<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.3936"
                        y3="-0.83604"
                        z3="-0.10994"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.11496"
                        y3="2.99955"
                        z3="-0.45768"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.53073"
                        y3="0.92567"
                        z3="-0.14853"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58699"
                        y3="-1.14894"
                        z3="0.18309"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.34158"
                        y3="0.70522"
                        z3="0.02553"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.05663"
                        y3="-1.24508"
                        z3="0.24563"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.07845"
                        y3="2.27978"
                        z3="-0.31353"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.73689"
                        y3="-3.17426"
                        z3="0.51185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.63766"
                        y3="0.2030"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87777"
                        y3="0.43634"
                        z3="-0.12655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90333"
                        y3="0.91965"
                        z3="-0.09426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10928"
                        y3="0.11969"
                        z3="0.05996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.84468"
                        y3="1.25652"
                        z3="-0.75171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.26533"
                        y3="-0.75575"
                        z3="0.50705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.79994"
                        y3="-1.81797"
                        z3="0.30169"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18523"
                        y3="0.87665"
                        z3="-0.74435"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.61068"
                        y3="-1.13176"
                        z3="0.50791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.55625"
                        y3="-0.31604"
                        z3="-0.11559"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.58744"
                        y3="-0.0753"
                        z3="0.16275"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4197"
                        y3="1.95456"
                        z3="-0.33871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55224"
                        y3="2.18309"
                        z3="-1.24586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.52611"
                        y3="-1.39571"
                        z3="0.99777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.42684"
                        y3="1.71022"
                        z3="-0.1282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.93223"
                        y3="1.50856"
                        z3="-1.22878"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.91075"
                        y3="-2.05956"
                        z3="0.99891"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.72935"
                        y3="-0.75023"
                        z3="-0.7028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.45178"
                        y3="0.60171"
                        z3="0.23833"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.55547"
                        y3="-0.71733"
                        z3="1.06541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5816"
                        y3="-3.72311"
                        z3="0.54957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.84881"
                        y3="-3.65144"
