="0.93286"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.82936"
                        y3="2.31372"
                        z3="-0.52733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.22799"
                        y3="-2.44571"
                        z3="0.49852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C9H6Br3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.81439999999986</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/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/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-15049.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=000268324-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 79 79 16 14 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="20">78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 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="20">3 3 3 0 2 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="20">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">0.000662 0.000142 0.017051 0.004859</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.706121e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">755.0926256237</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">155</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">345</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">155</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.907299"
                                 y3="1.946118"
                                 z3="1.982407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.087307"
                                 y3="-0.019654"
                                 z3="-2.232774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.770524"
                                 y3="1.658438"
                                 z3="-0.676002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.440751"
                                 y3="-1.425416"
                                 z3="0.068714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.117945"
                                 y3="-1.446032"
                                 z3="0.293087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606141"
                                 y3="1.115657"
                                 z3="0.027446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2654"
                                 y3="0.489201"
                                 z3="-0.02549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.784777"
                                 y3="0.167102"
                                 z3="-0.145559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.143145"
                                 y3="-0.8790"
                                 z3="0.280633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.573577"
                                 y3="-1.21141"
                                 z3="0.377839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.309128"
                                 y3="-1.701989"
                                 z3="0.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.920631"
                                 y3="1.245217"
                                 z3="-0.304931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.170066"
                                 y3="0.646842"
                                 z3="-0.28799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.357025"
                                 y3="-0.778992"
                                 z3="0.022794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.705973"
                                 y3="2.028315"
                                 z3="-0.574382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.737407"
                                 y3="0.622317"
                                 z3="0.151843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.455199"
                                 y3="-1.833987"
                                 z3="0.555486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.161134"
                                 y3="-2.727733"
                                 z3="0.932861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.829357"
                                 y3="2.31372"
                                 z3="-0.527331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.227988"
                                 y3="-2.445711"
                                 z3="0.498524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C9H6Br3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.81439999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.798378 0.000000 6.275952 7.229756 0.000000 6.605384 7.063183 3.189594 0.000000 4.848978 5.108686 4.196790 2.333709 0.000000 2.145282 2.931105 5.449585 5.650653 3.748795 0.000000 2.974910 3.618590 4.251936 4.172552 2.400054 1.480823 0.000000 2.909142 2.117279 6.743695 6.429559 4.245686 1.522784 2.542720 0.000000 3.740263 3.965322 4.761360 3.631500 1.382761 2.486588 1.407349 2.873010 0.000000 3.603963 2.915390 7.042317 6.026068 3.699941 2.544396 2.895243 1.489579 2.454984 0.000000 3.955444 3.725487 6.217869 4.784851 2.456832 2.885800 2.500403 2.488201 1.457342 1.370626 0.000000 3.704101 4.623856 2.903504 3.690921 2.763943 2.551830 1.433986 3.862354 2.446794 4.325584 3.799108 0.000000 4.844350 5.645031 1.932704 2.456854 2.413448 3.818249 2.454639 4.980051 2.828864 5.137955 4.285746 1.385434 0.000000 5.426856 5.941795 2.902992 1.262709 1.432941 4.392767 2.913376 5.230828 2.515419 4.962245 3.820762 2.503608 1.471239 0.000000 2.566020 2.975319 5.489914 6.231420 4.560494 1.097774 2.178395 2.193586 