<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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,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="6.1982"
                        y3="3.4039"
                        z3="-0.9187"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="4.8374"
                        y3="-4.0714"
                        z3="1.2050"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3384"
                        y3="-1.9656"
                        z3="-1.8969"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.6305"
                        y3="-2.2308"
                        z3="-0.4206"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.1383"
                        y3="-0.1039"
                        z3="0.0686"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3748"
                        y3="0.7922"
                        z3="-0.3152"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.9643"
                        y3="0.2417"
                        z3="0.6434"/>
                  <atom elementType="C" id="a8" x3="5.0580" y3="1.0122" z3="0.1656"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6652"
                        y3="-1.4540"
                        z3="0.0581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7494"
                        y3="0.1216"
                        z3="-0.0282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9440"
                        y3="-0.7765"
                        z3="-0.7286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1811"
                        y3="1.2427"
                        z3="0.5768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9478"
                        y3="1.9138"
                        z3="-1.0489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1126"
                        y3="-2.2617"
                        z3="1.2165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5703"
                        y3="-0.5532"
                        z3="-0.8244"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8075"
                        y3="1.4657"
                        z3="0.4811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0090"
                        y3="0.5666"
                        z3="-0.2190"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3434"
                        y3="0.4671"
                        z3="0.5474"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1674"
                        y3="-0.4176"
                        z3="-0.1486"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8907"
                        y3="1.5946"
                        z3="1.1598"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.5384"
                        y3="-0.1746"
                        z3="-0.2321"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2618"
                        y3="1.8373"
                        z3="1.0765"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.0856"
                        y3="0.9528"
                        z3="0.3806"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.6233"
                        y3="-1.6029"
                        z3="-0.7981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8963"
                        y3="1.5711"
                        z3="1.0954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0925"
                        y3="0.6527"
                        z3="0.2406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.7602"
                        y3="-1.4398"
                        z3="0.1350"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4663"
                        y3="-1.9431"
                        z3="-0.9033"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.3471"
                        y3="-1.6506"
                        z3="-1.2301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7680"
                        y3="1.9564"
                        z3="1.1462"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.1995"
                        y3="1.3809"
                        z3="-1.9710"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9646"
                        y3="2.3741"
                        z3="-1.1696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3906"
                        y3="-1.8255"
                        z3="2.1809"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0280"
                        y3="-2.3874"
                        z3="1.1908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0483"
                        y3="-1.2541"
                        z3="-1.3782"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3719"
                        y3="2.3398"
                        z3="0.9579"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.2581"
                        y3="2.2899"
                        z3="1.7055"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.2092"
                        y3="-0.8510"
                        z3="-0.7553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.6881"
                        y3="2.7146"
                        z3="1.5543"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.1535"
                        y3="1.1406"
                        z3="0.3185"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.9659"
                        y3="-2.7645"
                        z3="-2.3277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0087999999998</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/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/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-2162.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=000038391.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000038391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">79 79 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="41">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">13 14 24 41 24 8 9 10 7 17 18 13 25 26 14 27 28 11 12 15 29 16 30 31 32 33 34 17 35 17 36 19 20 21 24 22 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.9496 1.9495 1.3603 0.9811 1.2339 1.4495 1.4493 1.4104 1.2528 1.4054 1.4007 1.5166 1.0968 1.0978 1.5165 1.0978 1.0968 1.3949 1.3949 1.395 1.0854 1.3949 1.0854 1.0944 1.0923 1.0944 1.0922 1.3912 1.0866 1.3914 1.0868 1.395 1.3949 1.3949 1.457 1.3949 1.0869 1.3949 1.0868 1.3947 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">24 8 8 9 7 6 5 5 5 13 13 25 5 5 5 14 14 27 5 5 11 10 10 15 10 10 16 1 1 1 8 8 31 2 2 2 9 9 33 11 11 17 12 12 17 6 6 15 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">41 9 10 10 17 18 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 15 29 29 16 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 35 35 17 36 36 15 16 16 19 20 20 21 24 24 22 37 37 23 38 38 23 39 39 22 40 40 4 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.8525 119.1506 120.4187 120.4275 109.9021 109.8856 110.9816 110.8273 110.5091 111.421 108.5347 104.3525 110.9866 110.4917 110.8434 108.4729 111.4674 104.3619 120.0063 119.9945 119.9992 119.9984 122.4167 117.5741 119.9947 122.3921 117.604 110.7504 106.3167 105.2244 111.6268 113.8546 108.6099 110.7595 106.3057 105.2029 111.6111 113.904 108.5954 119.7519 119.4959 120.7508 119.7575 119.5498 120.6924 119.781 119.7206 120.4983 120.9111 119.0965 119.9924 119.9966 121.1815 118.8219 120.0047 120.605 119.3903 120.0044 121.8054 118.185 120.0019 120.0042 119.9938 120.0 120.0233 119.9764 122.307 112.3768 125.3162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">41 41 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 7 7 6 6 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 12 12 5 5 11 11 10 10 29 29 10 10 30 30 11 11 35 35 12 12 36 36 7 7 20 20 7 7 19 19 18 18 24 24 18 18 21 21 18 18 37 37 19 19 38 38 20 20 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 17 17 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">4 19 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 18 15 16 19 20 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 15 29 15 29 16 30 16 30 17 35 17 35 17 36 17 36 6 16 6 16 6 15 6 15 21 24 21 24 22 37 22 37 23 38 23 38 3 4 3 4 23 39 23 39 22 40 22 40 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-0.0318 -179.9615 119.3753 -116.2651 -1.0851 -59.9773 64.3822 179.5622 120.6563 0.2817 -114.9088 -59.9911 179.6344 64.4438 149.3599 -30.6544 -29.9844 150.0012 179.9824 90.0033 -90.0146 90.0087 -89.9975 -179.5127 -61.2576 62.1553 56.4653 174.7204 -61.8667 -57.8891 60.366 -176.2211 -179.5074 -61.2703 62.1487 -57.9428 60.2943 -176.2867 56.4123 174.6494 -61.9316 -179.991 -1.218 0.0234 178.7963 -179.9983 -1.134 -0.0126 178.8516 -0.0239 179.5479 -178.8553 0.7164 0.0024 179.8064 -178.9154 0.8886 179.9957 0.0138 0.4294 -179.5525 -179.985 -0.003 0.2133 -179.8047 179.9968 -0.0191 0.0031 179.9872 -179.9808 -0.0596 0.0131 179.9343 -0.0168 -179.1705 179.9987 0.845 -150.0605 30.0123 29.9238 -150.0034 -0.0154 179.9299 -179.9376 0.0077 0.0144 -179.8025 179.1985 -0.6185 0.0017 179.8187 -179.9436 -0.1266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15576 NPrTT= 78340 LenC2= 12917 LenP2D= 39973.</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= 276 RedAO= T EigKep= 4.72D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 214</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="117">0.00295 0.00475 0.00548 0.00749 0.01036 0.01092 0.01303 0.01906 0.01944 0.01978 0.02038 0.02069 0.02108 0.02118 0.02153 0.02155 0.02157 0.02157 0.02159 0.02160 0.02170 0.02179 0.02187 0.02204 0.02243 0.02294 0.02471 0.03674 0.04485 0.04641 0.04695 0.05508 0.05600 0.05640 0.05813 0.05822 0.05976 0.06506 0.08986 0.09270 0.12729 0.12983 0.14182 0.15157 0.15559 0.15968 0.15984 0.15997 0.16001 0.16002 0.16004 0.16015 0.16030 0.16034 0.16058 0.16118 0.16374 0.21139 0.21748 0.21970 0.22058 0.22214 0.22245 0.22356 0.22494 0.23339 0.23886 0.24189 0.24481 0.24917 0.24992 0.25053 0.25500 0.27146 0.29825 0.30447 0.30732 0.32252 0.33167 0.33932 0.34035 0.34074 0.34318 0.34365 0.34557 0.34777 0.34886 0.35152 0.35189 0.35249 0.35260 0.35280 0.35319 0.35419 0.35823 0.37162 0.38473 0.38735 0.40930 0.42288 0.42376 0.42709 0.44015 0.44376 0.44838 0.46136 0.46497 0.46543 0.46748 0.47152 0.47227 0.48619 0.50347 0.50923 0.51516 0.85180 0.88281</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.79768021D-07.</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">0.00268335 0.00000331 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000124 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">3.83358 3.83382 2.66429 1.88168 2.36668 2.78954 2.79008 2.65985 2.47686 2.68210 2.69226 2.91332 2.08605 2.08621 2.91331 2.08621 2.08554 2.71391 2.70585 2.64178 2.06705 2.64907 2.06630 2.07963 2.07813 2.07970 2.07817 2.69313 2.06805 2.68295 2.06892 2.70858 2.68203 2.67827 2.82466 2.66128 2.06846 2.66783 2.06766 2.67477 2.06965 2.06919 1.88542 2.04105 2.11866 2.12347 2.01148 1.98932 1.93244 1.93431 1.90231 1.92487 1.90803 1.86022 1.93072 1.90228 1.93635 1.90806 1.92526 1.85953 2.11230 2.11526 2.05562 2.11493 2.10325 2.06500 2.10615 2.11018 2.06682 1.91441 1.84141 1.84352 1.96235 1.96646 1.92758 1.91617 1.84114 1.84286 1.96224 1.96591 1.92743 2.10483 2.10897 2.06938 2.11455 2.10686 2.06175 2.18798 2.02483 2.07027 2.18085 2.01596 2.08634 2.07389 2.14252 2.05947 2.10795 2.05550 2.11927 2.11381 2.07055 2.09867 2.09133 2.09300 2.09884 2.09097 2.09142 2.10062 2.11421 1.93994 2.22392 -0.01938 -3.06014 1.67251 -2.46882 -0.42691 -1.47173 0.67013 2.71205 1.66407 -0.43430 -2.47654 -1.47488 2.70994 0.66769 -3.09602 0.04889 0.04281 -3.09547 -3.06468 0.10401 -3.05366 0.53469 -2.59791 3.12281 -1.11733 1.07460 0.97547 3.01852 -1.07274 -1.06438 0.97867 -3.11259 3.12651 -1.11289 1.07830 -1.06177 0.98202 -3.10998 0.97749 3.02128 -1.07071 -3.13708 0.00380 0.00131 -3.14100 3.14005 0.00802 0.00166 -3.13037 -0.00523 3.13625 3.13707 -0.00464 -0.00073 -3.13464 3.13153 -0.00238 3.13119 0.00606 -0.01029 -3.13542 -3.12976 -0.00311 0.00435 3.13100 -3.06228 0.21158 0.06998 -2.93934 3.07388 -0.03532 -0.05925 3.11474 -0.03399 3.12685 2.98166 -0.14069 -2.50779 0.74250 0.76504 -2.26785 0.01092 -3.12446 3.11892 -0.01645 -0.01406 -3.13525 3.10799 -0.01321 0.02597 -3.13613 -3.12186 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00006 -0.00007 -0.00001 0.00003 0.00002 -0.00002 -0.00006 -0.00004 0.00004 -0.00008 -0.00008 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00001 -0.00007 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">-0.00021 -0.00020 -0.00027 -0.00004 0.00001 -0.00005 -0.00009 -0.00005 -0.00011 0.00022 0.00006 0.00004 -0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00012 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00002 -0.00011 -0.00003 -0.00004 -0.00005 -0.00002 -0.00009 0.00000 -0.00001 -0.00003 -0.00001 -0.00007 -0.00002 -0.00002 0.00014 0.00007 0.00014 -0.00022 0.00001 -0.00003 0.00009 0.00004 0.00005 -0.00001 -0.00014 -0.00005 0.00001 0.00010 0.00002 -0.00013 -0.00003 0.00004 -0.00018 0.00012 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00004 -0.00001 0.00004 0.00010 0.00002 -0.00012 0.00002 -0.00004 0.00005 0.00011 0.00001 -0.00015 0.00004 -0.00005 -0.00004 0.00005 -0.00001 -0.00006 -0.00002 0.00008 -0.00009 0.00001 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00009 0.00004 0.00004 -0.00007 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00005 0.00010 -0.00008 -0.00028 -0.00020 -0.00020 0.00002 0.00010 0.00010 0.00012 0.00022 0.00011 -0.00018 -0.00008 -0.00019 -0.00094 -0.00112 -0.00063 -0.00081 -0.00113 -0.00037 -0.00002 0.00079 0.00079 0.00043 0.00050 0.00037 0.00032 0.00039 0.00026 0.00046 0.00053 0.00040 0.00026 0.00034 0.00019 0.00031 0.00039 0.00023 0.00026 0.00034 0.00019 -0.00008 -0.00022 0.00009 -0.00005 0.00029 0.00010 0.00012 -0.00007 -0.00007 -0.00007 0.00006 0.00006 -0.00035 -0.00017 -0.00016 0.00002 0.00021 -0.00015 0.00021 -0.00015 0.00004 0.00036 -0.00014 0.00018 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 0.00001 0.00006 0.00002 0.00007 -0.00051 -0.00071 -0.00051 -0.00071 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00008 -0.00003 0.00003 -0.00004 -0.00010 -0.00005 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">-0.00017 -0.00021 0.00024 0.00009 0.00003 -0.00002 -0.00004 0.00006 0.00015 -0.00045 -0.00021 0.00008 -0.00002 0.00004 0.00002 0.00006 0.00000 0.00014 0.00009 -0.00005 0.00001 -0.00013 0.00002 0.00004 0.00007 0.00005 0.00007 0.00010 0.00003 