                        z3="0.49334"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C11H11BrN6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.06129999999985</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/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/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-16820.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=000250939.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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="30">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 13 13 14 14 16 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">18 7 9 10 20 9 15 12 19 23 12 15 11 15 29 30 11 13 14 12 16 21 17 22 18 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9095 1.2113 1.3806 1.4333 1.0522 1.3669 1.3903 1.3648 1.4766 1.0203 1.3784 1.3822 1.3888 1.3739 1.0081 1.0083 1.4568 1.4137 1.4045 1.4553 1.3934 1.0901 1.3969 1.094 1.3984 1.0918 1.3958 1.0918 1.1067 1.1005 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 9 10 9 12 12 19 12 2 15 15 29 3 3 4 3 3 13 7 7 9 5 5 6 10 10 16 10 10 17 4 4 6 13 13 18 14 14 18 1 1 16 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 20 20 15 19 23 23 15 11 29 30 30 4 11 11 13 14 14 9 12 12 6 11 11 16 21 21 17 22 22 6 8 8 18 24 24 18 25 25 16 17 17 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">127.9613 116.131 115.8347 117.1155 122.1903 120.1244 117.6575 116.7799 120.0307 120.3139 120.317 118.7536 120.031 118.1759 121.7908 115.973 123.7791 120.2109 126.888 116.7802 116.3299 117.5611 120.6445 121.7944 119.8379 120.6726 119.4887 119.6355 120.8235 119.5407 126.1779 116.6183 117.1979 119.3513 119.8764 120.7722 119.6602 119.5859 120.7538 119.2668 119.4303 121.3029 110.9699 110.1139 110.9539 109.1573 106.7037 108.8521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 20 20 9 9 20 20 15 15 9 9 19 19 23 23 12 12 12 23 23 23 15 15 12 12 2 2 29 29 30 30 3 3 4 4 3 3 14 14 3 3 13 13 7 7 9 9 10 10 21 21 10 10 22 22 13 13 24 24 14 14 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 9 9 10 10 10 10 9 9 15 15 12 12 12 12 19 19 19 19 19 19 12 12 15 15 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 11 4 11 13 14 13 14 3 11 6 8 6 11 6 11 26 27 28 26 27 28 5 11 4 8 9 12 4 6 4 6 7 12 7 12 16 21 16 21 17 22 17 22 5 6 5 6 18 24 18 24 18 25 18 25 1 17 1 17 1 16 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.6416 -178.8171 177.3795 -2.0792 157.9354 -24.279 -18.8108 158.9748 -179.4803 -0.0417 -0.234 -179.3232 -0.7565 179.2823 -178.7952 1.2435 -66.3671 172.6605 52.0817 111.7177 -9.2547 -129.8335 -178.8837 1.0771 -0.2848 178.7998 -0.0989 -179.5827 -176.2393 4.5873 -5.3447 175.4819 0.7309 -179.7833 -178.7178 0.7681 178.1891 -2.1465 0.319 179.9833 -178.1564 2.0286 -0.4601 179.725 -1.8129 178.2275 178.6477 -1.3119 -0.0029 179.8724 -179.6713 0.204 0.2851 -179.8769 -179.8976 -0.0596 179.8799 -0.1733 0.0058 179.9526 179.9782 0.0316 0.1422 -179.8045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9180 NPrTT= 47082 LenC2= 8107 LenP2D= 26331.</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= 213 RedAO= T EigKep= 6.82D-04 NBF= 213</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213</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 10 out of a maximum of 153</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="84">0.00446 0.00681 0.01222 0.01432 0.01518 0.01621 0.01732 0.01751 0.01784 0.01867 0.01897 0.01966 0.01994 0.02013 0.02033 0.02063 0.02099 0.02113 0.02132 0.02136 0.02143 0.02152 0.02173 0.05007 0.07228 0.07423 0.10140 0.13958 0.15576 0.15991 0.16000 0.16000 0.16000 0.16002 0.16010 0.16027 0.16087 0.16790 0.17973 0.21401 0.21989 0.22545 0.22912 0.23237 0.24215 0.24553 0.24990 0.25000 0.25001 0.25171 0.25402 0.25833 0.27844 0.32825 0.32950 0.33626 0.34245 0.34606 0.34669 0.34681 0.34869 0.36323 0.37167 0.39133 0.40516 0.41349 0.41616 0.43850 0.44401 0.45830 0.45885 0.46140 0.46282 0.46385 0.46818 0.47598 0.48537 0.50092 0.50257 0.50632 0.52333 0.53734 0.57992 0.93954</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.18114155D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084998 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.71234 2.51934 2.59069 2.67197 2.00710 2.57898 2.59905 2.56823 2.76868 1.93997 2.57194 2.59914 2.61011 2.58726 1.92223 1.92176 2.76414 2.69118 2.68744 2.76557 2.65987 2.07137 2.66631 2.06071 2.66705 2.06626 2.66354 2.06738 2.08897 2.08195 2.08534 2.28399 1.92166 2.07753 2.02769 2.15741 2.00208 2.12360 2.02231 2.05647 2.07613 2.08464 2.12241 2.13813 2.02445 2.12061 2.03018 2.17148 2.08152 2.23808 2.01734 2.02777 2.08609 2.06847 2.12862 2.10837 2.09036 2.08445 2.09364 2.07603 2.11352 