<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="4.7547"
                        y3="-1.6367"
                        z3="1.7426"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0305"
                        y3="-1.8598"
                        z3="-0.8721"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0076"
                        y3="-0.4407"
                        z3="0.4709"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.0276"
                        y3="0.3337"
                        z3="-0.9787"/>
                  <atom elementType="N" id="a5" x3="2.2995" y3="0.4995" z3="0.5664"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9073"
                        y3="2.0371"
                        z3="-0.7735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3902"
                        y3="1.3790"
                        z3="-0.4457"/>
                  <atom elementType="C" id="a8" x3="1.9694" y3="1.8779" z3="0.3213"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6121"
                        y3="0.0521"
                        z3="-0.8141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3824"
                        y3="2.0909"
                        z3="0.2285"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8260"
                        y3="-0.5630"
                        z3="-0.5082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8181"
                        y3="0.1489"
                        z3="0.1661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5964"
                        y3="1.4759"
                        z3="0.5343"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3124"
                        y3="-0.1653"
                        z3="-0.1116"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4553"
                        y3="-1.6043"
                        z3="0.3044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9661"
                        y3="-2.5160"
                        z3="-1.5580"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0966"
                        y3="-1.1092"
                        z3="1.7276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7408"
                        y3="3.1070"
                        z3="-0.9539"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2913"
                        y3="1.6388"
                        z3="-1.7221"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8771"
                        y3="2.4193"
                        z3="0.0327"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6128"
                        y3="2.2974"
                        z3="1.2684"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1929"
                        y3="-0.4513"
                        z3="-1.3389"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.2212"
                        y3="3.1247"
                        z3="0.5226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3649"
                        y3="2.0365"
                        z3="1.0596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7609"
                        y3="0.0005"
                        z3="1.2685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8408"
                        y3="-2.2080"
                        z3="-0.5199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5208"
                        y3="-2.0281"
                        z3="0.6783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0713"
                        y3="-2.5980"
                        z3="-0.9312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.7573"
                        y3="-2.0449"
                        z3="-2.5246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3001"
                        y3="-3.5373"
                        z3="-1.7686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9382"
                        y3="-0.4035"
                        z3="2.5492"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3660"
                        y3="-1.9224"
                        z3="1.7844"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1001"
                        y3="-1.5337"
                        z3="1.8196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.03729999999985</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/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/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-5681.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=000171557.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000171557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 11 16 12 17 14 8 14 25 7 8 18 19 9 10 20 21 11 22 13 23 12 13 24 15 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9385 1.3623 1.4262 1.3621 1.4262 1.2298 1.4384 1.3884 1.0159 1.4913 1.5336 1.0977 1.0982 1.3949 1.3949 1.0956 1.0955 1.3948 1.0848 1.3948 1.0868 1.3949 1.3949 1.0866 1.5047 1.092 1.0921 1.0956 1.0954 1.095 1.0946 1.0947 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 8 8 14 7 7 7 8 8 18 6 6 9 5 5 5 6 6 20 7 7 11 7 7 13 2 2 9 3 3 11 10 10 12 4 4 5 1 1 1 14 14 26 2 2 2 28 28 29 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 17 14 25 25 8 18 19 18 19 19 9 10 10 6 20 21 20 21 21 11 22 22 13 23 23 9 12 12 11 13 13 12 24 24 5 15 15 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.0271 117.0357 122.8927 117.8265 119.2808 113.5667 109.5278 109.5146 108.8773 109.6838 105.3426 120.0094 119.9917 119.9989 112.3366 109.1655 107.1179 109.5379 110.6083 107.9503 120.0025 116.8174 123.1799 120.0016 120.7127 119.2856 119.4617 120.5422 119.996 120.554 119.4402 120.0058 119.9951 119.6073 120.3976 125.0513 121.8527 113.091 106.5438 108.3093 108.2449 110.7026 112.6125 110.2409 111.6443 111.64 107.0975 112.4183 106.8196 106.832 110.4972 110.6264 108.2623 110.0849 108.6593 108.6474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">16 16 11 11 11 17 17 12 12 12 14 14 14 25 25 25 8 8 25 25 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 10 10 6 6 9 9 7 7 22 22 7 7 23 23 2 2 9 9 3 3 11 11 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 3 3 3 3 3 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">9 12 28 29 30 11 13 31 32 33 6 20 21 6 20 21 4 15 4 15 9 10 9 10 9 10 5 20 21 5 20 21 5 20 21 11 22 11 22 13 23 13 23 2 12 2 12 12 24 12 24 3 13 3 13 10 24 10 24 1 26 27 1 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0559 -179.9976 63.3188 -63.468 179.9191 90.0034 -89.9871 61.6147 -60.556 -179.5011 89.9967 -31.7107 -148.3545 -89.9846 148.308 31.6642 0.0051 -179.1865 179.9861 0.7945 -90.0001 90.0501 148.0465 -31.9033 32.988 -146.9618 60.8776 -177.6276 -58.7577 -176.8083 -55.3135 63.5564 -62.0175 59.4773 178.3472 -179.959 -0.1424 -0.0092 179.8074 179.9516 -0.161 0.0018 179.8892 -179.9388 0.0032 0.2568 -179.8012 0.0115 -179.9941 -179.8775 0.1169 -0.039 179.9514 -179.9803 0.0101 179.9731 -0.0212 -0.0175 179.9882 89.2814 -28.2733 -152.195 -91.4978 150.9475 27.0258</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8911 NPrTT= 44643 LenC2= 8174 LenP2D= 26588.</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= 203 RedAO= T EigKep= 4.16D-04 NBF= 203</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203</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 23 out of a maximum of 164</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="93">0.00115 0.00207 0.00289 0.00422 0.00588 0.01217 0.01395 0.01476 0.01689 0.01889 0.02134 0.02155 0.02160 0.02163 0.02171 0.02199 0.02259 0.02440 0.03070 0.04230 0.04386 0.04777 0.05473 0.05655 0.06835 0.07450 0.09337 0.09564 0.10063 0.10260 0.10716 0.10745 0.12870 0.13004 0.14620 0.15535 0.15985 0.15995 0.15999 0.16019 0.16044 0.16046 0.16116 0.16124 0.16257 0.16460 0.16999 0.21780 0.22168 0.22349 0.22748 0.23573 0.23691 0.24352 0.24531 0.24818 0.25532 0.25651 0.28631 0.28826 0.31149 0.33330 0.33755 0.33918 0.33971 0.34138 0.34187 0.34235 0.34248 0.34272 0.34357 0.34462 0.34591 0.34674 0.35195 0.35214 0.35643 0.35955 0.38013 0.38458 0.39828 0.41117 0.42627 0.43903 0.45015 0.46399 0.46702 0.47563 0.48674 0.50821 0.54726 0.57394 0.89077</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.98338674D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135094 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">3.86545 2.65524 2.77151 2.65448 2.79270 2.40633 2.78207 2.58371 1.93683 2.87774 2.93924 2.09111 2.08968 2.68252 2.67475 2.08559 2.09199 2.67479 2.06954 2.66742 2.07159 2.70350 2.66667 2.06835 2.89354 2.07986 2.07768 2.09248 2.09180 2.07855 2.09303 2.08173 2.07999 2.05450 2.06140 2.13949 2.06538 2.07730 1.97077 1.92018 1.93363 1.87258 1.89140 1.87161 2.10253 2.11085 2.06932 1.95849 1.86483 1.90662 1.93030 1.91070 1.89128 2.11821 2.07330 2.09129 2.10161 2.09348 2.08810 2.16229 2.03365 2.08704 2.17034 2.03649 2.07310 2.11667 2.11898 2.04750 2.17933 2.01973 2.08401 2.04435 1.83220 1.83930 1.91635 1.90801 1.91971 1.94369 1.93906 1.83280 1.91696 1.91584 1.91380 1.92613 1.93911 1.82796 1.91940 1.91615 1.93338 -0.02086 3.09879 1.09039 -1.05258 -3.12028 0.91511 -2.31434 1.00943 -1.12439 3.07061 2.08771 -0.03076 -2.07317 -1.00485 -3.12332 1.11745 0.03137 -3.12770 3.12361 -0.03546 -1.60603 1.50170 2.58569 -0.58977 0.51921 -2.65625 1.08108 -3.12162 -1.03889 -3.08347 -1.00299 1.07975 -1.06779 1.01269 3.09543 3.10469 -0.06702 -0.00383 3.10764 -3.08966 0.05124 0.01871 -3.12359 3.09835 -0.02066 -0.01281 -3.13183 -0.00903 -3.14142 3.13327 0.00088 -0.03858 -3.09060 3.08206 0.03004 -3.07442 0.05833 -0.01558 3.11718 -3.03011 1.16661 -0.94084 0.12740 -1.95906 2.21668</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">-0.00003 0.00003 -0.00003 0.00001 0.00005 -0.00010 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">-0.00001 -0.00005 -0.00002 -0.00005 0.00014 -0.00005 -0.00004 0.00006 0.00000 0.00000 -0.00005 0.00003 0.00000 -0.00007 0.00006 0.00002 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00008 0.00002 0.00002 0.00008 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00012 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00007 -0.00004 0.00001 -0.00008 -0.00001 0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00009 0.00014 -0.00003 0.00001 0.00005 -0.00006 0.00002 0.00017 -0.00019 0.00001 -0.00006 -0.00002 0.00000 -0.00002 0.00009 0.00003 -0.00002 0.00001 -0.00008 0.00006 0.00000 -0.00001 -0.00008 -0.00001 0.00002 0.00002 0.00005 0.00141 0.00139 -0.00117 -0.00108 -0.00108 0.00010 0.00026 -0.00080 -0.00077 -0.00078 0.00028 0.00031 0.00035 0.00027 0.00030 0.00035 0.00006 -0.00030 0.00006 -0.00029 -0.00117 -0.00117 -0.00114 -0.00115 -0.00115 -0.00116 0.00006 0.00006 -0.00005 0.00008 0.00008 -0.00003 0.00009 0.00009 -0.00002 -0.00004 0.00009 -0.00003 0.00010 -0.00001 0.00008 -0.00002 0.00007 0.00000 0.00003 -0.00014 -0.00011 0.00008 0.00003 -0.00001 -0.00006 0.00023 0.00006 0.00020 0.00003 -0.00023 -0.00019 -0.00008 -0.00004 0.00050 0.00057 0.00046 0.00082 0.00089 0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">-0.00011 0.00006 -0.00004 0.00001 0.00012 -0.00009 -0.00003 0.00005 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00005 0.00008 0.00005 0.00000 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00012 -0.00010 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00009 -0.00010 -0.00006 -0.00002 0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00009 -0.00004 -0.00007 0.00006 0.00008 0.00006 0.00043 0.00030 -0.00027 -0.00024 -0.00026 0.00004 -0.00008 0.00013 0.00014 0.00013 0.00165 0.00164 0.00170 0.00133 0.00132 0.00137 -0.00017 -0.00019 0.00015 0.00014 0.00048 0.00047 0.00048 0.00047 0.00046 0.00045 0.00029 0.00024 0.00019 0.00024 0.00020 0.00015 0.00030 0.00026 0.00021 -0.00006 -0.00017 -0.00005 -0.00016 0.00005 -0.00001 0.00003 -0.00003 -0.00007 0.00006 0.00004 0.00017 -0.00003 -0.00001 0.00003 0.00005 -0.00006 0.00007 -0.00018 -0.00005 0.00014 0.00013 0.00003 0.00002 -0.00020 -0.00013 -0.00013 -0.00019 -0.00012 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">-0.00011 0.00000 -0.00006 -0.00004 0.00025 -0.00015 -0.00007 0.00011 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00008 0.00002 0.00002 0.00013 0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00010 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00003 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00015 0.00000 0.00001 -0.00014 0.00001 0.00005 -0.00005 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00006 0.00003 0.00026 -0.00029 -0.00004 -0.00008 0.00005 -0.00001 0.00000 0.00009 0.00006 0.00001 0.00003 -0.00013 0.00005 0.00000 -0.00009 -0.00012 -0.00008 0.00008 0.00010 0.00011 0.00184 0.00169 -0.00144 -0.00132 -0.00134 0.00014 0.00018 -0.00068 -0.00063 -0.00065 0.00193 0.00195 0.00205 0.00160 0.00162 0.00172 -0.00012 -0.00049 0.00021 -0.00016 -0.00069 -0.00071 -0.00066 -0.00068 -0.00069 -0.00071 0.00035 0.00030 0.00014 0.00032 0.00028 0.00012 0.00039 0.00035 0.00019 -0.00010 -0.00008 -0.00009 -0.00006 0.00004 0.00007 0.00002 0.00005 -0.00007 0.00009 -0.00009 0.00006 0.00005 0.00002 0.00002 -0.00001 0.00017 0.00013 0.00003 -0.00002 -0.00009 -0.00006 -0.00005 -0.00002 0.00030 0.00044 0.00034 0.00064 0.00077 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">3.86533 2.65524 2.77146 2.65445 2.79296 2.40618 2.78200 2.58383 1.93682 2.87773 2.93923 2.09112 2.08967 2.68248 2.67477 2.08560 2.09203 2.67479 2.06954 2.66739 2.07159 2.70358 2.66669 2.06836 2.89367 2.07988 2.07767 2.09251 2.09183 2.07854 2.09301 2.08171 2.07998 2.05452 2.06130 2.13949 2.06541 2.07728 1.97076 1.92017 1.93358 1.87256 1.89143 1.87166 2.10251 2.11088 2.06932 1.95850 1.86479 1.90677 1.93030 1.91071 1.89115 2.11821 2.07334 2.09124 2.10161 2.09344 2.08814 2.16228 2.03365 2.08706 2.17036 2.03654 2.07304 2.11671 2.11900 2.04744 2.17936 2.01998 2.08372 2.04431 1.83213 1.83936 1.91634 1.90801 1.91980 1.94374 1.93907 1.83283 1.91683 1.91589 1.91379 1.92604 1.93899 1.82789 1.91948 1.91625 1.93349 -0.01902 3.10048 1.08895 -1.05391 -3.12162 0.91525 -2.31416 1.00876 -1.12502 3.06996 2.08964 -0.02882 -2.07112 -1.00324 -3.12170 1.11918 0.03125 -3.12819 3.12382 -0.03562 -1.60672 1.50099 2.58502 -0.59045 0.51852 -2.65695 1.08142 -3.12132 -1.03874 -3.08315 -1.00271 1.07987 -1.06740 1.01304 3.09562 3.10459 -0.06710 -0.00392 3.10758 -3.08962 0.05130 0.01872 -3.12354 3.09829 -0.02057 -0.01290 -3.13176 -0.00897 -3.14139 3.13329 0.00087 -0.03841 -3.09048 3.08209 0.03002 -3.07451 0.05827 -0.01563 3.11716 -3.02981 1.16705 -0.94050 0.12804 -1.95829 2.21735</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">0.000096 0.000014 0.005662 0.001351</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">-1.364931e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 11 16 12 17 14 8 14 25 7 8 18 19 9 10 20 21 11 22 13 23 12 13 24 15 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.0455 1.4051 1.4666 1.4047 1.4778 1.2734 1.4722 1.3672 1.0249 1.5228 1.5554 1.1066 1.1058 1.4195 1.4154 1.1036 1.107 1.4154 1.0952 1.4115 1.0962 1.4306 1.4111 1.0945 1.5312 1.1006 1.0995 1.1073 1.1069 1.0999 1.1076 1.1016 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 8 8 14 7 7 7 8 8 18 6 6 9 5 5 5 6 6 20 7 7 11 7 7 13 2 2 9 3 3 11 10 10 12 4 4 5 1 1 1 14 14 26 2 2 2 28 28 29 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 17 14 25 25 8 18 19 18 19 19 9 10 10 6 20 21 20 21 21 11 22 22 13 23 23 9 12 12 11 13 13 12 24 24 5 15 15 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.7141 118.1095 122.5836 118.3377 119.0203 112.9166 110.0182 110.789 107.2908 108.3692 107.2355 120.4663 120.9428 118.5633 112.2133 106.847 109.2412 110.5978 109.4751 108.3626 121.3643 118.7912 119.8222 120.4132 119.9473 119.6395 123.8903 116.5195 119.5784 124.3512 116.6825 118.7801 121.2763 121.4085 117.3132 124.8662 115.7219 119.4049 117.1328 104.9774 105.3843 109.7985 109.3211 109.9913 111.365 111.1001 105.0119 109.8337 109.7697 109.6524 110.3593 111.103 104.7346 109.9733 109.7876 110.7744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">16 16 11 11 11 17 17 12 12 12 14 14 14 25 25 25 8 8 25 25 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 10 10 6 6 9 9 7 7 22 22 7 7 23 23 2 2 9 9 3 3 11 11 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 3 3 3 3 3 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 12 28 29 30 11 13 31 32 33 6 20 21 6 20 21 4 15 4 15 9 10 9 10 9 10 5 20 21 5 20 21 5 20 21 11 22 11 22 13 23 13 23 2 12 2 12 12 24 12 24 3 13 3 13 10 24 10 24 1 26 27 1 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-1.1951 177.5475 62.4745 -60.3086 -178.7787 52.4318 -132.602 57.8363 -64.4228 175.9331 119.6171 -1.7625 -118.7841 -57.5734 -178.9531 64.0254 1.7975 -179.204 178.9697 -2.0318 -92.0188 86.0411 148.1488 -33.7913 29.7484 -152.1917 61.9411 -178.8559 -59.5237 -176.67 -57.467 61.8651 -61.1801 58.0229 177.355 177.8858 -3.8399 -0.2196 178.0547 -177.0242 2.9356 1.0718 -178.9684 177.5226 -1.1836 -0.7342 -179.4404 -0.5172 -179.9899 179.5229 0.0502 -2.2105 -177.0786 176.5893 1.7212 -176.1515 3.342 -0.8924 178.6011 -173.6125 66.8418 -53.9059 7.2996 -112.2461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7547"
                                 y3="-1.6367"
                                 z3="1.7426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0305"
                                 y3="-1.8598"
                                 z3="-0.8721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0076"
                                 y3="-0.4407"
                                 z3="0.4709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.0276"
                                 y3="0.3337"
                                 z3="-0.9787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.2995" y3="0.4995" z3="0.5664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9073"
                                 y3="2.0371"
                                 z3="-0.7735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3902"
                                 y3="1.3790"
                                 z3="-0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9694" y3="1.8779" z3="0.3213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6121"
                                 y3="0.0521"
                                 z3="-0.8141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3824"
                                 y3="2.0909"
                                 z3="0.2285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8260"
                                 y3="-0.5630"
                                 z3="-0.5082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8181"
                                 y3="0.1489"
                                 z3="0.1661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5964"
                                 y3="1.4759"
                                 z3="0.5343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3124"
                                 y3="-0.1653"
                                 z3="-0.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4553"
                                 y3="-1.6043"
                                 z3="0.3044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9661"
                                 y3="-2.5160"
                                 z3="-1.5580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0966"
                                 y3="-1.1092"
                                 z3="1.7276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7408"
                                 y3="3.1070"
                                 z3="-0.9539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2913"
                                 y3="1.6388"
                                 z3="-1.7221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8771"
                                 y3="2.4193"
                                 z3="0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6128"
                                 y3="2.2974"
                                 z3="1.2684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.1929"
                                 y3="-0.4513"
                                 z3="-1.3389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.2212"
                                 y3="3.1247"
                                 z3="0.5226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3649"
                                 y3="2.0365"
                                 z3="1.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7609"
                                 y3="0.0005"
                                 z3="1.2685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8408"
                                 y3="-2.2080"
                                 z3="-0.5199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5208"
                                 y3="-2.0281"
                                 z3="0.6783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.0713"
                                 y3="-2.5980"
                                 z3="-0.9312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.7573"
                                 y3="-2.0449"
                                 z3="-2.5246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3001"
                                 y3="-3.5373"
                                 z3="-1.7686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9382"
                                 y3="-0.4035"
                                 z3="2.5492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3660"
                                 y3="-1.9224"
                                 z3="1.7844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1001"
                                 y3="-1.5337"