3.409687 3.486442 3.923667 2.754069 4.124823 4.974489 0.000000 2.907354 2.553655 7.624166 7.464990 5.279438 2.191154 3.479080 1.096892 3.897340 2.183605 3.387997 4.721649 5.923875 6.254792 2.575065 0.000000 4.326811 3.346871 8.119401 6.925172 4.597065 3.521114 3.988678 2.223800 3.457925 1.093809 2.150221 5.419382 6.205608 5.931165 4.387912 2.505194 0.000000 4.848009 4.589671 6.793246 4.860054 2.691890 3.973595 3.474110 3.489882 2.208963 2.145293 1.096209 4.652978 4.896440 4.123500 5.018827 4.297675 2.490769 0.000000 3.731381 4.867589 3.016946 4.599542 3.859029 2.770340 2.186140 4.220863 3.433952 4.982553 4.681404 1.095213 2.152502 3.493032 2.551777 4.917058 6.060807 5.613418 0.000000 5.596436 5.653982 4.968706 2.474279 1.026485 4.575756 3.334443 4.831554 2.093338 3.998745 2.645000 3.789849 3.327161 2.068573 5.456754 5.847062 4.723314 2.444604 4.885025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H6Br3NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.560969"
                                 y3="2.645866"
                                 z3="0.053206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.953785"
                                 y3="-1.823621"
                                 z3="-0.999498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="4.040588"
                                 y3="0.005877"
                                 z3="-0.966894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.453135"
                                 y3="-1.230655"
                                 z3="1.913973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.139926"
                                 y3="-0.922088"
                                 z3="1.92068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.354713"
                                 y3="0.569855"
                                 z3="-0.446669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.073977"
                                 y3="0.069737"
                                 z3="0.103269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.612969"
                                 y3="-0.065324"
                                 z3="0.129708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.067343"
                                 y3="-0.514653"
                                 z3="1.383533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.516203"
                                 y3="-0.488045"
                                 z3="1.554765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.296898"
                                 y3="-0.701991"
                                 z3="2.143101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.169919"
                                 y3="0.228058"
                                 z3="-0.592414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.362911"
                                 y3="-0.193895"
                                 z3="-0.028363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.429059"
                                 y3="-0.813109"
                                 z3="1.304581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.381781"
                                 y3="0.64365"
                                 z3="-1.541625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.519194"
                                 y3="0.503288"
                                 z3="-0.112387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.446425"
                                 y3="-0.666084"
                                 z3="2.101947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.234377"
                                 y3="-1.041672"
                                 z3="3.183476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.16911"
                                 y3="0.697478"
                                 z3="-1.581927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.165208"
                                 y3="-1.364882"
                                 z3="2.846405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C9H6Br3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.81439999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3874426 0.1586428 0.1386303</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= 4371 NPrTT= 21382 LenC2= 4231 LenP2D= 14935.</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= 155 RedAO= T EigKep= 8.85D-04 NBF= 155</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20.</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">-515.863579033906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.812113534304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051465499602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.704435374991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.107678159313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.884328990383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179893615392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.021912573041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137583582657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.047866782922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025954209882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.054848621906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006981838984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.055684919218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000836297312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.055999078802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314159583