0.00017 0.00004 0.00033 0.00008 -0.00008 0.00024 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00007 -0.00013 -0.00003 0.00016 -0.00003 0.00005 -0.00020 -0.00011 -0.00012 0.00019 0.00017 0.00009 -0.00002 -0.00012 -0.00016 0.00014 0.00013 0.00002 0.00005 0.00003 -0.00007 0.00007 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00013 -0.00005 0.00009 0.00010 -0.00007 -0.00019 0.00002 -0.00003 0.00011 0.00014 -0.00007 -0.00018 0.00001 -0.00011 0.00010 0.00011 0.00014 -0.00025 0.00013 -0.00001 -0.00012 0.00016 -0.00007 -0.00009 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00014 0.00011 0.00006 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00013 -0.00008 0.00022 -0.00031 -0.00042 -0.00073 -0.00071 -0.00074 -0.00137 -0.00135 -0.00138 -0.00110 -0.00119 -0.00105 -0.00047 -0.00055 -0.00042 0.00061 0.00068 -0.00005 0.00001 -0.00106 -0.00030 -0.00070 -0.00003 -0.00034 0.00017 0.00025 0.00002 0.00032 0.00040 0.00017 0.00001 0.00009 -0.00015 0.00017 0.00024 0.00006 0.00011 0.00018 -0.00001 0.00029 0.00036 0.00018 0.00002 0.00007 -0.00004 0.00001 0.00004 0.00007 0.00011 0.00013 -0.00019 -0.00001 -0.00024 -0.00006 0.00007 0.00007 0.00005 0.00004 -0.00004 0.00036 -0.00022 0.00018 0.00006 -0.00030 0.00007 -0.00030 -0.00017 -0.00062 0.00015 -0.00029 0.00016 0.00022 -0.00013 -0.00007 -0.00013 -0.00006 0.00030 0.00036 0.00007 -0.00002 -0.00037 -0.00046 0.00010 0.00006 0.00003 0.00000 0.00009 -0.00013 0.00001 -0.00020 -0.00007 0.00015 -0.00003 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">-0.00038 -0.00041 -0.00003 0.00005 0.00004 -0.00007 -0.00013 0.00001 0.00004 -0.00023 -0.00015 0.00011 -0.00005 0.00002 0.00006 0.00004 0.00000 0.00002 0.00005 -0.00003 0.00001 -0.00011 -0.00001 0.00003 0.00005 0.00004 0.00005 0.00003 0.00000 0.00006 0.00001 0.00029 0.00003 -0.00010 0.00015 -0.00002 -0.00002 -0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00007 -0.00006 0.00012 -0.00006 -0.00002 0.00001 -0.00011 -0.00008 -0.00006 0.00018 0.00003 0.00004 -0.00001 -0.00002 -0.00014 0.00001 0.00011 0.00005 -0.00013 0.00015 -0.00001 0.00003 -0.00008 0.00005 -0.00002 0.00005 -0.00002 0.00016 0.00005 0.00011 -0.00002 -0.00005 -0.00023 0.00007 0.00009 0.00013 -0.00001 -0.00002 -0.00023 -0.00002 -0.00006 0.00009 0.00005 0.00012 -0.00017 0.00003 -0.00001 -0.00003 0.00017 -0.00006 -0.00011 -0.00001 0.00013 -0.00007 0.00004 0.00003 -0.00006 0.00006 -0.00014 0.00008 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00008 -0.00006 0.00017 -0.00021 -0.00050 -0.00101 -0.00091 -0.00095 -0.00135 -0.00125 -0.00128 -0.00098 -0.00097 -0.00095 -0.00064 -0.00064 -0.00061 -0.00033 -0.00045 -0.00069 -0.00080 -0.00218 -0.00067 -0.00072 0.00076 0.00044 0.00060 0.00075 0.00038 0.00064 0.00079 0.00043 0.00047 0.00062 0.00025 0.00044 0.00059 0.00025 0.00041 0.00056 0.00022 0.00055 0.00070 0.00036 -0.00006 -0.00015 0.00005 -0.00004 0.00034 0.00017 0.00023 0.00006 -0.00027 -0.00008 -0.00018 0.00000 -0.00028 -0.00010 -0.00012 0.00006 0.00016 0.00021 -0.00002 0.00003 0.00010 0.00006 -0.00007 -0.00011 -0.00021 -0.00065 0.00012 -0.00033 0.00018 0.00027 -0.00011 -0.00003 -0.00012 0.00000 0.00032 0.00044 -0.00044 -0.00073 -0.00088 -0.00117 0.00011 0.00009 0.00002 0.00000 0.00011 -0.00005 -0.00001 -0.00017 -0.00011 0.00006 -0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">3.83320 3.83341 2.66426 1.88172 2.36672 2.78947 2.78995 2.65986 2.47690 2.68187 2.69211 2.91343 2.08600 2.08622 2.91337 2.08624 2.08554 2.71393 2.70590 2.64175 2.06707 2.64895 2.06629 2.07966 2.07818 2.07975 2.07823 2.69315 2.06805 2.68301 2.06892 2.70887 2.68205 2.67817 2.82481 2.66125 2.06844 2.66781 2.06769 2.67472 2.06966 2.06918 1.88549 2.04099 2.11878 2.12341 2.01146 1.98933 1.93233 1.93424 1.90224 1.92505 1.90806 1.86026 1.93071 1.90226 1.93621 1.90808 1.92537 1.85959 2.11216 2.11541 2.05561 2.11496 2.10317 2.06505 2.10613 2.11023 2.06680 1.91458 1.84146 1.84363 1.96233 1.96641 1.92735 1.91624 1.84123 1.84299 1.96224 1.96588 1.92720 2.10481 2.10891 2.06947 2.11460 2.10697 2.06158 2.18801 2.02482 2.07024 2.18103 2.01590 2.08623 2.07388 2.14265 2.05939 2.10799 2.05553 2.11920 2.11386 2.07041 2.09875 2.09137 2.09294 2.09886 2.09095 2.09144 2.10062 2.11413 1.93988 2.22409 -0.01959 -3.06064 1.67149 -2.46973 -0.42785 -1.47308 0.66888 2.71076 1.66309 -0.43527 -2.47749 -1.47552 2.70930 0.66708 -3.09635 0.04844 0.04212 -3.09627 -3.06687 0.10334 -3.05439 0.53545 -2.59747 3.12340 -1.11658 1.07498 0.97611 3.01932 -1.07231 -1.06391 0.97929 -3.11234 3.12694 -1.11230 1.07855 -1.06136 0.98258 -3.10975 0.97804 3.02198 -1.07035 -3.13714 0.00365 0.00135 -3.14104 3.14038 0.00818 0.00189 -3.13031 -0.00549 3.13617 3.13689 -0.00463 -0.00101 -3.13475 3.13142 -0.00232 3.13136 0.00628 -0.01031 -3.13538 -3.12965 -0.00305 0.00428 3.13089 -3.06250 0.21093 0.07010 -2.93966 3.07406 -0.03505 -0.05936 3.11472 -0.03410 3.12685 2.98198 -0.14026 -2.50823 0.74177 0.76416 -2.26903 0.01103 -3.12437 3.11895 -0.01646 -0.01395 -3.13530 3.10797 -0.01338 0.02587 -3.13607 -3.12194 -0.00069</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">0.000141 0.000024 0.009721 0.002684</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">-4.531967e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">13 14 24 41 24 8 9 10 7 17 18 13 25 26 14 27 28 11 12 15 29 16 30 31 32 33 34 17 35 17 36 19 20 21 24 22 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">2.0286 2.0288 1.4099 0.9957 1.2524 1.4762 1.4764 1.4075 1.3107 1.4193 1.4247 1.5417 1.1039 1.104 1.5417 1.104 1.1036 1.4361 1.4319 1.398 1.0938 1.4018 1.0934 1.1005 1.0997 1.1005 1.0997 1.4251 1.0944 1.4198 1.0948 1.4333 1.4193 1.4173 1.4947 1.4083 1.0946 1.4118 1.0942 1.4154 1.0952 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">24 8 8 9 7 6 5 5 5 13 13 25 5 5 5 14 14 27 5 5 11 10 10 15 10 10 16 1 1 1 8 8 31 2 2 2 9 9 33 11 11 17 12 12 17 6 6 15 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">41 9 10 10 17 18 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 15 29 29 16 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 35 35 17 36 36 15 16 16 19 20 20 21 24 24 22 37 37 23 38 38 23 39 39 22 40 40 4 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.0266 116.9436 121.3903 121.6659 115.2493 113.9796 110.7205 110.828 108.9942 110.287 109.3221 106.5827 110.622 108.9925 110.945 109.324 110.3091 106.5432 121.0257 121.1956 117.7785 121.1766 120.5075 118.3159 120.6734 120.9044 118.42 109.6876 105.5051 105.6258 112.4345 112.67 110.442 109.7884 105.4897 105.5884 112.4282 112.6381 110.4338 120.598 120.8351 118.5669 121.1549 120.7141 118.1296 125.3619 116.0142 118.6177 124.9538 115.506 119.5383 118.8253 122.7576 117.9987 120.7767 117.7715 121.4251 121.1122 118.6338 120.2448 119.8243 119.9198 120.2549 119.8036 119.8296 120.3564 121.1355 111.1503 127.4211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">41 41 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 7 7 6 6 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 12 12 5 5 11 11 10 10 29 29 10 10 30 30 11 11 35 35 12 12 36 36 7 7 20 20 7 7 19 19 18 18 24 24 18 18 21 21 18 18 37 37 19 19 38 38 20 20 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 17 17 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 19 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 18 15 16 19 20 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 15 29 15 29 16 30 16 30 17 35 17 35 17 36 17 36 6 16 6 16 6 15 6 15 21 24 21 24 22 37 22 37 23 38 23 38 3 4 3 4 23 39 23 39 22 40 22 40 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-1.1105 -175.3333 95.8275 -141.4531 -24.46 -84.3236 38.3957 155.3888 95.3443 -24.8836 -141.8955 -84.5041 155.2681 38.2561 -177.389 2.801 2.4527 -177.3573 -175.5935 5.9595 -174.962 30.6355 -148.8495 178.9236 -64.018 61.5698 55.8903 172.9487 -61.4635 -60.9846 56.0737 -178.3385 179.1356 -63.7638 61.7822 -60.8351 56.2656 -178.1884 56.006 173.1067 -61.3473 -179.7414 0.2175 0.075 -179.9662 179.9114 0.4593 0.0954 -179.3567 -0.2994 179.694 179.7408 -0.2657 -0.0418 -179.6019 179.4236 -0.1364 179.4041 0.3475 -0.5896 -179.6462 -179.322 -0.178 0.2491 179.393 -175.4559 12.1227 4.0097 -168.4116 176.1203 -2.0236 -3.3945 178.4616 -1.9473 179.1552 170.8364 -8.0611 -143.686 42.5423 43.8334 -129.9383 0.6258 -179.0181 178.7011 -0.9427 -0.8054 -179.6368 178.0745 -0.7568 1.4882 -179.6867 -178.8692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.1982"
                                 y3="3.4039"
                                 z3="-0.9187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="4.8374"
                                 y3="-4.0714"
                                 z3="1.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.3384"
                                 y3="-1.9656"
                                 z3="-1.8969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.6305"
                                 y3="-2.2308"
                                 z3="-0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.1383"
                                 y3="-0.1039"
                                 z3="0.0686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3748"
                                 y3="0.7922"
                                 z3="-0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.9643"
                                 y3="0.2417"
                                 z3="0.6434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.0580" y3="1.0122" z3="0.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.6652"
                                 y3="-1.4540"
                                 z3="0.0581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7494"
                                 y3="0.1216"
                                 z3="-0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9440"
                                 y3="-0.7765"
                                 z3="-0.7286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1811"
                                 y3="1.2427"
                                 z3="0.5768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9478"
                                 y3="1.9138"
                                 z3="-1.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1126"
                                 y3="-2.2617"
                                 z3="1.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5703"
                                 y3="-0.5532"
                                 z3="-0.8244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8075"
                                 y3="1.4657"
                                 z3="0.4811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0090"
                                 y3="0.5666"
                                 z3="-0.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3434"
                                 y3="0.4671"
                                 z3="0.5474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1674"
                                 y3="-0.4176"
                                 z3="-0.1486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.8907"
                                 y3="1.5946"
                                 z3="1.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.5384"
                                 y3="-0.1746"
                                 z3="-0.2321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.2618"
                                 y3="1.8373"
                                 z3="1.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.0856"
                                 y3="0.9528"
                                 z3="0.3806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6233"
                                 y3="-1.6029"
                                 z3="-0.7981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.8963"
                                 y3="1.5711"
                                 z3="1.0954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0925"
                                 y3="0.6527"
                                 z3="0.2406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.7602"
                                 y3="-1.4398"
                                 z3="0.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.4663"
                                 y3="-1.9431"
                                 z3="-0.9033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.3471"
                                 y3="-1.6506"
                                 z3="-1.2301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7680"
                                 y3="1.9564"
                                 z3="1.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.1995"
                                 y3="1.3809"
                                 z3="-1.9710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9646"
                                 y3="2.3741"
                                 z3="-1.1696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3906"
                                 y3="-1.8255"
                                 z3="2.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0280"
                                 y3="-2.3874"
                                 z3="1.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0483"
                                 y3="-1.2541"
                                 z3="-1.3782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3719"
                                 y3="2.3398"
                                 z3="0.9579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.2581"
                                 y3="2.2899"
                                 z3="1.7055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.2092"
                                 y3="-0.8510"
                                 z3="-0.7553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.6881"
                                 y3="2.7146"
                                 z3="1.5543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.1535"
                                 y3="1.1406"
                                 z3="0.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.9659"
                                 y3="-2.7645"
                                 z3="-2.3277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1622376 0.0618896 0.0470847</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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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16348.7930 -4268.8055 -884.4771 -363.4448 21.4768 47.7544 405.5011 27.5396 281.9139 -3783.6274 -3000.6949 -800.9829 392.5904 12.2336 37.3361</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="6.319233"