                                 z3="1.8196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.03729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5805328 0.1482584 0.1358164</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="203">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="203">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8193 -0.9225 2.0096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8635</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.6757 -98.7164 -107.1271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1873 -5.1920 5.6582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.1693 17.7900 9.3793 -1.1873 -5.1920 5.6582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.4764 57.9152 -52.0271 -45.8482 20.6744 34.0976 -68.0641 8.7567 -25.9877 15.7795</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6731.0202 -1509.9286 -819.6070 239.6623 -271.5992 232.3286 125.4420 -196.0145 85.5296 -1262.8220 -1125.9603 -392.8334 46.0947 -108.0247 90.2015</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="2.26898"
                                 y3="-2.568205"
                                 z3="1.057521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.287617"
                                 y3="-1.802289"
                                 z3="-0.576453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.029113"
                                 y3="-0.148835"
                                 z3="0.963359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.639073"
                                 y3="0.646607"
                                 z3="-0.331316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.400277"
                                 y3="0.552644"
                                 z3="0.347164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.931709"
                                 y3="2.053278"
                                 z3="-1.034635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.380616"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.949414"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.799007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                                 z3="0.48495">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.471064"
                                 y3="1.65744"
                                 z3="0.729818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a14"
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                                 y3="0.012601"
                                 z3="0.135866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.88973"
                                 y3="-1.45474"
                                 z3="0.494086">
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                                 y3="-2.612951"
                                 z3="-1.434313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.063856"
                                 y3="-1.424101"
                                 z3="1.70934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="0.797804"
                                 y3="3.126145"
                                 z3="-1.270261">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.262447"
                                 y3="1.552617"
                                 z3="-1.963486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.002306"
                                 y3="2.407402"
                                 z3="-0.377166">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="1.783533"
                                 y3="2.486873"
                                 z3="0.934941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.017589"
                                 y3="-0.491823"
                                 z3="-1.41531">
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                              </property>
                           </atom>
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                                 x3="-1.070982"
                                 y3="3.291548"
                                 z3="0.423033">
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                           </atom>
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                                 x3="-3.183498"
                                 y3="2.241525"
                                 z3="1.320803">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.652826"
                                 y3="-0.045489"
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                              </property>
                           </atom>
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                                 x3="4.586795"
                                 y3="-1.517003"
                                 z3="1.343541">
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                              </property>
                           </atom>
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                                 x3="4.312103"
                                 y3="-1.974825"
                                 z3="-0.377655">
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                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-0.418131"
                                 y3="-2.753288"
                                 z3="-0.977636">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-1.310697"
                                 y3="-2.157835"
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                              </property>
                           </atom>
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                                 x3="-1.926401"
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                              </property>
                           </atom>
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                                 x3="-5.10896"
                                 y3="-1.527259"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.03729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.900926 0.000000 6.747458 2.852673 0.000000 4.228620 7.350933 8.800361 0.000000 3.203365 5.326831 6.496832 2.341233 0.000000 5.246287 5.043747 5.783687 4.027149 2.513556 0.000000 5.079480 3.779539 4.261358 5.089510 3.056665 1.522832 0.000000 4.640848 5.785471 6.526124 2.894853 1.472208 1.555376 2.565701 0.000000 4.404190 2.489115 3.774648 5.387686 3.336462 2.554640 1.419530 3.432974 0.000000 6.034922 4.236118 3.708279 6.160692 4.055369 2.557146 1.415416 3.382930 2.437172 0.000000 4.854109 1.405092 2.507538 6.629816 4.465537 3.863863 2.471855 4.666543 1.415436 2.833198 0.000000 5.844622 2.411653 1.404693 7.480250 5.196667 4.382736 2.860739 5.157773 2.459524 2.460076 1.430629 0.000000 6.358576 3.702665 2.396808 7.259603 5.009687 3.853420 2.453296 4.613444 2.808950 1.411538 2.445798 1.411138 0.000000 3.063567 6.238543 7.713769 1.273374 1.367242 3.586203 4.324952 2.490928 4.439527 5.404845 5.572449 6.443164 6.354870 0.000000 2.045507 6.279049 8.039508 2.378752 2.503926 4.836638 5.272832 3.886674 5.016747 6.363480 5.920373 6.906191 7.085263 1.531194 0.000000 4.449503 1.466621 4.317818 6.965485 5.269408 5.239286 4.297683 5.925952 2.879174 5.125669 2.458046 3.751826 4.902106 5.909063 5.763864 0.000000 6.468280 2.919401 1.477836 9.175678 6.895510 6.676618 5.190691 7.208926 4.464665 4.828253 3.110410 2.472513 3.604490 7.991580 8.045950 4.278023 0.000000 6.325231 5.855822 6.246094 4.667448 3.436116 1.106568 2.167304 2.160278 3.407461 2.714889 4.601582 4.889283 4.104012 4.443037 5.801502 6.153838 7.295101 0.000000 5.207761 5.077619 6.281877 3.858294 2.762917 1.105809 2.176511 2.173950 2.704244 3.427629 4.102650 4.895297 4.604779 3.524810 4.688973 4.981134 7.121798 1.781136 0.000000 5.229987 6.763468 7.600803 2.404477 2.080198 2.201146 3.516628 1.103647 4.382110 4.334791 5.684922 6.220972 5.634327 2.530405 4.057431 6.771428 8.304491 2.484761 2.504831 0.000000 5.079813 6.103727 6.382368 3.625478 2.113550 2.189256 2.812335 1.107033 3.855333 3.162257 4.886490 5.086259 4.339543 3.193937 4.490738 6.470341 7.077243 2.498649 3.089538 1.792582 0.000000 3.956597 2.752095 4.676326 4.914832 3.169118 2.742922 2.170684 3.519350 1.095152 3.425698 2.178209 3.453081 3.903902 4.003395 4.454228 2.541268 5.196619 3.711549 2.473606 4.313122 4.200042 0.000000 6.774557 5.331637 4.569325 6.337940 4.422328 2.769274 2.180435 3.446609 3.435358 1.096236 3.929300 3.446263 2.173627 5.745663 6.865927 6.199403 5.731424 2.527245 3.763542 4.244256 3.009619 4.336247 0.000000 7.275461 4.555724 2.560596 8.152660 5.914291 4.745361 3.453238 5.428509 3.903141 2.191047 3.424513 2.146326 1.094523 7.273999 8.023490 5.854650 3.789830 4.831867 5.570241 6.416758 4.988034 4.998048 2.524136 0.000000 2.619592 4.502976 5.688379 3.238487 1.024925 2.824883 2.823402 2.156461 2.801329 3.753413 3.717137 4.461071 4.461694 2.068679 2.652879 4.541814 5.964327 3.837274 3.141862 3.004463 2.545404 2.742317 4.317311 5.384196 0.000000 2.561074 7.143200 8.732142 2.736620 3.171288 5.635804 6.089806 4.481812 5.930377 7.059935 6.768507 7.645385 7.763191 2.167381 1.100614 6.705503 8.658880 6.538137 5.604488 4.568632 4.904718 5.464670 7.481975 8.631600 3.342273 0.000000 2.566356 6.604967 8.643404 2.642151 3.250929 5.299462 5.818096 4.532987 5.442367 7.031503 6.384217 7.507313 7.773751 2.160412 1.099463 5.860628 8.649597 6.258349 4.925252 4.573782 5.293705 4.692788 7.573201 8.766207 3.461818 1.802102 0.000000 3.375897 2.135491 4.856936 6.127996 4.541774 4.992835 4.236884 5.414932 2.875107 5.204464 2.791585 4.136228 5.156012 5.034464 4.733906 1.107291 4.719945 6.010979 4.726210 6.220344 5.997046 2.337995 6.239241 6.154530 3.805281 5.653808 4.831262 0.000000 5.019890 2.131936 4.795133 6.906638 5.373424 4.972981 4.190904 5.860893 2.857616 5.136430 2.772069 4.097483 5.092756 5.985666 6.011186 1.106931 5.031548 5.807686 4.540202 6.609790 6.520928 2.343731 6.159320 6.081805 4.813857 7.034850 5.991101 1.811940 0.000000 5.027928 2.048534 4.732028 7.900507 6.270624 6.339079 5.366721 6.999750 3.951248 6.108775 3.332002 4.459392 5.730095 6.829868 6.513088 1.099922 4.434721 7.246381 6.062152 7.841979 7.526558 3.635412 7.196029 6.602343 5.506569 7.409307 6.543304 1.805501 1.803905 0.000000 5.989317 3.383416 2.132993 8.785257 6.506877 6.604121 5.188458 6.902102 4.575503 4.803799 3.386405 2.760298 3.674717 7.578300 7.581901 4.653955 1.107581 7.262257 7.141785 8.002468 6.668421 5.314354 5.644806 3.837121 5.547848 8.080891 8.281917 4.848709 5.500512 4.894565 0.000000 6.048608 2.261777 2.137718 9.010973 6.824533 6.724124 5.289912 7.287766 4.304697 5.212669 2.935162 2.815080 4.149610 7.809278 7.726155 3.451312 1.101606 7.445917 7.008634 8.356965 7.314223 4.837953 6.214834 4.555601 5.873409 8.397343 8.217260 3.956868 4.282524 3.438386 1.809368 0.000000 7.515364 3.856912 2.054980 10.264883 7.973497 7.665288 6.158790 8.235898 5.490258 5.662321 4.116627 3.339760 4.337573 9.083492 9.130618 5.183841 1.100683 8.215515 8.130171 9.333362 8.052234 6.239059 6.491321 4.292648 7.048032 9.720664 9.736351 5.710219 5.904643 5.198981 1.806557 1.812505 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4573903 0.2172655 0.1653261</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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8911 NPrTT= 44643 LenC2= 8091 LenP2D= 26255.