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056084907426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085828624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056106350105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021442680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108453796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002103691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108962656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108983948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108986629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108986807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108986825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.056108986852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-516.056108987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.870359493166e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.695257376108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.370726921805e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75080998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92773 IEndB=       92773 NGot=   939524096 MDV=   866341229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   866341229 LenY=   866316763</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=  12090 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523737 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=74994475.</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= 12090 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 0 Test12= 8.15D-15 1.59D-09 XBig12= 9.88D+02 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 62 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.15D-15 1.59D-09 XBig12= 2.63D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.15D-15 1.59D-09 XBig12= 1.78D+00 2.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.15D-15 1.59D-09 XBig12= 2.28D-03 4.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.15D-15 1.59D-09 XBig12= 5.50D-07 5.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.15D-15 1.59D-09 XBig12= 5.45D-11 7.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.15D-15 1.59D-09 XBig12= 6.14D-15 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 63 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 181.62 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">252.432 -0.267 157.343 -2.081 -6.464 135.077</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.426 -7.787 341.687 10.634 -23.889 281.907</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">PT1041.099S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 14:58:11 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.75714 -14.08896 -10.03527 -10.00784 -10.00343 -10.00203 -9.98715 -9.96431 -9.96380 -9.96285 -9.95974 -0.97866 -0.91274 -0.83311 -0.80238 -0.76316 -0.75635 -0.73692 -0.70460 -0.68976 -0.62935 -0.61786 -0.60559 -0.53998 -0.51917 -0.49624 -0.47322 -0.45230 -0.44000 -0.43102 -0.42332 -0.41254 -0.39387 -0.37687 -0.36583 -0.35745 -0.34891 -0.34604 -0.31852 -0.28115 -0.27014 -0.26572 -0.26441 -0.26052 -0.25648 -0.25567 -0.23251 -0.21362</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.14914 -0.10816 -0.07456 -0.05949 -0.05776 -0.00836 0.01467 0.01781 0.03358 0.03713 0.04078 0.04516 0.05216 0.05498 0.06062 0.06869 0.07471 0.08029 0.09173 0.10379 0.12667 0.13572 0.14395 0.14753 0.16409 0.17475 0.19503 0.20313 0.21332 0.23271 0.26080 0.26436 0.27740 0.28736 0.28943 0.29281 0.30673 0.31989 0.32045 0.32579 0.34430 0.34957 0.35661 0.35699 0.36457 0.37111 0.38723 0.39109 0.40527 0.40551 0.41648 0.43115 0.43741 0.44063 0.44777 0.45413 0.46515 0.47070 0.47322 0.48359 0.48758 0.50335 0.53153 0.54448 0.55861 0.56788 0.59903 0.60771 0.62268 0.66839 0.67881 0.72692 0.76880 0.77781 0.81809 0.85916 0.87079 0.89765 0.92136 0.94711 0.96052 0.98156 0.98999 1.02118 1.06756 1.09670 1.11803 1.15721 1.19117 1.31058 1.34927 1.39207 1.70713 5.58231 6.96292 7.68621 22.24435 22.41625 22.48842 22.52283 22.53531 22.59498 22.61878 22.67674 22.72804 31.45284 41.55769</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Br Br O N C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.034791 -0.001874 0.082204 -0.225927 -0.434319 -0.670158 0.452776 -0.567654 0.303524 -0.058684 -0.300181 -0.163279 -0.319598 0.138529 0.345976 0.350269 0.252833 0.242004 0.263553 0.344795</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br Br Br O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.034791 -0.001874 0.082204 -0.225927 -0.089524 -0.324182 0.452776 -0.217385 0.303524 0.194149 -0.058177 0.100274 -0.319598 0.138529</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">-1.61991449e+00 -1.18642111e-01 5.15018796e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.52432265e+02 -2.67040048e-01 1.57343151e+02 -2.08056825e+00 -6.46356676e+00 1.35076801e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.1667 -0.0007 -0.0004 0.0000 4.8115 8.4475 31.2588 50.1736 74.8661</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">31.2463 50.1700 74.8654 89.1529 131.5195 145.0358 175.2812 187.4425 228.7169 248.8241 305.4626 324.7095 379.6741 406.4856 431.8634 539.3659 551.5003 567.4721 570.7571 591.1839 688.6343 710.4252 739.1318 762.0117 771.5498 806.1819 882.4062 910.3669 919.2333 961.2049 969.5137 1066.6013 1104.8808 1137.3721 1149.2288 1179.7855 1217.5514 1221.3038 1283.9839 1319.5156 1337.7327 1395.3916 1401.2557 1452.0601 1540.2042 1570.5182 1625.2009 1640.7768 3127.4038 3136.2631 3138.0909 3149.0482 3177.9215 3497.8773</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">37.7913 15.6617 20.2243 11.7258 