                                 y3="2.065915"
                                 z3="-2.82588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.858601"
                                 y3="-2.778877"
                                 z3="3.027887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.976144"
                                 y3="1.69434"
                                 z3="-2.594134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.775591"
                                 y3="-0.283288"
                                 z3="-2.421235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.126012"
                                 y3="-0.15942"
                                 z3="0.109042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.522445"
                                 y3="0.525427"
                                 z3="0.069058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.26577"
                                 y3="-0.312775"
                                 z3="0.749362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.005075"
                                 y3="0.85883"
                                 z3="-0.498799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.782582"
                                 y3="-1.337745"
                                 z3="0.709339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.726542"
                                 y3="-0.009217"
                                 z3="0.117182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.881919"
                                 y3="-0.97705"
                                 z3="0.759371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.097018"
                                 y3="1.10968"
                                 z3="-0.516875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.135036"
                                 y3="0.63055"
                                 z3="-2.017918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.981515"
                                 y3="-1.135277"
                                 z3="2.224642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.491321"
                                 y3="-0.833787"
                                 z3="0.76475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.702042"
                                 y3="1.247459"
                                 z3="-0.503703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.124996"
                                 y3="0.286161"
                                 z3="0.134748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.666279"
                                 y3="-0.109122"
                                 z3="0.585573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.288533"
                                 y3="0.402998"
                                 z3="-0.599726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.467659"
                                 y3="-0.441437"
                                 z3="1.708816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.68487"
                                 y3="0.645466"
                                 z3="-0.58823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.856362"
                                 y3="-0.207653"
                                 z3="1.697733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.466701"
                                 y3="0.352986"
                                 z3="0.550299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.563414"
                                 y3="0.538818"
                                 z3="-1.899736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.626773"
                                 y3="1.875762"
                                 z3="-0.295556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0040"
                                 y3="0.795346"
                                 z3="-0.0331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.765253"
                                 y3="-1.485393"
                                 z3="0.228391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.198539"
                                 y3="-2.254571"
                                 z3="0.518803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.315632"
                                 y3="-1.848774"
                                 z3="1.257839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.690374"
                                 y3="1.8715"
                                 z3="-1.029873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.625038"
                                 y3="-0.324982"
                                 z3="-2.258618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.171926"
                                 y3="0.711167"
                                 z3="-2.542566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.660708"
                                 y3="-0.29943"
                                 z3="2.450978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.030778"
                                 y3="-1.014285"
                                 z3="2.763947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.147304"
                                 y3="-1.577305"
                                 z3="1.251544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.219617"
                                 y3="2.099304"
                                 z3="-0.993868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.965433"
                                 y3="-0.854217"
                                 z3="2.589433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.154313"
                                 y3="1.049601"
                                 z3="-1.490163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.458944"
                                 y3="-0.4546"
                                 z3="2.578299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.544907"
                                 y3="0.543165"
                                 z3="0.534118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.523772"
                                 y3="1.698831"
                                 z3="-3.481174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.612540 0.000000 10.304687 12.179450 0.000000 9.402038 10.510479 2.319964 0.000000 4.286736 4.287549 8.740053 7.351855 0.000000 8.499746 8.611210 3.805206 2.902749 5.689963 0.000000 9.599104 8.790833 4.258269 3.211460 6.425605 1.310697 0.000000 2.932468 5.137989 9.260173 8.095614 1.476163 6.560651 7.469656 0.000000 5.142370 2.934339 9.839804 8.248536 1.476445 6.605659 7.122599 2.516752 0.000000 5.086768 5.094410 7.428280 6.065653 1.407531 4.282762 5.041327 2.514886 2.518519 0.000000 6.465556 4.920035 7.259423 5.682425 2.475358 3.784661 4.200558 3.835043 2.923431 1.436140 0.000000 4.906423 6.468054 6.445164 5.413804 2.473702 3.712840 4.760321 2.918912 3.834806 1.431872 2.455507 0.000000 2.028645 6.132526 9.191152 7.973442 2.483172 6.977719 7.957363 1.541663 3.381765 3.281584 4.569516 3.422316 0.000000 6.127388 2.028769 10.557793 9.082002 2.481924 7.050246 7.441512 3.375522 1.541658 3.285469 3.432135 4.569034 4.597937 0.000000 7.434074 6.141080 6.134474 4.596332 3.754424 2.527193 2.805929 4.983522 4.321107 2.468902 1.397969 2.828054 5.608174 4.731176 0.000000 6.133125 7.434622 5.143446 4.256060 3.752110 2.407847 3.579442 4.320550 4.980517 2.462383 2.817074 1.401826 4.724919 5.606709 2.446418 0.000000 7.311698 7.319026 4.925557 3.725987 4.274373 1.419305 2.306380 5.200669 5.201109 2.866849 2.452256 2.457670 5.693901 5.697771 1.425143 1.419755 0.000000 10.774008 10.189006 3.668654 3.140788 7.807010 2.294660 1.424685 8.792336 8.538623 6.410736 5.618363 5.993035 9.208063 8.861371 4.224084 4.702027 3.591682 0.000000 10.965663 11.236024 2.396418 2.465336 8.463051 2.848422 2.534549 9.305328 9.328931 7.063651 6.467315 6.425071 9.532403 9.812092 5.122347 5.062428 4.229438 1.433317 0.000000 11.966926 10.669359 4.828925 4.466031 8.745855 3.506839 2.405290 9.813101 9.347153 7.380830 6.442474 7.103144 10.356131 9.488645 5.063268 5.871407 4.676090 1.419267 2.464654 0.000000 12.293219 12.571959 2.836112 3.561796 9.868507 4.215711 3.794420 10.692448 10.732397 8.466290 7.855245 7.796048 10.913963 11.173856 6.493387 6.415776 5.618184 2.453961 1.417278 2.817691 0.000000 13.186254 12.067348 5.056967 5.144197 10.108118 4.687518 3.715213 11.132518 10.744355 8.729477 7.832847 8.360390 11.632690 10.890257 6.446362 7.069394 5.961152 2.458266 2.847682 1.408288 2.445986 0.000000 13.334647 12.956083 4.229605 4.781124 10.614274 4.970613 4.258014 11.530747 11.376740 9.210564 8.456486 8.663067 11.885835 11.665333 7.061762 7.300813 6.355657 2.838512 2.463629 2.443244 1.411755 1.415427 0.000000 10.042733 11.138355 1.409881 1.252392 7.978095 2.835822 3.070311 8.688156 8.943400 6.628111 6.246628 5.854800 8.699737 9.634776 5.042262 4.543699 4.003209 2.570441 1.494748 3.847104 2.496396 4.330890 3.803455 0.000000 3.050102 5.850499 8.906546 7.998437 2.134579 6.306285 7.306757 1.103889 3.370566 2.708205 4.097027 2.652456 2.185272 3.942536 5.056468 3.980151 5.029046 8.572681 9.041252 9.596646 10.388901 10.872440 11.229402 8.452218 0.000000 3.084370 4.708062 10.342647 9.162306 2.111544 7.531976 8.380290 1.103972 2.567714 3.378111 4.556418 3.949347 2.172960 3.141684 5.803470 5.341968 6.152400 9.732168 10.315582 10.687354 11.703004 12.027883 12.492174 9.751182 1.770010 0.000000 4.716699 3.085286 10.628837 9.022837 2.111767 7.561701 8.132882 2.569447 1.103972 3.380123 3.952295 4.554753 3.149649 2.172981 5.341033 5.800047 6.151602 9.538108 10.263061 10.392016 11.675305 11.783613 12.373518 9.780102 3.587202 2.308062 0.000000 5.860959 3.053884 9.597381 7.821015 2.136076 6.376544 6.753593 3.373318 1.103621 2.714717 2.656437 4.099658 3.954225 2.185350 3.977761 5.053238 5.029490 8.152470 8.963491 8.933453 10.359416 10.328639 10.979421 8.596527 4.231573 3.586959 1.769340 0.000000 6.930395 4.068266 8.183997 6.473553 2.729675 4.666997 4.858713 4.201190 2.578341 2.203161 1.093837 3.456856 4.982637 2.924161 2.145098 3.910672 3.431610 6.265907 7.220528 6.942407 8.581214 8.346752 9.081725 7.087599 4.650438 4.718257 3.618245 2.063052 0.000000 4.053648 6.937513 6.849873 6.037861 2.735475 4.557126 5.700885 2.581741 4.207309 2.203211 3.459658 1.093438 2.914201 4.988177 3.921108 2.149359 3.434523 6.851245 7.144695 8.005469 8.476019 9.209202 9.415670 6.453105 2.070962 3.623780 4.723012 4.658049 4.383435 0.000000 2.553445 5.832948 9.816972 8.402306 2.807188 7.564904 8.444699 2.209689 3.247182 3.761038 4.852256 4.187941 1.100490 4.601121 5.979522 5.457856 6.258161 9.719289 10.077737 10.845120 11.473708 12.144506 12.432208 9.235941 3.113425 2.520253 2.747986 3.670460 5.063554 3.866084 0.000000 2.554708 6.786400 8.207335 7.019377 2.791246 6.267451 7.302683 2.211996 3.891764 3.111647 4.358555 2.927026 1.099698 5.176008 5.183829 4.060132 5.080569 8.479126 8.686137 9.697689 10.048889 10.926616 11.084877 7.763918 2.571424 3.108214 3.878372 4.262428 4.943906 2.414458 1.807143 0.000000 5.820115 2.553359 11.058806 9.742169 2.803490 7.612596 8.107079 3.236140 2.209640 3.760340 4.195230 4.847022 4.594803 1.100532 5.463649 5.975899 6.259569 9.513603 10.430130 10.156515 11.783537 11.542041 12.292773 10.233074 3.652934 2.736243 2.521375 3.113488 3.874736 5.064795 4.709800 5.307848 0.000000 6.780179 2.554288 10.007822 8.587615 2.790768 6.361716 6.648097 3.886300 2.211617 3.117140 2.938930 4.360556 5.176012 1.099723 4.069045 5.183966 5.086679 8.050424 9.084819 8.582826 10.410844 9.977125 10.815116 9.046205 4.250663 3.871930 3.107956 2.570432 2.430321 4.951517 5.314411 5.581773 1.807108 0.000000 8.468444 6.377309 6.336633 4.698051 4.645098 2.776827 2.517761 5.962002 4.965395 3.464776 2.172622 3.922267 6.592960 5.238997 1.094362 3.432429 2.172610 3.870693 4.949604 4.490519 6.244206 5.887986 6.644738 5.106697 6.091716 6.717017 6.001135 4.458918 2.477860 5.015131 6.870916 6.187740 6.066680 4.478920 0.000000 6.368885 8.471677 4.508798 4.084776 4.645230 2.577146 3.877387 4.968348 5.961113 3.459041 3.911656 2.175204 5.231373 6.595225 3.430683 1.094823 2.163336 4.740461 4.832828 5.977494 6.094354 7.034507 7.081026 4.191305 4.467733 6.006868 6.715508 6.089024 5.005076 2.481497 6.057667 4.466110 6.872144 6.191976 4.323652 0.000000 11.984455 10.020390 5.776212 5.181552 8.491559 3.771459 2.562787 9.640629 8.960822 7.183912 6.128274 7.089384 10.307801 8.958792 4.815864 5.980790 4.698394 2.158731 3.443213 1.094579 3.911912 2.188330 3.445540 4.717500 9.465831 10.439748 10.032904 8.538088 6.497236 8.051626 10.759221 9.747024 9.643110 7.999718 4.109856 6.251239 0.000000 12.585960 13.393287 2.525641 3.749567 10.473981 4.915296 4.689596 11.204961 11.408457 9.087037 8.587709 8.308753 11.309445 11.940693 7.266102 6.929780 6.290934 3.441167 2.166127 3.911708 1.094159 3.439787 2.178609 2.672341 10.878486 12.247949 12.306733 11.051472 9.364404 8.894710 11.884154 10.385245 12.527857 11.229121 7.106458 6.478825 5.005878 0.000000 14.101063 12.542979 6.126688 6.212229 10.873162 5.623680 4.576881 11.942252 11.429999 9.519907 8.552863 9.232095 12.518912 11.466146 7.192978 7.979691 6.829244 3.448086 3.942841 2.172876 3.440384 1.095210 2.182897 5.424368 11.686863 12.794794 12.490621 11.002880 8.982234 10.106417 13.016728 11.857390 12.121315 10.506284 6.546568 7.992872 2.525354 4.348310 0.000000 14.346523 14.032422 4.883362 5.671288 11.699771 6.040417 5.352406 12.596373 12.471387 10.294737 9.551274 9.715567 12.934507 12.750933 8.156601 8.341778 7.435094 3.933431 3.450973 3.437850 2.174826 2.183783 1.094969 4.666470 12.272488 13.563119 13.467326 12.072120 10.172284 10.438942 13.490756 12.115213 13.370586 11.890932 7.728882 8.064995 4.357709 2.507576 2.520620 0.000000 9.871622 12.265671 0.995741 2.368975 8.652280 4.241030 4.850419 9.074216 9.786557 7.411614 7.373199 6.381807 8.846316 10.626778 6.368909 5.189083 5.159672 4.452800 3.250660 5.692773 3.761521 5.991388 5.169613 1.961670 8.752763 10.172705 10.496959 9.553182 8.315190 6.682387 9.449402 7.815385 11.114772 10.170239 6.673247 4.512209 6.600408 3.362346 7.068926 5.798935 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1682519 0.0551088 0.0423752</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= 263 264 265 265 265 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15576 NPrTT= 78340 LenC2= 12646 LenP2D= 38968.