</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= 203 RedAO= T EigKep= 5.20D-04 NBF= 203</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-759.366145331434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.250811818262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115333513172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.525863885041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275052066779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.476251798237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049612086804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.640968291364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164716493128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.678207246526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037238955161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679005110005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000797863479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679293441299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288331294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679314438326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020997026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318352185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003913859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318588974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318606191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318608227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318608516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318608502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.679318608514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-759.679318609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.484285892394e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.137140098293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.444545181666e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=218768980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      144679 IEndB=      144679 NGot=   983040000 MDV=   768515751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   768515751 LenY=   768474101</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=  20706 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">-7.15764290e-01 -3.62957749e-01 7.90641071e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019904421 -0.007083995 0.023032540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028138054 -0.021998442 0.006292021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035889417 -0.005391963 -0.016738295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026391106 0.025783540 -0.034751749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010707087 -0.014191221 0.000094181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916104 0.008030869 -0.010277072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005047554 0.007959875 -0.001119486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674937 0.010897221 0.000624400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009025016 0.010313020 0.000109890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109955 0.008942491 0.004862367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022210564 0.000620216 -0.009635413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315965 0.009290495 0.007707112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137506 0.006298218 0.003362380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034386216 -0.012001338 0.024253343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011303731 -0.005870774 -0.010247362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000973410 -0.018638145 -0.008338335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455471 -0.008781903 0.011386351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709265 0.006573275 0.000998125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005985428 -0.002428523 -0.002704753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005407297 0.001740957 -0.001948537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003300118 0.005932399 0.004230384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035779 -0.004201206 -0.003468138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166350 0.006290457 0.000143769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006799409 -0.000537146 0.002044171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001801043 -0.003205325 0.001806401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898692 -0.001323524 -0.002941689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004675459 -0.004217926 0.003120906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009382871 0.002893374 0.001877112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005778928 0.005217824 -0.004682962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005311293 -0.003771893 0.000939487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570608 0.004681714 0.009123851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006136714 -0.006798517 0.002858125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205439 -0.001024104 -0.002013128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035889417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010974630</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">-759.709524675862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709609806685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085130822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709604358502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005448183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610547054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006188552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610659123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610705628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610707459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610707630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610707650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709610707647</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">-759.709610708</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">7.472083135217e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.097693626405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.425709109601e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=218768980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      144679 IEndB=      144679 NGot=   983040000 MDV=   768515751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   768515751 LenY=   768474101</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=  20706 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="203">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203</array>
                     <array dataType="xsd:string" dictRef="x:label" size="203">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="203">-18.801670 -18.778276 -18.749328 -14.040713 -10.020653 -9.971444 -9.971145 -9.961631 -9.957250 -9.944676 -9.934603 -9.919888 -9.913471 -9.911893 -9.906804 -9.905589 -0.978609 -0.961416 -0.948756 -0.860451 -0.783065 -0.765637 -0.722221 -0.688035 -0.680698 -0.657223 -0.645217 -0.619210 -0.582287 -0.552946 -0.547736 -0.526073 -0.481925 -0.472811 -0.456058 -0.446399 -0.438370 -0.425494 -0.420884 -0.416647 -0.400113 -0.396885 -0.388510 -0.384468 -0.378357 -0.371832 -0.366858 -0.351251 -0.344527 -0.336934 -0.327909 -0.327530 -0.310973 -0.298726 -0.283955 -0.276321 -0.269140 -0.260863 -0.241835 -0.229464 -0.220892 -0.213935 -0.186239 -0.074538 -0.041455 -0.033807 -0.031634 0.016931 0.027323 0.036223 0.041507 0.059449 0.067080 0.085922 0.095667 0.101041 0.104486 0.108400 0.124413 0.128188 0.136966 0.138748 0.142611 0.146371 0.156373 0.158445 0.160443 0.165976 0.172225 0.176352 0.178588 0.183439 0.190076 0.199507 0.207498 0.217904 0.228744 0.234766 0.240840 0.246469 0.261462 0.262302 0.272519 0.281194 0.287294 0.299558 0.300739 0.304080 0.309408 0.315293 0.327511 0.335047 0.335974 0.359702 0.363787 0.369091 0.377555 0.383806 0.388358 0.394396 0.412166 0.417359 0.418383 0.429647 0.433495 0.441458 0.446727 0.456995 0.468835 0.480228 0.484575 0.495962 0.507865 0.524602 0.532181 0.560977 0.573924 0.593021 0.600913 0.616919 0.641667 0.650571 0.663009 0.672552 0.717019 0.741669 0.770191 0.775011 0.782455 0.803300 0.818885 0.844429 0.858853 0.870023 0.873249 0.905594 0.915154 0.930274 0.949008 0.963927 0.974037 0.999313 1.024917 1.044082 1.049764 1.062045 1.066708 1.082268 1.086433 1.103687 1.115098 1.133464 1.135367 1.145183 1.161037 1.181288 1.202598 1.210151 1.218429 1.330266 1.345366 1.429094 1.463943 1.642979 1.746062 1.788386 6.561749 22.288450 22.370995 22.511956 22.519178 22.529719 22.558790 22.567169 22.593635 22.647142 22.660305 22.706462 22.788270 31.463649 41.528524 41.553224 41.562285</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6351.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T17:18:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.054835 -0.224107 -0.265768 -0.210111 -0.328667 -0.570473 0.533752 -0.399201 -0.574853 -0.442205 0.211645 0.219107 -0.346497 0.278126 -0.846947 -0.559538 -0.531078 0.223744 0.242495 0.261185 0.228207 0.268480 0.241547 0.252699 0.324388 0.321163 0.271904 0.207917 0.231536 0.255735 0.211169 0.223922 0.235885</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="203">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="203">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="203">1.21431 0.76834 1.09479 1.22856 1.33130 0.33657 0.47060 0.54626 0.02461 0.01691 0.02551 1.13232 0.85938 0.94256 0.90619 1.19723 1.01936 1.21521 0.39042 0.22887 0.39448 1.13232 0.85942 0.94178 0.90630 1.08544 1.11315 1.23091 0.33035 0.28332 0.40276 1.13255 0.85917 0.97532 0.86471 1.11039 1.20395 1.05319 0.30669 0.38729 0.37156 1.15916 0.83117 0.82826 0.68913 0.99550 0.98487 1.13207 0.12916 0.16865 0.42764 1.17426 0.81417 0.72179 0.69434 0.86072 0.92958 0.88769 0.08601 0.22296 0.16334 1.17438 0.81398 0.75154 0.40646 0.87641 0.89303 0.81529 -0.08891 -0.22872 0.07089 1.17432 0.81425 0.73354 0.63457 0.94009 0.77149 0.92038 0.13736 0.08025 0.16549 1.17430 0.81399 0.74168 0.56614 0.88323 0.91231 0.84850 0.20788 0.12903 0.27554 1.17436 0.81407 0.74728 0.55650 0.88047 0.92249 0.81938 0.10936 0.20157 0.19674 1.17443 0.81393 0.77016 0.32033 0.92182 0.76398 0.85329 0.03337 -0.01626 0.12297 1.17440 0.81399 0.76544 0.35036 0.77273 0.92400 0.84720 0.03041 -0.03075 0.17218 1.17438 0.81406 0.75211 0.54339 0.89777 0.90004 0.82144 0.13470 0.07638 0.21449 1.17454 0.81425 0.79434 0.20783 0.84646 0.88027 0.75949 0.07057 0.02907 0.13722 1.17450 0.81403 0.73447 0.85350 0.79586 0.83301 0.95939 0.18327 0.12585 0.26112 1.17435 0.81429 0.74755 0.69712 0.88559 0.87677 0.87176 0.15839 0.17202 0.14279 1.17437 0.81432 0.74862 0.68823 0.97143 0.76627 0.88923 