8.8106 13.5757 8.8065 9.1654 5.2449 12.1953 6.1366 7.0679 4.8784 3.6461 7.2456 6.2682 5.5722 5.4836 4.6396 7.1357 2.3520 7.3567 2.7615 2.3209 4.6765 1.9362 5.6619 1.5484 2.5065 4.0680 1.3663 1.9014 1.1664 1.1850 2.8396 1.1318 1.8015 1.8950 2.5114 1.8146 1.5933 2.0179 2.9646 4.1714 6.5629 5.9076 5.5716 7.1439 1.0882 1.0884 1.0900 1.0929 1.0981 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0217 0.0232 0.0668 0.0549 0.0898 0.1683 0.1594 0.1897 0.1617 0.4449 0.3374 0.4391 0.4143 0.3549 0.7962 1.0744 0.9985 1.0404 0.8905 1.4694 0.6572 2.1876 0.8889 0.7940 1.6402 0.7414 2.5975 0.7561 1.2479 2.2144 0.7567 1.2745 0.8389 0.9032 2.2096 0.9281 1.5735 1.6654 2.4394 1.8615 1.6799 2.3149 3.4297 5.1821 9.1729 8.5851 8.6705 11.3314 6.2707 6.3076 6.3242 6.3855 6.5342 7.7646</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0911 1.4061 1.2425 1.6914 9.6300 0.3741 0.9400 10.1928 8.8100 1.0823 3.9557 14.6579 59.8927 16.5273 23.8107 22.8842 90.1281 35.1804 17.2403 10.2958 6.3275 2.2975 23.8563 9.1647 17.6052 101.3775 19.2917 6.6794 11.0621 72.6338 12.2883 20.4743 36.9366 5.4218 11.7929 6.1199 43.4002 28.4173 3.2754 18.0597 7.6349 33.0449 27.9269 11.4783 3.8797 24.0750 63.8094 489.4882 0.1925 3.4556 2.9553 1.5913 4.2044 55.8928</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 35 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">-0.25 0.13 0.18 0.42 -0.04 -0.08 -0.09 -0.32 -0.13 -0.08 0.06 0.04 -0.06 0.20 0.06 -0.03 0.19 0.02 -0.03 0.21 0.05 0.01 0.04 -0.07 -0.05 0.23 0.05 -0.05 0.10 -0.05 -0.07 0.21 0.02 -0.03 0.10 0.02 -0.06 0.00 -0.01 -0.07 0.09 0.03 0.02 0.26 0.03 -0.05 -0.10 -0.17 -0.07 0.05 -0.10 -0.09 0.26 0.04 -0.02 0.05 -0.01 -0.07 0.23 0.08 -0.04 0.08 -0.10 0.13 -0.04 0.12 -0.01 0.10 0.06 -0.12 -0.60 -0.27 -0.07 -0.20 -0.10 -0.02 0.07 0.00 -0.02 0.06 0.01 -0.01 0.06 0.01 -0.04 -0.03 -0.03 -0.03 0.13 0.03 -0.03 0.06 0.01 -0.01 0.09 0.04 -0.04 -0.05 -0.02 -0.08 -0.31 -0.14 -0.01 0.02 0.00 -0.03 0.01 -0.05 -0.03 0.21 0.05 -0.03 0.07 0.01 0.01 0.23 0.10 -0.09 -0.32 -0.15 0.32 -0.03 0.09 0.14 -0.10 0.03 -0.18 0.09 -0.03 -0.15 0.17 0.07 -0.17 0.00 -0.03 -0.09 -0.01 -0.09 -0.15 -0.13 -0.11 -0.12 0.05 -0.10 -0.17 -0.04 -0.07 -0.17 0.16 -0.07 -0.18 0.10 -0.05 -0.16 -0.15 -0.10 -0.15 -0.05 -0.04 -0.16 0.04 0.00 -0.10 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            </module>
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                        y3="1.946118"
                        z3="1.982407">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000034096 -0.000009966 -0.000005433</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.087307"
                        y3="-0.019654"
                        z3="-2.232774"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.770524"
                        y3="1.658438"
                        z3="-0.676002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.440751"
                        y3="-1.425416"
                        z3="0.068714"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.117945"
                        y3="-1.446032"
                        z3="0.293087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.606141"
                        y3="1.115657"
                        z3="0.027446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2654"
                        y3="0.489201"
                        z3="-0.02549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.784777"
                        y3="0.167102"
                        z3="-0.145559"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.143145"
                        y3="-0.8790"
                        z3="0.280633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.573577"
                        y3="-1.21141"
                        z3="0.377839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.309128"
                        y3="-1.701989"
                        z3="0.575621"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.920631"
                        y3="1.245217"
                        z3="-0.304931"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.170066"
                        y3="0.646842"
                        z3="-0.28799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.357025"
                        y3="-0.778992"
                        z3="0.022794"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.705973"
                        y3="2.028315"
                        z3="-0.574382"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.737407"
                        y3="0.622317"
                        z3="0.151843"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.455199"
                        y3="-1.833987"
                        z3="0.555486"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.161134"
                        y3="-2.727733"
                        z3="0.932861"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.829357"
                        y3="2.31372"
                        z3="-0.527331"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.227988"
                        y3="-2.445711"
                        z3="0.498524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.81439999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6Br3NO/c10-5-1-2-7-4(8(5)12)3-6(11)9(14)13-7/h1-3,5,8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,13,9,6,14,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:20BrBrBrO1NCC3CC3C3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s2s6;s5s7;s8;s9s10;s7;s3s12;s4s5s13;s6;s8;s10;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