</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= 276 RedAO= T EigKep= 5.02D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 262 263 263 263 263 MxSgAt= 41 MxSgA2= 41.</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">-997.729478247298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.773616915976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044138668678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.861635051556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.911981864420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.940710232753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.079075181197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.042084696924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101374464170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.102375105483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060290408559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.110967301230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008592195747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.112755727884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001788426655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.112975127993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219400108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113009105847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033977855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113020445763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011339916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113026744646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006298883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113030688506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003943860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031625371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000936865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031696046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031699724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031700106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031700117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.113031700131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-998.113031700</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.773168817083e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.007105611762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.185782004876e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250472 IEndB=      250472 NGot=   402653184 MDV=   402495805</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495805 LenY=   402419188</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.02974723e+00 3.99738311e-01 -2.11818618e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">35 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016794872 0.019667240 0.002100809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009950358 -0.023808458 -0.000604820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023022868 0.000316266 -0.021075231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030286813 -0.019021090 0.007134977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005524491 -0.000608644 0.000480568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014915286 0.016325913 -0.034032227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014866125 -0.015394859 0.033680533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003823214 0.002636048 0.011120917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004552581 -0.003938806 -0.010282145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025718265 -0.004194341 0.002038836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012401779 -0.010090259 -0.007948871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008284281 0.014694592 0.005886424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009696918 -0.005507168 -0.010599780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008970599 0.008142884 0.009468434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493715 -0.009724920 -0.007767368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003854793 0.009728675 0.003924774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018466526 0.004098748 -0.005377865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021012708 0.001795844 0.013113226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008979596 -0.004993423 -0.007185530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999381 0.009157750 0.008125403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017066669 0.003769005 -0.000010351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002119524 0.007361084 0.004454854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012660782 -0.000405623 -0.001182851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724893 0.006437465 0.006226091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020403 0.009624411 0.004987647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002407856 -0.004576568 -0.000852728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003644415 0.003643377 0.001251081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003347069 -0.009057205 -0.005440591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005043804 -0.004177923 -0.001173047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005997868 0.001991367 0.002502302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001131098 -0.003751193 -0.002948983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005615957 -0.000329378 0.001449358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789836 0.003299375 0.003168843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088956 0.002040848 -0.002157028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005118223 -0.002886178 -0.001401421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003714892 0.004074931 0.002017431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005436113 0.001737359 0.001930362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998214 -0.004848756 -0.004631600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001671072 0.005477006 0.002551403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005984634 0.000679092 -0.000314642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088661 -0.009384489 -0.002627196</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034032227</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009908553</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">-998.166950872452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167097361059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146488606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167084830870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012530189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100242147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015411278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100767460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000525313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100909844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100915146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100917109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100917382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100917394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167100917411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-998.167100917</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.756559458268e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.915462148338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141104936904e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250472 IEndB=      250472 NGot=   402653184 MDV=   402495805</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495805 LenY=   402419188</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.801769 -18.755910 -14.062383 -14.042119 -14.035420 -10.033274 -9.977831 -9.972785 -9.972679 -9.972258 -9.971908 -9.948475 -9.937250 -9.933235 -9.923991 -9.922306 -9.921888 -9.920577 -9.919986 -9.919761 -9.917780 -9.916512 -1.006654 -0.942750 -0.924904 -0.906413 -0.803829 -0.788022 -0.777683 -0.766081 -0.736346 -0.713525 -0.705040 -0.696519 -0.692176 -0.661842 -0.628431 -0.604314 -0.601135 -0.578132 -0.568331 -0.553722 -0.540070 -0.517223 -0.506180 -0.483366 -0.474438 -0.456158 -0.447927 -0.444153 -0.429878 -0.426316 -0.418900 -0.413657 -0.404091 -0.401514 -0.393077 -0.392111 -0.391426 -0.379346 -0.377314 -0.368558 -0.364960 -0.362093 -0.352633 -0.347332 -0.347054 -0.342935 -0.334548 -0.325910 -0.320580 -0.316325 -0.307741 -0.277184 -0.265761 -0.259914 -0.258544 -0.256791 -0.256566 -0.245143 -0.241063 -0.235133 -0.222842 -0.193697 -0.178884 -0.115633 -0.076628 -0.069417 -0.064257 -0.052912 -0.036792 -0.017954 -0.003429 0.016110 0.020442 0.026289 0.034063 0.034712 0.046489 0.055344 0.074747 0.077376 0.085525 0.091231 0.094086 0.100777 0.104436 0.107260 0.108725 0.115866 0.125727 0.130139 0.132237 0.136621 0.142425 0.146411 0.153729 0.157761 0.160696 0.166926 0.169504 0.173402 0.182991 0.184714 0.189776 0.203107 0.210205 0.219682 0.220025 0.226624 0.231310 0.234864 0.247187 0.254407 0.262359 0.267216 0.271948 0.275289 0.277548 0.287986 0.292820 0.296480 0.299599 0.309366 0.315781 0.317887 0.326139 0.333778 0.341593 0.345116 0.348797 0.351773 0.356030 0.360226 0.362502 0.367092 0.373070 0.377499 0.385893 0.391811 0.393935 0.396728 0.400898 0.407390 0.409505 0.411265 0.416113 0.421434 0.425254 0.427115 0.433771 0.437311 0.443051 0.445926 0.449301 0.453207 0.457540 0.463076 0.467890 0.469910 0.477853 0.488682 0.493778 0.500995 0.514829 0.522414 0.548842 0.564494 0.574653 0.586612 0.599033 0.600078 0.610298 0.615228 0.619930 0.630393 0.633240 0.652407 0.657503 0.675356 0.681507 0.691730 0.703129 0.705457 0.730651 0.759053 0.790082 0.815356 0.822597 0.842727 0.866539 0.871517 0.881629 0.885672 0.909151 0.917058 0.924663 0.929748 0.939465 0.955302 0.962187 0.979040 0.991128 1.000243 1.007560 1.011309 1.024575 1.035725 1.057025 1.073316 1.085974 1.100302 1.115822 1.122428 1.143826 1.150232 1.153071 1.156196 1.183896 1.199762 1.218798 1.281558 1.292956 1.361939 1.422454 1.442001 1.461344 1.480868 1.518327 1.553241 1.607012 1.724728 6.286350 6.450911 22.264809 22.277746 22.463883 22.474502 22.485225 22.554695 22.559572 22.563110 22.567692 22.573500 22.604721 22.617711 22.662578 22.668149 22.719664 22.765411 22.771073 31.481070 31.526580 31.582778 41.460063 41.551359</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.116220 29.116996 22.046880 22.045471 22.045514 15.957114 15.957215 15.958023 15.958058 15.957993 15.958040 15.953728 15.954150 15.953661 15.954178 15.954151 15.954317 15.954049 15.954691 15.955865 15.955853 15.954376 2.501262 2.099849 2.845092 1.794469 1.574316 1.505849 0.948055 0.921127 1.639190 1.142787 1.649923 1.565869 1.562741 1.596319 1.663027 1.339145 1.637099 1.629987 1.438004 1.525544 1.579649 1.429445 1.280048 1.369190 1.343241 1.583916 1.132077 1.016824 1.336508 1.265677 1.506915 1.445183 1.372563 2.126800 1.271143 1.227610 1.206482 1.480581 1.355613 1.420619 1.057248 1.113110 1.263505 1.344360 1.152928 1.674165 1.533464 1.756089 1.396541 1.492776 1.536555 1.376239 2.358695 0.737276 0.798216 0.726300 0.731875 1.137971 1.365082 1.450465 2.314655 1.631562 1.932617 1.801044 1.321935 1.802487 1.439132 1.382968 1.599876 1.914668 1.887362 0.425713 0.442737 0.678875 0.416109 0.411902 1.582928 0.376581 1.559730 1.110563 1.052317 1.646370 1.081881 1.491462 1.713312 1.282140 1.207054 1.051973 1.420543 1.190312 1.106336 1.437078 1.404249 1.530229 1.579484 1.269235 1.561175 1.605411 1.261415 1.529227 1.865983 1.470404 1.240197 1.346224 1.294134 1.767422 1.471788 1.797921 1.131172 1.212562 1.609490 1.554499 1.432582 1.896198 1.667830 1.482704 1.641432 1.481159 1.427658 1.537936 1.773686 1.619797 1.577944 1.800242 1.469394 1.381047 1.737373 1.673028 1.531200 1.740297 1.697748 2.066061 1.853832 2.162794 1.895847 1.822665 1.824902 1.758505 1.808981 1.831980 1.598117 1.866097 1.612811 1.713317 1.856632 2.039227 1.808986 1.975585 1.956839 1.878661 1.991668 1.993123 1.922785 1.286004 1.928856 1.607886 1.576702 1.498648 2.162262 1.976305 1.718526 1.684228 2.300845 1.653136 2.193534 2.139705 2.087711 2.381895 2.435248 2.724456 2.619374 2.482699 3.130696 2.388992 2.112727 2.448796 2.034887 2.213036 2.495577 2.211305 2.274946 2.343813 2.197608 2.330528 2.868931 2.384864 2.431444 2.577670 2.763273 2.821033 2.823153 2.837111 2.858315 2.891126 2.876494 2.871269 2.835017 2.904895 2.858150 2.818143 2.815160 2.829153 2.876023 2.795634 2.713365 3.058205 2.742798 2.755291 2.592261 2.783877 2.749830 2.723848 2.751063 2.757335 2.806837 2.893779 2.732396 2.748026 2.627122 2.688090 2.784768 2.764237 3.324191 2.883351 3.459450 3.317369 3.986013 4.258523 4.736384 5.174924 3.035756 3.074013 57.411454 57.410435 57.406233 57.405294 57.403726 57.402650 57.402817 57.387844 57.403389 57.406604 57.385052 57.391187 57.396601 57.396334 57.400551 57.382693 57.382854 80.092220 80.070857 80.041673 105.854839 105.841627</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.756559458268D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10946.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 05:16:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Br Br O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.007678 0.007940 -0.411019 -0.226520 -0.197218 -0.084895 -0.032043 -0.370029 -0.369358 0.487983 -0.372753 -0.369489 -0.724297 -0.724365 -0.391764 -0.436899 0.337382 0.229730 0.126014 -0.381327 -0.316637 -0.207448 -0.235329 0.071124 0.240854 0.244835 0.244142 0.240820 0.251250 0.249552 0.294219 0.320302 0.293463 0.325214 0.249980 0.240099 0.247726 0.270974 0.241817 0.241769 0.386524</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-10.03327 -9.97783 -9.97278 -9.97268 -9.97226 -9.97191 -9.94848 -9.93725 -9.93323 -9.92399 -9.92231 -9.92189 -9.92058 -9.91999 -9.91976 -9.91778 -9.91651 -1.00665 -0.94275 -0.92490 -0.90641 -0.80383 -0.78802 -0.77768 -0.76608 -0.73635 -0.71353 -0.70504 -0.69652 -0.69218 -0.66184 -0.62843 -0.60431 -0.60114 -0.57813 -0.56833 -0.55372 -0.54007 -0.51722 -0.50618 -0.48337 -0.47444 -0.45616 -0.44793 -0.44415 -0.42988 -0.42632 -0.41890 -0.41366 -0.40409 -0.40151 -0.39308 -0.39211 -0.39143 -0.37935 -0.37731 -0.36856 -0.36496 -0.36209 -0.35263 -0.34733 -0.34705 -0.34294 -0.33455 -0.32591 -0.32058 -0.31632 -0.30774 -0.27718 -0.26576 -0.25991 -0.25854 -0.25679 -0.25657 -0.24514 -0.24106 -0.23513 -0.22284 -0.19370 -0.17888</array>