0.20911 0.10179 0.15552 0.51125 0.26975 0.51213 0.26669 0.50763 0.23304 0.51314 0.25475 0.51518 0.22418 0.51588 0.24810 0.51139 0.23657 0.48392 0.17885 0.50454 0.18464 0.50477 0.18768 0.51124 0.25216 0.51152 0.26187 0.51291 0.24343 0.51277 0.27736 0.50926 0.23219 0.51427 0.25588</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.057765 -0.286023 -0.285753 -0.264816 -0.345618 -0.554868 0.515655 -0.371738 -0.552594 -0.422221 0.241985 0.180037 -0.328755 0.285949 -0.735000 -0.540631 -0.518903 0.218993 0.221176 0.259335 0.232116 0.260646 0.236026 0.252034 0.337226 0.310823 0.307542 0.236599 0.226618 0.243660 0.209868 0.258546 0.229850</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">-1.98074057e-01 -5.00880337e-01 3.35512486e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5035 -1.2731 0.0853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3717</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.1970 -100.7442 -106.6215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3291 -1.0099 4.3033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.6761 12.7767 6.8994 0.3291 -1.0099 4.3033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.0806 89.9295 -52.5191 -32.4622 -34.5509 25.2756 -23.2294 14.9208 -26.0784 6.8783</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5557.4734 -1973.9681 -646.2984 -116.0334 108.4109 125.6598 166.0474 47.9036 119.2198 -1113.4539 -881.4943 -438.0681 20.2318 -11.2995 46.2442</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">-759.7096107</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.174E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.661E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.6286896,9.4991563,5.1295333,0.244693,-0.7508311,3.1994017</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1980741 -0.5008803 0.0335512</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="2.2689797"
                        y3="-2.56820533"
                        z3="1.05752117">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015916 0.000021143 -0.000004046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006644 -0.000037542 -0.000050551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001811 0.000043471 -0.000010232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000078271 -0.000034240 0.000047532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046067 0.000000741 0.000005512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005342 -0.000001688 -0.000015410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000532 0.000017054 0.000006115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002050 -0.000027754 0.000018634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005201 0.000006234 0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011263 -0.000009355 0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063929 0.000024010 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028404 0.000008875 0.000015694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012535 -0.000006444 -0.000007139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000138399 0.000060179 -0.000086392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000036021 -0.000045352 0.000017494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000037389 -0.000000586 0.000043770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010963 -0.000053908 0.000039934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000965 0.000000189 0.000008633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003840 -0.000002046 0.000004395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000913 -0.000002481 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008621 0.000011288 0.000004820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009814 -0.000005551 -0.000002596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005449 0.000000652 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002524 0.000001809 0.000002450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004898 -0.000004902 -0.000011333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002445 -0.000003155 0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002491 0.000006322 -0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015554 0.000004858 -0.000009667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009341 0.000006242 -0.000009891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002423 0.000004836 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005727 0.000000376 -0.000011260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001115 0.000007215 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001471 0.000009511 -0.000003831</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28761673"
                        y3="-1.80228912"
                        z3="-0.57645345"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.02911291"
                        y3="-0.14883505"
                        z3="0.96335892"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.63907278"
                        y3="0.64660714"
                        z3="-0.33131563"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.40027702"
                        y3="0.5526442"
                        z3="0.34716431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93170871"
                        y3="2.0532783"
                        z3="-1.03463519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38061635"
                        y3="1.46066458"
                        z3="-0.53902585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07693725"
                        y3="1.94941385"
                        z3="0.0126753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70060739"
                        y3="0.10232758"
                        z3="-0.79900747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2872912"
                        y3="2.23563478"
                        z3="0.22305375"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8942792"
                        y3="-0.48002478"
                        z3="-0.30964704"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.78863249"
                        y3="0.30448019"
                        z3="0.48494967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4710645"
                        y3="1.65744046"
                        z3="0.72981828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63844372"
                        y3="0.01260099"
                        z3="0.13586584"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88973035"
                        y3="-1.45473954"
                        z3="0.49408581"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.41705307"
                        y3="-2.61295053"
                        z3="-1.43431298"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.06385578"
                        y3="-1.42410108"
                        z3="1.70933994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.79780448"
                        y3="3.12614497"
                        z3="-1.27026121"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.26244743"
                        y3="1.55261689"
                        z3="-1.96348643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.002306"
                        y3="2.40740246"
                        z3="-0.3771664"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.78353324"
                        y3="2.48687306"
                        z3="0.93494104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.01758946"
                        y3="-0.49182284"
                        z3="-1.41531033"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.07098188"
                        y3="3.29154791"
                        z3="0.42303269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.18349787"
                        y3="2.24152537"
                        z3="1.32080331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.65282581"
                        y3="-0.04548856"
                        z3="0.7132578"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.58679522"
                        y3="-1.51700349"
                        z3="1.34354098"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.31210254"
                        y3="-1.97482466"
                        z3="-0.37765465"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.41813106"
                        y3="-2.75328824"
                        z3="-0.97763567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.31069708"
                        y3="-2.15783467"
                        z3="-2.43773407"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.92640113"
                        y3="-3.58400035"
                        z3="-1.52065589"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.39587596"
                        y3="-1.37290881"
                        z3="2.59133679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.77220054"
                        y3="-2.26862626"
                        z3="1.06494166"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.10895966"
                        y3="-1.52725942"
                        z3="2.038915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.03729999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16BrNO3)]</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="2.26898"
                        y3="-2.56821"
                        z3="1.05752"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28762"
                        y3="-1.80229"
                        z3="-0.57645"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.02911"
                        y3="-0.14884"
                        z3="0.96336"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.63907"
                        y3="0.64661"
                        z3="-0.33132"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.40028"
                        y3="0.55264"
                        z3="0.34716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93171"
                        y3="2.05328"
                        z3="-1.03463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38062"
                        y3="1.46067"
                        z3="-0.53903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07694"
                        y3="1.94941"
                        z3="0.01268"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70061"
                        y3="0.10233"
                        z3="-0.79901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.28729"
                        y3="2.23564"
                        z3="0.22305"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89428"
                        y3="-0.48003"
                        z3="-0.30965"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.78863"
                        y3="0.30448"
                        z3="0.48495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.47106"