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                           <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">23  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">24  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">1.21412 0.76907 1.21452 1.14233 1.29539 0.42456 0.36504 0.50970 0.02517 0.02202 0.02526 1.21415 0.76911 1.28206 1.07393 1.29604 0.48288 0.30575 0.51038 0.02638 0.02076 0.02521 1.13238 0.85936 0.95438 0.89584 1.23220 1.15004 1.05720 0.47639 0.38857 0.28038 1.13254 0.85914 0.97651 0.86133 1.04107 1.12477 1.20700 0.29918 0.34380 0.38968 1.15913 0.83113 0.80847 0.73792 0.94502 1.00279 1.13326 0.03767 0.12515 0.38078 1.15998 0.82993 0.90584 0.85123 0.94985 0.99871 0.88556 0.08536 0.20302 0.22045 1.15991 0.83006 0.89722 0.85114 0.93673 0.98000 0.93645 0.07782 0.22094 0.22814 1.17432 0.81420 0.73507 0.64535 0.89816 0.88395 0.85623 0.17261 0.16541 0.04939 1.17432 0.81421 0.73513 0.64535 0.93226 0.84909 0.85703 0.19427 0.14349 0.05011 1.17443 0.81408 0.76909 0.32078 0.82625 0.90640 0.82762 -0.09384 -0.09239 0.09120 1.17431 0.81406 0.74619 0.54379 0.92079 0.88466 0.83235 0.02542 0.15153 0.22918 1.17430 0.81411 0.74550 0.53282 0.92592 0.87809 0.83892 0.06860 0.12789 0.23242 1.17449 0.81412 0.73159 0.80145 0.88433 0.83238 0.86214 0.26043 0.20500 0.10661 1.17449 0.81412 0.73172 0.80092 0.92491 0.79031 0.86334 0.28798 0.17624 0.10864 1.17439 0.81399 0.75405 0.56958 0.93230 0.88875 0.78735 0.04885 0.15261 0.19137 1.17442 0.81396 0.75620 0.57689 0.92722 0.88798 0.78596 0.07743 0.17397 0.20139 1.17435 0.81404 0.76772 0.35072 0.84652 0.89942 0.85073 -0.01378 0.00170 0.13201 1.17440 0.81384 0.76887 0.37617 0.85619 0.79874 0.91818 0.03720 0.16163 0.01351 1.17432 0.81393 0.75643 0.42217 0.91527 0.81447 0.88323 -0.10624 0.17821 -0.08640 1.17439 0.81404 0.75618 0.55101 0.91979 0.77996 0.91075 0.04509 0.22402 0.17664 1.17441 0.81402 0.75676 0.55854 0.90690 0.76959 0.92784 0.03486 0.21366 0.16112 1.17442 0.81416 0.75791 0.52425 0.91751 0.77386 0.91075 0.02894 0.20568 0.10062 1.17441 0.81415 0.75627 0.52726 0.93804 0.77780 0.88849 0.15186 0.20784 -0.00175 1.17466 0.81384 0.80634 0.26803 0.78773 0.77299 0.86885 0.16442 0.09021 0.15203 0.51207 0.22819 0.51342 0.23011 0.51334 0.22988 0.51216 0.22731 0.51729 0.24693 0.51736 0.24477 0.51002 0.20358 0.51005 0.17971 0.51009 0.20404 0.51023 0.18069 0.50913 0.21342 0.51142 0.23309 0.51157 0.23474 0.51248 0.22572 0.51513 0.25040 0.51496 0.25024 0.47446 0.14976</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Br Br O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.007187 -0.006655 -0.426749 -0.235024 -0.161320 -0.089928 -0.118408 -0.394709 -0.395256 0.456391 -0.322286 -0.338566 -0.672540 -0.672675 -0.313234 -0.375403 0.176571 0.081279 0.234625 -0.351875 -0.317697 -0.208110 -0.234377 0.100907 0.259742 0.256475 0.256772 0.260531 0.235786 0.237865 0.286396 0.310235 0.285874 0.309077 0.277446 0.255488 0.253681 0.261801 0.234474 0.234804 0.375779</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">3.70416431e-01 2.56475054e-01 3.36444966e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9415 0.6519 0.8552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4292</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.1372 -165.6404 -160.2551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8969 -2.8925 -0.8960</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5404 -8.9628 -3.5776 -0.8969 -2.8925 -0.8960</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-607.1832 -7.3407 -7.1839 -132.5515 1.5630 34.9979 -216.5195 19.0362 -6.4764 66.7714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18518.3467 -1834.5679 -3068.2427 394.0254 -197.1218 495.6738 934.5770 -69.3434 898.2707 -3757.0498 -3861.2800 -836.9716 519.9952 -65.7707 135.4228</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">-998.1671009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.115E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.726E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3234805,-6.6636375,-2.659843,-0.6668601,-2.1504914,-0.6661283</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17Br2N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3704164 0.2564751 0.336445</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="6.3192333"
                        y3="2.06591465"
                        z3="-2.82588001">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031592 -0.000052874 0.000017489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027131 0.000055185 -0.000023297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017398 -0.000026214 0.000021819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019167 -0.000000977 -0.000021583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003722 -0.000029441 -0.000006550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000081909 -0.000025751 -0.000073117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000094254 -0.000088071 -0.000015233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000115 0.000030064 0.000049390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030560 0.000017015 -0.000024753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028669 -0.000025071 0.000012359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004297 0.000014168 0.000006459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000076452 0.000016392 -0.000018854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000070702 0.000040924 -0.000037062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000047631 -0.000072172 0.000025383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003232 -0.000012246 -0.000008845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000083056 0.000014284 0.000009608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000067457 0.000065286 0.000036109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000166456 0.000036157 0.000132569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000125010 0.000019550 -0.000071610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000037696 -0.000004720 0.000004831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000052388 -0.000000652 0.000030875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006952 0.000017041 -0.000025455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013384 -0.000016109 0.000011555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019771 0.000023145 -0.000008863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009718 -0.000034045 0.000000489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008473 -0.000000859 0.000004180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003750 -0.000001532 0.000002367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000025393 0.000020054 0.000004890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014391 -0.000008981 -0.000010763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010870 -0.000002244 0.000001857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012312 -0.000010553 -0.000004728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004891 -0.000014826 -0.000010654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008290 0.000018735 0.000008694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003054 0.000016504 0.000014593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006737 0.000004816 0.000005128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011392 -0.000009470 0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000009584 0.000013266 -0.000002476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000011583 -0.000000369 -0.000021713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002669 0.000006201 0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000007562 0.000000018 0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000018962 0.000008372 -0.000021279</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.85860149"
                        y3="-2.77887707"
                        z3="3.02788661"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.97614415"
                        y3="1.69433991"
                        z3="-2.5941343"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.7755909"
                        y3="-0.28328794"
                        z3="-2.42123502"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.12601176"
                        y3="-0.15941994"
                        z3="0.10904225"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.52244468"
                        y3="0.52542661"
                        z3="0.06905767"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.26576977"
                        y3="-0.31277456"
                        z3="0.74936222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.00507545"
                        y3="0.85882994"
                        z3="-0.49879888"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.78258161"
                        y3="-1.33774508"
                        z3="0.70933892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.72654212"
                        y3="-0.00921672"
                        z3="0.11718159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.881919"
                        y3="-0.97705029"
                        z3="0.75937079"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09701846"
                        y3="1.10968002"
                        z3="-0.51687478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.13503612"
                        y3="0.63054967"
                        z3="-2.01791775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98151527"
                        y3="-1.13527726"
                        z3="2.22464173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.49132099"
                        y3="-0.83378714"
                        z3="0.76475035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.70204195"
                        y3="1.24745854"
                        z3="-0.50370252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.12499561"
                        y3="0.28616084"
                        z3="0.13474836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66627895"
                        y3="-0.10912158"
                        z3="0.58557256"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28853337"
                        y3="0.4029975"
                        z3="-0.59972555"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.46765896"
                        y3="-0.44143717"
                        z3="1.7088162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.68486954"
                        y3="0.64546618"
                        z3="-0.58822997"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.85636218"
                        y3="-0.20765297"
                        z3="1.69773265"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.46670062"
                        y3="0.35298604"
                        z3="0.55029858"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.56341428"
                        y3="0.53881833"
                        z3="-1.89973574"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.62677322"
                        y3="1.87576172"
                        z3="-0.29555582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.00399955"
                        y3="0.79534575"
                        z3="-0.03310031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.76525315"
                        y3="-1.48539336"
                        z3="0.22839073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19853916"
                        y3="-2.25457052"
                        z3="0.51880299"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31563222"
                        y3="-1.84877402"
                        z3="1.25783918"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.69037355"
                        y3="1.87150007"
                        z3="-1.02987339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.62503813"
                        y3="-0.32498193"
                        z3="-2.25861774"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17192633"
                        y3="0.71116721"
                        z3="-2.54256595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.66070827"
                        y3="-0.29943019"
                        z3="2.45097753"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.03077841"
                        y3="-1.01428537"
                        z3="2.76394703"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.14730395"
                        y3="-1.57730494"
                        z3="1.25154426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2196174"
                        y3="2.09930436"
                        z3="-0.99386827"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.96543347"
                        y3="-0.85421674"
                        z3="2.58943324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.15431321"
                        y3="1.04960066"
                        z3="-1.49016251"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.45894447"
                        y3="-0.45459979"
                        z3="2.57829916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.54490656"
                        y3="0.54316513"
                        z3="0.5341176"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.52377224"
                        y3="1.6988314"
                        z3="-3.48117372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17Br2N3O2)]</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="6.31923"
                        y3="2.06591"
                        z3="-2.82588"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.8586"
                        y3="-2.77888"
                        z3="3.02789"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.97614"
                        y3="1.69434"
                        z3="-2.59413"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.77559"
                        y3="-0.28329"
                        z3="-2.42124"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.12601"
                        y3="-0.15942"
                        z3="0.10904"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.52245"
                        y3="0.52543"
                        z3="0.06906"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.26577"
                        y3="-0.31278"
                        z3="0.74936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.00507"
                        y3="0.85883"
                        z3="-0.4988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.78258"
                        y3="-1.33775"
                        z3="0.70934"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.72654"
                        y3="-0.00922"
                        z3="0.11718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.88192"
                        y3="-0.97705"
                        z3="0.75937"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09702"
                        y3="1.10968"
                        z3="-0.51688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.13504"
                        y3="0.63055"
                        z3="-2.01792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98151"
                        y3="-1.13528"
                        z3="2.22464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.49132"
                        y3="-0.83379"
                        z3="0.76475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.70204"
                        y3="1.24746"
                        z3="-0.5037"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1250"
                        y3="0.28616"
                        z3="0.13475"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66628"
                        y3="-0.10912"
                        z3="0.58557"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28853"
                        y3="0.4030"
                        z3="-0.59973"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.46766"
                        y3="-0.44144"
                        z3="1.70882"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.68487"
                        y3="0.64547"
                        z3="-0.58823"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.85636"
                        y3="-0.20765"
                        z3="1.69773"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.4667"
                        y3="0.35299"
                        z3="0.5503"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.56341"
                        y3="0.53882"
                        z3="-1.89974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.62677"
                        y3="1.87576"
                        z3="-0.29556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0040"
                        y3="0.79535"
                        z3="-0.0331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.76525"
                        y3="-1.48539"
                        z3="0.22839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19854"
                        y3="-2.25457"
                        z3="0.5188"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31563"
                        y3="-1.84877"
                        z3="1.25784"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.69037"
                        y3="1.8715"
                        z3="-1.02987"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.62504"
                        y3="-0.32498"
                        z3="-2.25862"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17193"
                        y3="0.71117"
                        z3="-2.54257"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.66071"
                        y3="-0.29943"
                        z3="2.45098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.03078"
                        y3="-1.01429"
                        z3="2.76395"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.1473"
                        y3="-1.57731"
                        z3="1.25154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.21962"
                        y3="2.0993"
                        z3="-0.99387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.96543"
                        y3="-0.85422"
                        z3="2.58943"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.15431"
                        y3="1.0496"
                        z3="-1.49016"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.45894"
                        y3="-0.4546"
                        z3="2.5783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.54491"
                        y3="0.54317"
                        z3="0.53412"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.52377"
                        y3="1.69883"
                        z3="-3.48117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0087999999998</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/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/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-3028.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=000038391-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000038391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">79 79 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="41">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000170 0.000052 0.099427 0.027021</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.492003e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1800.5341321952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">634</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="6.319233"
                                 y3="2.065915"
                                 z3="-2.82588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.858601"
                                 y3="-2.778877"
                                 z3="3.027887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.976144"
                                 y3="1.69434"
                                 z3="-2.594134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.775591"
                                 y3="-0.283288"
                                 z3="-2.421235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.126012"
                                 y3="-0.15942"
                                 z3="0.109042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.522445"
                                 y3="0.525427"
                                 z3="0.069058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.26577"
                                 y3="-0.312775"
                                 z3="0.749362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.005075"
                                 y3="0.85883"
                                 z3="-0.498799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.782582"
                                 y3="-1.337745"
                                 z3="0.709339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.726542"
                                 y3="-0.009217"
                                 z3="0.117182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.881919"
                                 y3="-0.97705"
                                 z3="0.759371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.097018"
                                 y3="1.10968"
                                 z3="-0.516875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.135036"
                                 y3="0.63055"
                                 z3="-2.017918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.981515"
                                 y3="-1.135277"
                                 z3="2.224642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.491321"
                                 y3="-0.833787"
                                 z3="0.76475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.702042"
                                 y3="1.247459"
                                 z3="-0.503703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.124996"
                                 y3="0.286161"
                                 z3="0.134748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.666279"
                                 y3="-0.109122"
                                 z3="0.585573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.288533"
                                 y3="0.402998"
                                 z3="-0.599726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.467659"
                                 y3="-0.441437"
                                 z3="1.708816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.68487"
                                 y3="0.645466"
                                 z3="-0.58823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.856362"
                                 y3="-0.207653"
                                 z3="1.697733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.466701"
                                 y3="0.352986"
                                 z3="0.550299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.563414"
                                 y3="0.538818"
                                 z3="-1.899736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.626773"
                                 y3="1.875762"
                                 z3="-0.295556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0040"
                                 y3="0.795346"
                                 z3="-0.0331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.765253"
                                 y3="-1.485393"
                                 z3="0.228391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.198539"
                                 y3="-2.254571"
                                 z3="0.518803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.315632"
                                 y3="-1.848774"
                                 z3="1.257839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.690374"
                                 y3="1.8715"
                                 z3="-1.029873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.625038"
                                 y3="-0.324982"
                                 z3="-2.258618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.171926"
                                 y3="0.711167"
                                 z3="-2.542566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.660708"
                                 y3="-0.29943"
                                 z3="2.450978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.030778"
                                 y3="-1.014285"
                                 z3="2.763947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.147304"
                                 y3="-1.577305"
                                 z3="1.251544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.219617"
                                 y3="2.099304"
                                 z3="-0.993868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.965433"
                                 y3="-0.854217"
                                 z3="2.589433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.154313"
                                 y3="1.049601"
                                 z3="-1.490163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.458944"
                                 y3="-0.4546"
                                 z3="2.578299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.544907"
                                 y3="0.543165"
                                 z3="0.534118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.523772"
                                 y3="1.698831"
                                 z3="-3.481174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.612541 0.000000 10.304686 12.179450 0.000000 9.402038 10.510479 2.319964 0.000000 4.286736 4.287549 8.740053 7.351855 0.000000 8.499746 8.611210 3.805205 2.902749 5.689963 0.000000 9.599104 8.790833 4.258269 3.211460 6.425605 1.310698 0.000000 2.932468 5.137989 9.260173 8.095613 1.476162 6.560651 7.469655 0.000000 5.142370 2.934339 9.839805 8.248536 1.476445 6.605659 7.122600 2.516752 0.000000 5.086769 5.094410 7.428280 6.065653 1.407531 4.282762 5.041327 2.514886 2.518519 0.000000 6.465556 4.920035 7.259423 5.682426 2.475359 3.784662 4.200558 3.835042 2.923431 1.436139 0.000000 4.906423 6.468054 6.445163 5.413803 2.473702 3.712840 4.760321 2.918912 3.834807 1.431873 2.455507 0.000000 2.028644 6.132527 9.191152 7.973442 2.483172 6.977720 7.957363 1.541663 3.381766 3.281585 4.569517 3.422316 0.000000 6.127389 2.028769 10.557793 9.082002 2.481924 7.050247 7.441512 3.375522 1.541658 3.285468 3.432135 4.569034 4.597937 0.000000 7.434074 6.141080 6.134474 4.596332 3.754424 2.527193 2.805930 4.983521 4.321107 2.468901 1.397969 2.828054 5.608174 4.731176 0.000000 6.133124 7.434622 5.143445 4.256060 3.752111 2.407847 3.579443 4.320550 4.980518 2.462384 2.817074 1.401825 4.724919 5.606709 2.446418 0.000000 7.311698 7.319026 4.925556 3.725986 4.274374 1.419305 2.306380 5.200669 5.201110 2.866849 2.452257 2.457670 5.693901 5.697771 1.425143 1.419755 0.000000 10.774008 10.189005 3.668655 3.140789 7.807010 2.294660 1.424685 8.792336 8.538623 6.410736 5.618363 5.993034 9.208063 8.861370 4.224084 4.702027 3.591682 0.000000 10.965663 11.236024 2.396417 2.465335 8.463051 2.848421 2.534549 9.305327 9.328932 7.063650 6.467314 6.425070 9.532403 9.812091 5.122347 5.062428 4.229438 1.433318 0.000000 11.966926 10.669359 4.828924 4.466030 8.745856 3.506839 2.405290 9.813101 9.347154 7.380829 6.442474 7.103144 10.356131 9.488645 5.063268 5.871407 4.676089 1.419267 2.464655 0.000000 12.293219 12.571959 2.836112 3.561797 9.868507 4.215711 3.794420 10.692448 10.732398 8.466290 7.855246 7.796048 10.913963 11.173856 6.493387 6.415776 5.618184 2.453961 1.417279 2.817691 0.000000 13.186254 12.067347 5.056967 5.144198 10.108118 4.687518 3.715213 11.132518 10.744355 8.729476 7.832847 8.360389 11.632690 