                        y3="1.65744"
                        z3="0.72982"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63844"
                        y3="0.0126"
                        z3="0.13587"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88973"
                        y3="-1.45474"
                        z3="0.49409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.41705"
                        y3="-2.61295"
                        z3="-1.43431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.06386"
                        y3="-1.4241"
                        z3="1.70934"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7978"
                        y3="3.12615"
                        z3="-1.27026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.26245"
                        y3="1.55262"
                        z3="-1.96349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.00231"
                        y3="2.4074"
                        z3="-0.37717"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.78353"
                        y3="2.48687"
                        z3="0.93494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.01759"
                        y3="-0.49182"
                        z3="-1.41531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.07098"
                        y3="3.29155"
                        z3="0.42303"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1835"
                        y3="2.24153"
                        z3="1.3208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.65283"
                        y3="-0.04549"
                        z3="0.71326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5868"
                        y3="-1.5170"
                        z3="1.34354"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3121"
                        y3="-1.97483"
                        z3="-0.37766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.41813"
                        y3="-2.75329"
                        z3="-0.97764"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3107"
                        y3="-2.15783"
                        z3="-2.43773"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9264"
                        y3="-3.5840"
                        z3="-1.52066"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.39588"
                        y3="-1.37291"
                        z3="2.59134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7722"
                        y3="-2.26863"
                        z3="1.06494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.10896"
                        y3="-1.52726"
                        z3="2.03891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.03729999999985</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/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/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-31691.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=000171557-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">000171557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000156 0.000041 0.063535 0.020898</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.394294e-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">1165.0665957275</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">203</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">467</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">203</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="2.26898"
                                 y3="-2.568205"
                                 z3="1.057521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.287617"
                                 y3="-1.802289"
                                 z3="-0.576453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.029113"
                                 y3="-0.148835"
                                 z3="0.963359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.639073"
                                 y3="0.646607"
                                 z3="-0.331316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.400277"
                                 y3="0.552644"
                                 z3="0.347164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.931709"
                                 y3="2.053278"
                                 z3="-1.034635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.380616"
                                 y3="1.460665"
                                 z3="-0.539026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.076937"
                                 y3="1.949414"
                                 z3="0.012675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.700607"
                                 y3="0.102328"
                                 z3="-0.799007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.287291"
                                 y3="2.235635"
                                 z3="0.223054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.894279"
                                 y3="-0.480025"
                                 z3="-0.309647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.788632"
                                 y3="0.30448"
                                 z3="0.48495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.471064"
                                 y3="1.65744"
                                 z3="0.729818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.638444"
                                 y3="0.012601"
                                 z3="0.135866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.88973"
                                 y3="-1.45474"
                                 z3="0.494086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.417053"
                                 y3="-2.612951"
                                 z3="-1.434313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.063856"
                                 y3="-1.424101"
                                 z3="1.70934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.797804"
                                 y3="3.126145"
                                 z3="-1.270261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.262447"
                                 y3="1.552617"
                                 z3="-1.963486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.002306"
                                 y3="2.407402"
                                 z3="-0.377166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.783533"
                                 y3="2.486873"
                                 z3="0.934941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.017589"
                                 y3="-0.491823"
                                 z3="-1.41531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.070982"
                                 y3="3.291548"
                                 z3="0.423033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.183498"
                                 y3="2.241525"
                                 z3="1.320803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.652826"
                                 y3="-0.045489"
                                 z3="0.713258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.586795"
                                 y3="-1.517003"
                                 z3="1.343541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.312103"
                                 y3="-1.974825"
                                 z3="-0.377655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.418131"
                                 y3="-2.753288"
                                 z3="-0.977636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.310697"
                                 y3="-2.157835"
                                 z3="-2.437734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.926401"
                                 y3="-3.5840"
                                 z3="-1.520656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.395876"
                                 y3="-1.372909"
                                 z3="2.591337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.772201"
                                 y3="-2.268626"
                                 z3="1.064942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.10896"
                                 y3="-1.527259"
                                 z3="2.038915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.03729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.900926 0.000000 6.747458 2.852672 0.000000 4.228620 7.350933 8.800361 0.000000 3.203365 5.326831 6.496832 2.341233 0.000000 5.246286 5.043747 5.783687 4.027149 2.513556 0.000000 5.079480 3.779540 4.261359 5.089510 3.056665 1.522831 0.000000 4.640847 5.785471 6.526124 2.894853 1.472209 1.555376 2.565700 0.000000 4.404190 2.489116 3.774648 5.387686 3.336461 2.554639 1.419529 3.432973 0.000000 6.034921 4.236118 3.708279 6.160692 4.055369 2.557146 1.415417 3.382929 2.437172 0.000000 4.854109 1.405092 2.507538 6.629816 4.465537 3.863863 2.471855 4.666543 1.415437 2.833199 0.000000 5.844621 2.411653 1.404693 7.480250 5.196667 4.382735 2.860740 5.157772 2.459524 2.460076 1.430629 0.000000 6.358575 3.702664 2.396808 7.259603 5.009687 3.853420 2.453295 4.613443 2.808949 1.411537 2.445797 1.411138 0.000000 3.063566 6.238543 7.713769 1.273374 1.367242 3.586203 4.324952 2.490928 4.439527 5.404845 5.572449 6.443164 6.354869 0.000000 2.045506 6.279049 8.039507 2.378752 2.503926 4.836638 5.272832 3.886675 5.016746 6.363480 5.920373 6.906190 7.085262 1.531194 0.000000 4.449503 1.466621 4.317818 6.965485 5.269408 5.239286 4.297684 5.925953 2.879175 5.125670 2.458046 3.751827 4.902106 5.909064 5.763863 0.000000 6.468281 2.919401 1.477836 9.175679 6.895510 6.676618 5.190692 7.208926 4.464665 4.828253 3.110410 2.472513 3.604490 7.991580 8.045950 4.278023 0.000000 6.325231 5.855822 6.246093 4.667448 3.436116 1.106568 2.167303 2.160278 3.407460 2.714888 4.601581 4.889282 4.104011 4.443038 5.801503 6.153838 7.295101 0.000000 5.207760 5.077618 6.281876 3.858294 2.762916 1.105809 2.176510 2.173949 2.704243 3.427628 4.102650 4.895296 4.604778 3.524811 4.688973 4.981135 7.121798 1.781136 0.000000 5.229987 6.763468 7.600803 2.404477 2.080197 2.201145 3.516628 1.103647 4.382109 4.334791 5.684922 6.220972 5.634327 2.530404 4.057430 6.771428 8.304491 2.484761 2.504831 0.000000 5.079813 6.103727 6.382368 3.625479 2.113551 2.189255 2.812334 1.107033 3.855332 3.162256 4.886490 5.086258 4.339543 3.193938 4.490738 6.470342 7.077243 2.498649 3.089538 1.792581 0.000000 3.956596 2.752095 4.676327 4.914831 3.169117 2.742922 2.170685 3.519349 1.095152 3.425698 2.178209 3.453081 3.903901 4.003395 4.454228 2.541268 5.196620 3.711549 2.473605 4.313121 4.200042 0.000000 6.774557 