10.890257 6.446362 7.069394 5.961152 2.458266 2.847683 1.408288 2.445986 0.000000 13.334647 12.956083 4.229606 4.781125 10.614275 4.970613 4.258014 11.530747 11.376741 9.210564 8.456486 8.663067 11.885835 11.665333 7.061762 7.300814 6.355657 2.838512 2.463630 2.443243 1.411755 1.415427 0.000000 10.042733 11.138354 1.409881 1.252392 7.978095 2.835822 3.070311 8.688155 8.943400 6.628110 6.246628 5.854800 8.699736 9.634776 5.042262 4.543698 4.003209 2.570441 1.494748 3.847104 2.496397 4.330891 3.803456 0.000000 3.050101 5.850499 8.906546 7.998437 2.134579 6.306285 7.306757 1.103889 3.370566 2.708205 4.097027 2.652456 2.185272 3.942537 5.056468 3.980151 5.029046 8.572681 9.041252 9.596646 10.388901 10.872439 11.229403 8.452217 0.000000 3.084370 4.708062 10.342648 9.162306 2.111545 7.531976 8.380291 1.103973 2.567714 3.378111 4.556419 3.949348 2.172961 3.141684 5.803470 5.341969 6.152401 9.732169 10.315582 10.687354 11.703005 12.027883 12.492174 9.751182 1.770010 0.000000 4.716699 3.085286 10.628836 9.022837 2.111767 7.561701 8.132882 2.569447 1.103972 3.380122 3.952295 4.554753 3.149650 2.172981 5.341033 5.800047 6.151602 9.538108 10.263061 10.392016 11.675305 11.783612 12.373519 9.780101 3.587202 2.308062 0.000000 5.860960 3.053884 9.597381 7.821015 2.136076 6.376544 6.753593 3.373319 1.103621 2.714717 2.656438 4.099659 3.954226 2.185351 3.977761 5.053239 5.029490 8.152470 8.963491 8.933453 10.359416 10.328639 10.979421 8.596526 4.231574 3.586960 1.769341 0.000000 6.930395 4.068266 8.183996 6.473553 2.729675 4.666998 4.858712 4.201190 2.578342 2.203160 1.093837 3.456856 4.982637 2.924161 2.145098 3.910673 3.431610 6.265907 7.220528 6.942407 8.581214 8.346752 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4.832827 5.977493 6.094354 7.034507 7.081026 4.191305 4.467733 6.006868 6.715508 6.089025 5.005076 2.481498 6.057667 4.466110 6.872144 6.191975 4.323651 0.000000 11.984454 10.020389 5.776212 5.181552 8.491558 3.771458 2.562787 9.640629 8.960821 7.183911 6.128274 7.089383 10.307801 8.958792 4.815864 5.980791 4.698393 2.158730 3.443213 1.094580 3.911912 2.188330 3.445540 4.717500 9.465831 10.439748 10.032903 8.538088 6.497235 8.051626 10.759220 9.747023 9.643109 7.999717 4.109856 6.251238 0.000000 12.585960 13.393286 2.525641 3.749567 10.473981 4.915295 4.689596 11.204960 11.408457 9.087037 8.587709 8.308752 11.309444 11.940692 7.266102 6.929780 6.290933 3.441167 2.166128 3.911708 1.094159 3.439788 2.178611 2.672341 10.878485 12.247949 12.306733 11.051472 9.364404 8.894710 11.884154 10.385244 12.527857 11.229121 7.106458 6.478825 5.005879 0.000000 14.101062 12.542978 6.126688 6.212228 10.873162 5.623679 4.576880 11.942251 11.429998 9.519906 8.552862 9.232094 12.518911 11.466146 7.192978 7.979691 6.829243 3.448085 3.942842 2.172876 3.440384 1.095210 2.182897 5.424368 11.686862 12.794794 12.490620 11.002880 8.982234 10.106417 13.016727 11.857389 12.121314 10.506283 6.546567 7.992871 2.525354 4.348310 0.000000 14.346523 14.032422 4.883363 5.671288 11.699772 6.040418 5.352406 12.596373 12.471388 10.294738 9.551274 9.715567 12.934507 12.750933 8.156602 8.341779 7.435094 3.933431 3.450974 3.437850 2.174826 2.183784 1.094969 4.666471 12.272488 13.563120 13.467326 12.072120 10.172285 10.438942 13.490756 12.115213 13.370587 11.890932 7.728882 8.064995 4.357709 2.507577 2.520620 0.000000 9.871621 12.265670 0.995741 2.368975 8.652280 4.241030 4.850419 9.074216 9.786558 7.411614 7.373199 6.381806 8.846316 10.626778 6.368909 5.189082 5.159671 4.452801 3.250659 5.692773 3.761522 5.991388 5.169614 1.961670 8.752762 10.172706 10.496959 9.553182 8.315190 6.682387 9.449401 7.815384 11.114772 10.170239 6.673247 4.512209 6.600408 3.362346 7.068926 5.798936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17Br2N3O2</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="-4.517319"
                                 y3="3.78235"
                                 z3="-0.166245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-4.55358"
                                 y3="-3.8190"
                                 z3="0.244789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.721309"
                                 y3="2.720198"
                                 z3="0.312182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.393948"
                                 y3="1.483881"
                                 z3="1.758511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.565361"
                                 y3="-0.032789"
                                 z3="-0.062889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.113227"
                                 y3="0.046147"
                                 z3="-0.413729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.779798"
                                 y3="-1.044539"
                                 z3="-0.123876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.358397"
                                 y3="1.115304"
                                 z3="-0.544585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.313908"
                                 y3="-1.172068"
                                 z3="0.50422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.160239"
                                 y3="-0.03927"
                                 z3="-0.144948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.399515"
                                 y3="-1.182792"
                                 z3="0.274759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.441297"
                                 y3="1.093531"
                                 z3="-0.64509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.452651"
                                 y3="2.206659"
                                 z3="0.540212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.549218"
                                 y3="-2.25474"
                                 z3="-0.567769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.996411"
                                 y3="-1.190614"
                                 z3="0.199638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.958398"
                                 y3="1.075923"
                                 z3="-0.720321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.702113"
                                 y3="-0.0596"
                                 z3="-0.304173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.194939"
                                 y3="-0.881437"
                                 z3="-0.146282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.886573"
                                 y3="0.33379"
                                 z3="0.168781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.936686"
                                 y3="-2.030802"
                                 z3="-0.524555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.294252"
                                 y3="0.379592"
                                 z3="0.010605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.336944"
                                 y3="-1.971557"
                                 z3="-0.66254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.0185"
                                 y3="-0.75714"
                                 z3="-0.409344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.214343"
                                 y3="1.503442"
                                 z3="0.812438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.923849"
                                 y3="1.531907"
                                 z3="-1.469886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.374041"
                                 y3="0.767658"
                                 z3="-0.802202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.287644"
                                 y3="-0.811337"
                                 z3="0.879006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.782657"
                                 y3="-1.600719"
                                 z3="1.371405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.903182"
                                 y3="-2.072556"
                                 z3="0.6635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.968546"
                                 y3="1.995111"
                                 z3="-0.968772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.993539"
                                 y3="1.863669"
                                 z3="1.43513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.469728"
                                 y3="2.614046"
                                 z3="0.81812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.181635"
                                 y3="-1.896823"
                                 z3="-1.394277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.610919"
                                 y3="-2.676075"
                                 z3="-0.95695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.570823"
                                 y3="-2.063191"
                                 z3="0.52566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.509134"
                                 y3="1.944123"
                                 z3="-1.096558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.380986"
                                 y3="-2.950288"
                                 z3="-0.733953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.817406"
                                 y3="1.313133"
                                 z3="0.238632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.893693"
                                 y3="-2.86291"
                                 z3="-0.970768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.10647"
                                 y3="-0.69992"
                                 z3="-0.518913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.299383"
                                 y3="3.463236"
                                 z3="0.823427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 Br 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1682519 0.0551088 0.0423752</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= 15576 NPrTT= 78340 LenC2= 12646 LenP2D= 38968.</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= 276 RedAO= T EigKep= 5.02D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41.</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">-997.815033631424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.882967648480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067934017056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.720251198772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162716449708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.903332621802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183081423030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.090461269951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187128648150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.143285247255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052823977303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.160963942858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017678695603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.166346607633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005382664775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.166966240085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619632452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167051042878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084802793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167067488170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016445292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167068902026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001413856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069556563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069602216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069610704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069611168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069611222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.167069611245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-998.167069611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.756561095171e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.915462156092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141104844768e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250924 IEndB=      250924 NGot=   402653184 MDV=   402495353</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495353 LenY=   402418736</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652494 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.51D+03 4.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 6.74D+02 5.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.42D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.19D-03 3.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.28D-07 4.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.57D-11 3.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 6.48D-15 6.