5.331637 4.569324 6.337940 4.422329 2.769274 2.180435 3.446609 3.435358 1.096236 3.929300 3.446263 2.173627 5.745664 6.865928 6.199404 5.731424 2.527244 3.763542 4.244256 3.009619 4.336247 0.000000 7.275461 4.555723 2.560596 8.152661 5.914291 4.745361 3.453238 5.428508 3.903141 2.191047 3.424513 2.146325 1.094523 7.274000 8.023490 5.854650 3.789829 4.831866 5.570240 6.416758 4.988034 4.998048 2.524136 0.000000 2.619591 4.502976 5.688380 3.238488 1.024925 2.824883 2.823402 2.156461 2.801329 3.753414 3.717137 4.461071 4.461694 2.068679 2.652878 4.541815 5.964328 3.837274 3.141862 3.004463 2.545405 2.742317 4.317311 5.384197 0.000000 2.561074 7.143200 8.732141 2.736620 3.171288 5.635804 6.089806 4.481812 5.930376 7.059934 6.768506 7.645384 7.763190 2.167380 1.100614 6.705503 8.658880 6.538137 5.604488 4.568631 4.904718 5.464669 7.481974 8.631599 3.342272 0.000000 2.566356 6.604967 8.643405 2.642151 3.250929 5.299462 5.818096 4.532988 5.442367 7.031503 6.384217 7.507314 7.773751 2.160413 1.099463 5.860628 8.649597 6.258349 4.925252 4.573782 5.293706 4.692788 7.573202 8.766208 3.461818 1.802102 0.000000 3.375898 2.135492 4.856936 6.127995 4.541773 4.992834 4.236884 5.414932 2.875108 5.204464 2.791585 4.136228 5.156011 5.034464 4.733905 1.107291 4.719946 6.010978 4.726210 6.220344 5.997046 2.337994 6.239241 6.154530 3.805281 5.653808 4.831262 0.000000 5.019890 2.131936 4.795133 6.906638 5.373424 4.972981 4.190905 5.860893 2.857617 5.136431 2.772069 4.097483 5.092756 5.985667 6.011186 1.106931 5.031548 5.807686 4.540202 6.609790 6.520928 2.343731 6.159320 6.081805 4.813858 7.034850 5.991102 1.811939 0.000000 5.027928 2.048534 4.732028 7.900507 6.270623 6.339078 5.366721 6.999749 3.951248 6.108775 3.332002 4.459392 5.730095 6.829869 6.513088 1.099921 4.434721 7.246381 6.062152 7.841978 7.526557 3.635412 7.196029 6.602342 5.506569 7.409307 6.543304 1.805500 1.803904 0.000000 5.989317 3.383415 2.132993 8.785258 6.506878 6.604122 5.188459 6.902102 4.575503 4.803799 3.386406 2.760298 3.674717 7.578300 7.581900 4.653956 1.107581 7.262257 7.141785 8.002468 6.668421 5.314354 5.644806 3.837121 5.547848 8.080891 8.281917 4.848709 5.500512 4.894565 0.000000 6.048609 2.261777 2.137718 9.010974 6.824533 6.724124 5.289912 7.287767 4.304697 5.212669 2.935163 2.815080 4.149610 7.809279 7.726155 3.451312 1.101605 7.445917 7.008634 8.356965 7.314223 4.837953 6.214834 4.555601 5.873409 8.397343 8.217261 3.956868 4.282524 3.438387 1.809368 0.000000 7.515364 3.856912 2.054980 10.264884 7.973497 7.665288 6.158791 8.235898 5.490258 5.662321 4.116627 3.339760 4.337573 9.083493 9.130618 5.183842 1.100683 8.215514 8.130171 9.333362 8.052234 6.239059 6.491321 4.292647 7.048032 9.720664 9.736352 5.710219 5.904643 5.198982 1.806558 1.812505 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16BrNO3</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="-2.143583"
                                 y3="-1.964917"
                                 z3="-0.447265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.470029"
                                 y3="-1.409462"
                                 z3="1.110018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.385779"
                                 y3="-0.278673"
                                 z3="-0.675746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.138921"
                                 y3="1.695224"
                                 z3="0.262119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.924684"
                                 y3="1.229124"
                                 z3="-0.338945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.297414"
                                 y3="2.793283"
                                 z3="0.76711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.940339"
                                 y3="1.977036"
                                 z3="0.419654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.447013"
                                 y3="2.619779"
                                 z3="-0.266094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.106225"
                                 y3="0.665579"
                                 z3="0.936979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.92812"
                                 y3="2.489458"
                                 z3="-0.455055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.227218"
                                 y3="-0.126432"
                                 z3="0.591213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.203824"
                                 y3="0.390499"
                                 z3="-0.31748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.039743"
                                 y3="1.699302"
                                 z3="-0.818903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.215541"
                                 y3="0.878226"
                                 z3="-0.056261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.629511"
                                 y3="-0.593699"
                                 z3="-0.137625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.51413"
                                 y3="-1.942569"
                                 z3="2.086253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.277565"
                                 y3="-1.667944"
                                 z3="-1.167897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.044245"
                                 y3="3.870008"
                                 z3="0.799726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.682176"
                                 y3="2.516752"
                                 z3="1.766261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.315309"
                                 y3="3.242122"
                                 z3="0.011013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.09523"
                                 y3="2.937565"
                                 z3="-1.266485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.360947"
                                 y3="0.277444"
                                 z3="1.639311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.831401"
                                 y3="3.505763"
                                 z3="-0.854432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.813124"
                                 y3="2.079168"
                                 z3="-1.493858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.248879"
                                 y3="0.494078"
                                 z3="-0.570175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.329118"
                                 y3="-0.738461"
                                 z3="-0.974849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.107504"
                                 y3="-0.88991"
                                 z3="0.807151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.505801"
                                 y3="-2.056056"
                                 z3="1.642984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.459343"
                                 y3="-1.297032"
                                 z3="2.983792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.911553"
                                 y3="-2.929768"
                                 z3="2.364317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.619564"
                                 y3="-1.71135"
                                 z3="-2.057778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.893156"
                                 y3="-2.338099"
                                 z3="-0.382623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.304567"
                                 y3="-1.945816"
                                 z3="-1.449959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.03729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4573904 0.2172655 0.1653261</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= 8911 NPrTT= 44643 LenC2= 8091 LenP2D= 26255.</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= 203 RedAO= T EigKep= 5.20D-04 NBF= 203</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-759.416030486310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.036037050543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.379993435766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.492050354212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.456013303668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.691770907981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199720553770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.698001303096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006230395115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.708925861062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010924557966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709544690076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000618829014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709583035329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038345253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709596762250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013726921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709601043965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004281714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603062360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002018395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603507390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603594456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603596843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603597453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.709603597436</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">-759.709603597436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-759.709603597</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">7.472083228341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.097693654895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.425709132736e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=218769316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145015 IEndB=      145015 NGot=   939524096 MDV=   724999511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   724999511 LenY=   724957861</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=  20706 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523559 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=218634181.</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= 20706 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 0 Test12= 8.82D-15 1.00D-09 XBig12= 3.23D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 100 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.82D-15 1.00D-09 XBig12= 1.28D+02 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.82D-15 1.00D-09 XBig12= 5.19D-01 6.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.82D-15 1.00D-09 XBig12= 2.72D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.82D-15 1.00D-09 XBig12= 2.80D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.82D-15 1.00D-09 XBig12= 1.19D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.82D-15 1.00D-09 XBig12= 4.68D-16 1.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 102 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 164.73 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">191.316 -27.730 189.851 -25.525 -8.449 113.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.295 -80.265 353.956 -68.344 -20.607 193.771</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">PT2296.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T17:28:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.80168 -18.77828 -18.74932 -14.04071 -10.02064 -9.97145 -9.97114 -9.96163 -9.95725 -9.94468 -9.93461 -9.91989 -9.91347 -9.91190 -9.90680 -9.90559 -0.97861 -0.96141 -0.94876 -0.86045 -0.78307 -0.76563 -0.72222 -0.68804 -0.68070 -0.65722 -0.64522 -0.61921 -0.58229 -0.55295 -0.54773 -0.52608 -0.48193 -0.47281 -0.45606 -0.44640 -0.43837 -0.42549 -0.42089 -0.41665 -0.40011 -0.39689 -0.38851 -0.38447 -0.37836 -0.37183 -0.36686 -0.35125 -0.34453 -0.33693 -0.32791 -0.32753 -0.31097 -0.29873 -0.28396 -0.27632 -0.26914 -0.26086 -0.24183 -0.22946 -0.22089 -0.21394 -0.18624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.07453 -0.04145 -0.03380 -0.03163 0.01697 0.02741 0.03625 0.04152 0.05946 0.06708 0.08592 0.09567 0.10103 0.10450 0.10841 0.12442 0.12819 0.13697 0.13875 0.14264 0.14638 0.15638 0.15846 0.16044 0.16598 0.17221 0.17635 0.17859 0.18344 0.19009 0.19951 0.20749 0.21791 0.22876 0.23477 0.24086 0.24650 0.26147 0.26228 0.27253 0.28122 0.28732 0.29955 0.30074 0.30411 0.30935 0.31531 0.32752 0.33506 0.33599 0.35971 0.36378 0.36909 0.37756 0.38381 0.38835 0.39438 0.41217 0.41734 0.41840 0.42967 0.43347 0.44149 0.44667 0.45700 0.46888 0.48023 0.48453 0.49592 0.50787 0.52460 0.53216 0.56097 0.57394 0.59302 0.60092 0.61691 0.64164 0.65060 0.66302 0.67252 0.71701 0.74166 0.77019 0.77502 0.78246 0.80331 0.81890 0.84442 0.85888 0.87003 0.87326 0.90560 0.91516 0.93027 0.94902 0.96393 0.97405 0.99933 1.02491 1.04408 1.04977 1.06205 1.06671 1.08226 1.08643 1.10369 1.11510 1.13346 1.13538 1.14521 1.16107 1.18128 1.20262 1.21017 1.21844 1.33026 1.34538 1.42911 1.46396 1.64299 1.74605 1.78836 6.56178 22.28845 22.37100 22.51196 22.51918 22.52971 22.55880 22.56717 22.59363 22.64714 22.66030 22.70646 22.78827 31.46365 41.52853 41.55322 41.56228</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.057777 -0.285984 -0.285771 -0.264835 -0.345714 -0.554900 0.515664 -0.371632 -0.552584 -0.422327 0.242139 0.180160 -0.328927 0.286086 -0.734996 -0.540580 -0.519006 0.218986 0.221160 0.259319 0.232088 0.260626 0.236024 0.252021 0.337235 0.310810 0.307528 0.236589 0.226609 0.243639 0.209893 0.258587 0.229871</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.057777 -0.285984 -0.285771 -0.264835 -0.008479 -0.114754 0.515664 0.119775 -0.291958 -0.186303 0.242139 0.180160 -0.076906 0.286086 -0.116659 0.166257 0.179345</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">1.40734394e-01 -5.16893995e-01 6.51102814e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91315545e+02 -2.77304736e+01 1.89850841e+02 -2.55249877e+01 -8.44929188e+00 1.13034748e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.6575 -2.9736 0.0006 0.0006 0.0008 8.3347 18.1251 22.4064 31.0727</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">17.9996 22.0256 30.9624 54.5645 62.7656 77.2282 91.0875 102.3153 120.5886 166.4600 172.6526 195.0008 211.6557 233.0023 272.2549 277.4310 300.7463 337.2027 349.2627 381.6021 431.4629 462.0447 483.7908 529.7528 542.9794 558.1263 587.2542 618.5646 640.1047 664.9980 687.1508 719.5556 736.2622 807.8002 828.8326 862.9134 870.3279 886.3335 920.6579 943.2329 959.4833 982.0189 1009.8192 1036.4216 1090.8833 1110.8349 1111.8784 1113.2834 1140.3734 1148.2764 1155.5253 1161.2277 1189.0358 1214.0107 1218.9936 1231.2708 1260.8554 1265.7494 1274.5538 1319.2286 1353.8872 1378.5573 1403.5781 1413.0722 1427.8785 1445.4361 1455.5906 1464.4534 1468.0459 1468.1736 1475.3570 1481.1580 1499.6336 1507.9170 1582.1503 1604.4714 1609.4430 2962.6349 2974.0231 2995.3481 2996.2859 3053.4795 3057.3150 3068.9963 3079.0994 3083.4211 3124.5068 3127.2566 3129.0643 3144.7483 3152.8339 3165.4968 3495.2045</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">6.5153 7.2772 6.0238 3.6719 3.9245 2.8904 2.7831 3.1712 3.3363 2.0724 2.4858 3.2437 2.4173 3.7669 1.6288 3.3616 3.3877 6.4105 3.9019 2.6437 4.4301 3.4379 3.5236 4.6587 4.6937 3.1646 4.3952 5.0247 3.2530 1.1639 4.7275 4.9192 3.3736 2.0184 1.5379 1.6053 1.7222 3.9576 2.8745 1.3709 7.9471 4.1286 2.7957 1.9906 4.6531 1.2686 2.0028 1.2565 1.1423 1.5163 1.3962 1.6858 1.2161 1.8921 1.3004 1.2741 2.4958 1.7601 1.8175 1.4009 1.3764 5.5585 2.2571 1.0972 1.2063 1.3151 1.0711 1.0944 1.1116 1.0509 1.1196 1.0546 2.3676 2.1369 7.5334 8.0869 6.5730 1.0327 1.0352 1.0647 1.0601 1.1043 1.1011 1.0568 1.1005 1.0965 1.0998 1.1046 1.0894 1.0900 1.1087 1.0952 1.0776</array>
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                        <array dataType="xsd:double" id="a1.56" size="3">-0.000007016 0.000009538 -0.000004536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000101376 -0.000068924 0.000003325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000010042 0.000010408 -0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000011956 -0.000000441 -0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000015106 0.000035724 -0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000016299 0.000006032 -0.000001470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000004200 0.000010307 0.000023409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000008660 -0.000025897 0.000020242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000011893 0.000000056 0.000006496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000004704 0.000011658 -0.000007429</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.287617"
                        y3="-1.802289"
                        z3="-0.576453"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.029113"
                        y3="-0.148835"
                        z3="0.963359"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.639073"
                        y3="0.646607"
                        z3="-0.331316"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.400277"
                        y3="0.552644"
                        z3="0.347164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.931709"
                        y3="2.053278"
                        z3="-1.034635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.380616"
                        y3="1.460665"
                        z3="-0.539026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.076937"
                        y3="1.949414"
                        z3="0.012675"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.700607"
                        y3="0.102328"
                        z3="-0.799007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.287291"
                        y3="2.235635"
                        z3="0.223054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.894279"
                        y3="-0.480025"
                        z3="-0.309647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.788632"
                        y3="0.30448"
                        z3="0.48495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.471064"
                        y3="1.65744"
                        z3="0.729818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.638444"
                        y3="0.012601"
                        z3="0.135866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88973"
                        y3="-1.45474"
                        z3="0.494086"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.417053"
                        y3="-2.612951"
                        z3="-1.434313"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.063856"
                        y3="-1.424101"
                        z3="1.70934"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.797804"
                        y3="3.126145"
                        z3="-1.270261"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.262447"
                        y3="1.552617"
                        z3="-1.963486"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.002306"
                        y3="2.407402"
                        z3="-0.377166"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.783533"
                        y3="2.486873"
                        z3="0.934941"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.017589"
                        y3="-0.491823"
                        z3="-1.41531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.070982"
                        y3="3.291548"
                        z3="0.423033"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.183498"
                        y3="2.241525"
                        z3="1.320803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.652826"
                        y3="-0.045489"
                        z3="0.713258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.586795"
                        y3="-1.517003"
                        z3="1.343541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.312103"
                        y3="-1.974825"
                        z3="-0.377655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.418131"
                        y3="-2.753288"
                        z3="-0.977636"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.310697"
                        y3="-2.157835"
                        z3="-2.437734"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.926401"
                        y3="-3.5840"
                        z3="-1.520656"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.395876"
                        y3="-1.372909"
                        z3="2.591337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.772201"
                        y3="-2.268626"
                        z3="1.064942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.10896"
                        y3="-1.527259"
                        z3="2.038915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.03729999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7,14H,5-6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,10,13,6,8,9,15,7,12,11,14,1,5,4,3,2/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33BrOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s2s9;s3s11;s10s12;s4s5;s1s14;s2;s3;s6;s6;s8;s8;s9;s10;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