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 606 with 126 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 327.89 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">571.350 -25.264 281.126 -15.117 -7.182 131.205</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1061.430 -79.296 523.849 -43.971 -32.501 234.772</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">PT6607S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 05:44:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.80177 -18.75591 -14.06238 -14.04213 -14.03543 -10.03328 -9.97783 -9.97279 -9.97267 -9.97226 -9.97191 -9.94847 -9.93725 -9.93323 -9.92399 -9.92231 -9.92189 -9.92058 -9.91998 -9.91976 -9.91778 -9.91651 -1.00665 -0.94275 -0.92490 -0.90641 -0.80383 -0.78802 -0.77768 -0.76608 -0.73635 -0.71352 -0.70504 -0.69652 -0.69218 -0.66184 -0.62843 -0.60431 -0.60114 -0.57813 -0.56833 -0.55372 -0.54007 -0.51722 -0.50618 -0.48337 -0.47444 -0.45616 -0.44793 -0.44415 -0.42988 -0.42632 -0.41890 -0.41366 -0.40409 -0.40151 -0.39308 -0.39211 -0.39143 -0.37935 -0.37732 -0.36856 -0.36496 -0.36209 -0.35263 -0.34733 -0.34705 -0.34294 -0.33455 -0.32591 -0.32058 -0.31633 -0.30774 -0.27718 -0.26576 -0.25991 -0.25854 -0.25679 -0.25656 -0.24515 -0.24106 -0.23513 -0.22284 -0.19370 -0.17889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.11564 -0.07663 -0.06942 -0.06426 -0.05291 -0.03680 -0.01796 -0.00343 0.01611 0.02043 0.02628 0.03405 0.03471 0.04649 0.05534 0.07475 0.07737 0.08550 0.09123 0.09408 0.10078 0.10443 0.10726 0.10872 0.11585 0.12572 0.13014 0.13223 0.13662 0.14242 0.14640 0.15373 0.15775 0.16069 0.16692 0.16950 0.17340 0.18299 0.18470 0.18977 0.20310 0.21020 0.21968 0.22001 0.22662 0.23130 0.23486 0.24718 0.25441 0.26234 0.26722 0.27196 0.27531 0.27756 0.28799 0.29283 0.29649 0.29959 0.30937 0.31580 0.31788 0.32617 0.33376 0.34159 0.34512 0.34879 0.35175 0.35601 0.36022 0.36250 0.36710 0.37307 0.37751 0.38589 0.39180 0.39393 0.39671 0.40092 0.40738 0.40951 0.41126 0.41611 0.42142 0.42525 0.42712 0.43377 0.43733 0.44306 0.44592 0.44930 0.45324 0.45753 0.46310 0.46789 0.46992 0.47785 0.48869 0.49379 0.50100 0.51483 0.52245 0.54883 0.56449 0.57467 0.58661 0.59903 0.60008 0.61028 0.61524 0.61993 0.63039 0.63323 0.65242 0.65747 0.67535 0.68149 0.69173 0.70313 0.70547 0.73060 0.75905 0.79007 0.81536 0.82262 0.84272 0.86652 0.87151 0.88165 0.88569 0.90916 0.91706 0.92465 0.92974 0.93948 0.95532 0.96219 0.97905 0.99113 1.00027 1.00755 1.01132 1.02456 1.03567 1.05702 1.07332 1.08597 1.10030 1.11582 1.12244 1.14382 1.15023 1.15307 1.15618 1.18390 1.19976 1.21880 1.28155 1.29295 1.36191 1.42243 1.44199 1.46131 1.48083 1.51831 1.55323 1.60700 1.72471 6.28638 6.45094 22.26481 22.27775 22.46388 22.47450 22.48522 22.55470 22.55957 22.56311 22.56769 22.57350 22.60472 22.61771 22.66258 22.66815 22.71966 22.76541 22.77107 31.48106 31.52658 31.58277 41.46006 41.55136</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Br Br O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.007209 -0.006649 -0.426744 -0.234970 -0.161253 -0.089894 -0.118462 -0.394558 -0.395366 0.456253 -0.322215 -0.338472 -0.672538 -0.672646 -0.313277 -0.375441 0.176556 0.081344 0.234779 -0.351949 -0.317722 -0.208094 -0.234364 0.100779 0.259690 0.256437 0.256800 0.260548 0.235787 0.237810 0.286382 0.310207 0.285872 0.309069 0.277461 0.255504 0.253691 0.261797 0.234461 0.234803 0.375788</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br O O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.007209 -0.006649 -0.050955 -0.234970 -0.161253 -0.089894 -0.118462 0.121570 0.121982 0.456253 -0.086427 -0.100662 -0.075949 -0.077704 -0.035816 -0.119936 0.176556 0.081344 0.234779 -0.098258 -0.055925 0.026367 0.000440 0.100779</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">-3.64316678e-01 -9.42126181e-02 -4.17844577e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.71350265e+02 -2.52643950e+01 2.81125635e+02 -1.51172664e+01 -7.18204959e+00 1.31205318e+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">-5.6584 -1.2423 -0.0488 -0.0006 0.0005 2.3624 13.0302 17.7294 20.5242</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">12.7768 17.6699 20.5141 23.6767 38.7659 50.9459 58.6144 70.4361 93.2572 109.1066 120.6466 127.7337 133.9892 158.0838 197.9817 202.3808 212.0147 215.4003 239.6538 277.9601 309.5381 340.9538 370.3765 381.7671 401.6574 420.9613 436.0469 471.5510 498.7619 510.5238 534.7925 544.7923 562.5373 589.3074 594.6609 602.0145 629.1240 637.3306 659.7077 684.3850 717.9190 737.2506 739.4502 769.0877 770.0211 774.3266 776.2364 811.7459 829.7449 835.7190 881.3781 899.7781 938.3431 963.9879 965.9299 968.8674 981.2728 989.8414 991.4585 992.9712 1011.1749 1027.6543 1031.9555 1034.9745 1106.6341 1108.2037 1128.0017 1145.2068 1156.8212 1172.4801 1181.2913 1195.8049 1213.4930 1226.8425 1229.5929 1251.8539 1273.5396 1275.6366 1292.8932 1301.7919 1311.7382 1343.6618 1347.1770 1357.8974 1375.1214 1380.7597 1390.3043 1426.9329 1449.0197 1453.8196 1455.6115 1460.8183 1484.2020 1499.2230 1507.9504 1557.4749 1563.4826 1600.1706 1618.7386 1641.4789 3018.2262 3023.1575 3061.5396 3061.9952 3074.1185 3079.6159 3137.0030 3147.1622 3147.8329 3149.4929 3149.8511 3151.7045 3165.2008 3168.6705 3172.3253 3175.4025 3514.1589</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">7.9881 10.0915 19.4855 10.3480 8.1291 6.6882 4.5852 4.5072 3.5031 5.0164 5.7132 3.0295 5.6059 7.4320 4.5029 5.4138 5.2369 5.8429 4.7765 4.8213 5.3085 6.0851 4.9113 4.3349 4.0523 4.2227 3.8090 4.3939 4.7775 3.7755 3.0451 4.3580 3.3431 3.4597 1.9483 3.3691 6.4297 5.4452 4.6271 3.9183 4.4783 4.5969 4.2002 1.3042 2.8353 1.3589 1.1723 1.2640 5.5968 1.7203 1.9266 3.2717 2.4837 1.4112 1.3670 1.3403 1.3677 3.1168 2.1706 1.9139 1.4698 4.8555 4.2219 2.3069 1.9023 1.6940 1.3156 1.9697 1.7944 1.1026 1.6191 1.6537 2.1042 1.1598 1.1626 2.0527 1.8667 1.3970 1.1757 2.3251 1.4277 1.3857 1.3677 4.8272 5.4343 7.8464 1.9490 2.2574 2.4296 1.1314 1.2678 2.6851 1.1125 1.7317 1.4503 6.7230 6.3345 6.5163 6.4410 8.8020 1.0602 1.0608 1.0568 1.0571 1.1042 1.1042 1.0857 1.1076 1.1069 1.0918 1.0906 1.0902 1.0946 1.0955 1.0966 1.1003 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0008 0.0019 0.0048 0.0034 0.0072 0.0102 0.0093 0.0132 0.0180 0.0352 0.0490 0.0291 0.0593 0.1094 0.1040 0.1306 0.1387 0.1597 0.1616 0.2195 0.2997 0.4168 0.3969 0.3722 0.3852 0.4409 0.4267 0.5756 0.7002 0.5798 0.5131 0.7621 0.6233 0.7079 0.4059 0.7194 1.4994 1.3031 1.1865 1.0813 1.3599 1.4721 1.3531 0.4545 0.9905 0.4800 0.4162 0.4907 2.2703 0.7079 0.8818 1.5606 1.2885 0.7726 0.7514 0.7413 0.7760 1.7992 1.2571 1.1119 0.8855 3.0212 2.6490 1.4559 1.3726 1.2258 0.9863 1.5220 1.4148 0.8930 1.3312 1.3932 1.8257 1.0285 1.0357 1.8953 1.7839 1.3393 1.1579 2.3216 1.4474 1.4740 1.4625 5.2442 6.0545 8.8137 2.2197 2.7081 3.0057 1.4089 1.5826 3.3759 1.4439 2.2932 1.9431 9.6086 9.1233 9.8307 9.9439 13.9733 5.6902 5.7121 5.8359 5.8394 6.1480 6.1699 6.2952 6.4634 6.4624 6.3810 6.3752 6.3803 6.4612 6.4806 6.5020 6.5366 7.7403</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1113 0.0068 0.3368 0.0835 1.0231 3.6774 0.8100 0.2361 0.6130 0.4057 0.2802 1.2501 1.0706 1.7704 3.1024 6.5212 3.2609 2.0753 0.9534 2.6778 0.6866 13.4325 3.5943 2.5938 7.1013 3.8454 5.0178 4.5442 26.6115 9.5898 30.2428 22.3675 6.6475 78.5999 16.2759 54.8982 13.1794 29.9446 71.6440 82.4322 16.2457 1.9846 11.6910 5.4531 17.9440 70.2353 17.6084 1.6750 6.1347 68.4389 13.5247 4.9675 42.0265 20.3089 3.4727 1.2588 0.8419 73.4449 93.4354 99.8496 6.8462 1.8069 1.3700 15.3971 47.7022 20.1996 15.9427 345.0495 101.8491 4.6395 63.3164 32.0666 34.0179 38.0398 39.1375 12.4757 3.3548 140.5727 6.5654 75.9750 11.5649 178.4127 148.7994 196.1077 1.3964 52.3011 90.0590 2.9720 4.9091 9.0917 15.0058 35.6890 26.0464 94.0311 143.2406 53.6451 24.2942 13.0641 569.5641 190.2005 21.9160 27.2015 5.4646 19.5074 6.9376 6.3321 2.7402 0.7231 24.0702 10.9797 6.3527 9.6273 10.8526 15.0321 23.6545 32.1451 28.0644</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">35 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">-0.03 -0.01 -0.07 0.01 0.02 0.09 0.04 -0.04 0.38 -0.05 -0.23 0.15 0.01 0.01 -0.03 0.01 0.03 -0.05 0.01 0.01 -0.12 0.00 0.00 -0.04 0.02 0.02 0.01 0.01 0.01 -0.04 0.02 0.01 -0.05 0.00 0.02 -0.03 -0.01 0.01 -0.05 -0.01 0.00 0.04 0.02 0.02 -0.06 0.00 0.02 -0.04 0.01 0.02 -0.05 0.01 0.01 -0.10 0.01 -0.02 0.05 0.01 0.06 -0.23 0.01 0.00 0.06 0.01 0.08 -0.22 0.01 0.05 -0.07 0.00 -0.10 0.19 0.00 -0.01 -0.04 0.01 -0.01 -0.04 0.03 0.03 0.03 0.04 0.04 0.01 0.02 0.01 -0.05 0.00 0.02 -0.03 0.00 0.01 -0.04 -0.01 0.03 -0.06 -0.03 -0.01 0.04 -0.02 -0.01 0.02 0.02 0.02 -0.07 0.00 0.03 -0.03 0.02 0.08 -0.34 0.00 -0.03 0.18 0.02 0.12 -0.32 0.01 0.06 -0.06 0.02 -0.11 0.47 0.17 0.02 0.07 -0.10 -0.01 0.06 -0.18 0.06 0.02 -0.18 0.00 -0.04 0.00 -0.07 -0.09 0.00 -0.04 -0.10 0.02 -0.02 -0.07 0.01 -0.04 -0.03 0.00 -0.05 -0.04 0.00 -0.08 -0.13 0.00 -0.08 -0.14 -0.01 -0.08 -0.15 0.11 -0.05 -0.01 -0.08 -0.06 -0.01 0.00 -0.07 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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">35 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="41">78.91834 78.91834 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">452.96875</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00296 -8.0E-4 0.00296 0.99997 0.00731 7.8E-4 -0.00731 0.99997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.00807 0.00264 0.00203</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.16825 0.05511 0.04238</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">812782.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">18.38 25.42 29.52 34.07 55.78 73.30 84.33 101.34 134.18 156.98 173.58 183.78 192.78 227.45 284.85 291.18 305.04 309.91 344.81 399.92 445.36 490.56 532.89 549.28 577.89 605.67 627.37 678.46 717.61 734.53 769.45 783.83 809.36 847.88 855.58 866.16 905.17 916.98 949.17 984.68 1032.92 1060.74 1063.90 1106.54 1107.89 1114.08 1116.83 1167.92 1193.82 1202.41 1268.10 1294.58 1350.06 1386.96 1389.76 1393.98 1411.83 1424.16 1426.49 1428.66 1454.85 1478.56 1484.75 1489.10 1592.20 1594.46 1622.94 1647.70 1664.41 1686.94 1699.61 1720.49 1745.94 1765.15 1769.11 1801.14 1832.34 1835.35 1860.18 1872.99 1887.30 1933.23 1938.28 1953.71 1978.49 1986.60 2000.34 2053.04 2084.81 2091.72 2094.30 2101.79 2135.43 2157.04 2169.60 2240.86 2249.50 2302.29 2329.00 2361.72 4342.55 4349.64 4404.87 4405.52 4422.97 4430.87 4513.44 4528.06 4529.02 4531.41 4531.93 4534.59 4554.01 4559.00 4564.26 4568.69 5056.08</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.309572</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.333044</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.333989</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.249953</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-997.857497</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-997.834025</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-997.833081</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-997.917116</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">208.988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">86.509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">176.867</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">44.221</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">37.945</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">207.211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">80.547</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">94.701</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.299</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.321</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.780</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.141</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.980</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.152</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.111</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.026</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.997</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.805</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.546</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.365</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.208</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.533</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.078</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.509</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.032</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.957</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.425</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.889</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.839</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.313</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.733</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.253</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.661</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.227</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.173</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.577</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.151</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.555</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.112</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.519</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.055</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.468</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.043</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.028</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.446</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.264819e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.422949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">63.143674</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.159613e+12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.203069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">25.796021</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.378929e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.578558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.752859</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.437847e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.641322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.594795</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000038391</scalar>
                  </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">-0.9260 -0.2395 -1.0621</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.2086 -160.9541 -164.7179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2113 -3.3239 2.4940</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4183 -3.3272 -7.0910 -3.2113 -3.3239 2.4940</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.2615 36.0731 4.6467 3.7359 -27.9270 -14.7805 -160.9784 2.0732 6.5042 25.5735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16946.0603 -4385.2643 -518.8119 -221.8518 -97.1620 163.6962 -26.3853 -4.5707 -66.1191 -3897.8283 -3406.9630 -806.8795 177.6685 27.2762 28.0221</array>
                  </list>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8,23H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,21,20,15,16,11,12,13,14,8,9,17,10,19,18,24,1,2,6,7,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:41BrBrOO1NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s10;s10;s1s8;s2s9;s11;s12;s6s15s16;s7;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