2.23937 2.02466 2.01916 2.07798 2.09812 2.10709 2.09149 2.09111 2.10058 2.08260 2.08722 2.11336 1.94233 1.89919 1.93088 1.90483 1.87777 1.90847 -0.00115 3.14119 3.14032 -0.00053 3.14081 -0.00073 -0.00064 3.14100 -3.13937 0.00143 -0.00019 -3.14088 -0.00481 3.13666 -3.13108 0.01039 -1.16624 3.01736 0.92034 1.95900 -0.14058 -2.23760 -3.13824 0.00348 -0.00230 3.13840 0.00028 -3.14020 -3.13986 0.00252 -0.00157 3.14081 0.00014 3.14061 -3.14072 -0.00025 3.14098 -0.00040 -0.00066 3.14115 -3.14109 0.00050 0.00055 -3.14105 -0.00322 3.13824 3.13934 -0.00237 0.00014 -3.14128 3.14152 0.00010 0.00006 -3.14144 -3.14152 0.00016 -3.14063 0.00050 0.00079 -3.14127 3.14053 -0.00060 -0.00115 3.14091</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00005 0.00017 0.00003 0.00013 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00007 0.00006 -0.00003 -0.00003 0.00001 -0.00008 -0.00009 -0.00013 -0.00005 -0.00001 -0.00005 -0.00004 -0.00003 -0.00008 0.00000 -0.00013 -0.00004 -0.00011 -0.00004 0.00001 0.00000 0.00004 0.00007 -0.00001 -0.00006 0.00002 -0.00009 0.00009 0.00000 0.00000 0.00018 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00007 -0.00005 0.00007 -0.00009 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00005 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00008 -0.00001 -0.00001 0.00006 -0.00005 0.00005 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00021 0.00029 -0.00005 0.00017 0.00014 -0.00002 -0.00001 -0.00003 0.00006 -0.00005 -0.00004 0.00003 -0.00038 -0.00006 -0.00006 -0.00006 0.00003 -0.00004 -0.00008 0.00013 -0.00003 -0.00004 -0.00006 0.00001 -0.00007 -0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00016 -0.00014 0.00002 -0.00015 0.00039 -0.00024 0.00002 0.00021 0.00006 0.00005 -0.00011 -0.00008 0.00000 0.00008 -0.00005 0.00003 0.00003 0.00003 0.00010 -0.00013 -0.00008 0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00013 0.00002 -0.00003 -0.00009 -0.00008 0.00019 0.00008 -0.00023 -0.00035 -0.00163 -0.00188 -0.00118 -0.00142 -0.00019 -0.00007 0.00045 -0.00169 -0.00028 -0.00004 -0.00006 0.00018 -0.00025 -0.00033 -0.00033 -0.00047 -0.00055 -0.00055 0.00056 0.00031 -0.00058 0.00155 -0.00006 0.00016 0.00089 -0.00097 0.00068 -0.00119 0.00020 -0.00002 0.00008 -0.00013 -0.00021 -0.00024 0.00002 -0.00001 0.00026 0.00039 0.00001 0.00014 -0.00043 -0.00019 -0.00024 0.00000 -0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00006 -0.00015 -0.00019 0.00007 0.00005 0.00009 0.00007 -0.00004 -0.00001 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00003 0.00002 0.00009 0.00006 -0.00024 -0.00002 0.00000 0.00008 -0.00013 0.00021 0.00015 -0.00006 0.00024 0.00009 -0.00008 -0.00010 -0.00039 -0.00004 0.00007 -0.00024 -0.00004 -0.00002 -0.00008 0.00001 -0.00017 -0.00007 -0.00016 -0.00007 0.00000 0.00000 0.00006 0.00023 -0.00011 -0.00012 0.00000 -0.00017 -0.00005 0.00023 0.00002 0.00007 -0.00015 -0.00011 0.00026 -0.00003 0.00005 -0.00002 0.00002 0.00013 -0.00015 0.00012 -0.00032 0.00020 0.00024 -0.00011 -0.00013 0.00012 -0.00009 -0.00003 0.00007 -0.00005 -0.00002 -0.00007 -0.00010 0.00017 -0.00012 0.00010 0.00002 -0.00008 0.00007 0.00001 -0.00009 -0.00007 0.00016 -0.00009 0.00018 0.00011 -0.00012 0.00002 -0.00010 -0.00011 0.00009 0.00041 0.00061 0.00125 0.00102 0.00069 0.00045 -0.00022 -0.00044 0.00043 0.00002 0.00033 0.00027 -0.00047 -0.00052 0.00068 0.00077 0.00072 0.00153 0.00162 0.00156 0.00007 0.00012 -0.00027 0.00014 -0.00035 -0.00064 0.00013 -0.00023 0.00025 -0.00011 -0.00017 0.00012 0.00003 0.00032 -0.00006 0.00000 0.00017 0.00022 0.00005 -0.00002 -0.00019 -0.00026 0.00015 0.00010 -0.00010 -0.00016 -0.00002 -0.00004 -0.00007 -0.00010 0.00007 0.00007 0.00014 0.00014 0.00000 -0.00010 0.00002 -0.00008 -0.00002 0.00008 -0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00018 0.00030 0.00004 0.00023 -0.00010 -0.00005 0.00000 0.00004 -0.00008 0.00016 0.00011 -0.00003 -0.00013 0.00002 -0.00014 -0.00016 -0.00036 -0.00008 0.00000 -0.00011 -0.00007 -0.00006 -0.00014 0.00002 -0.00025 -0.00010 -0.00021 -0.00010 0.00002 -0.00001 0.00009 0.00020 0.00005 -0.00025 0.00002 -0.00032 0.00034 -0.00001 0.00004 0.00027 -0.00009 -0.00006 0.00015 -0.00012 0.00005 0.00006 -0.00003 0.00016 -0.00013 0.00015 -0.00022 0.00007 0.00016 -0.00009 -0.00007 0.00007 -0.00008 0.00000 0.00006 -0.00003 -0.00003 -0.00012 -0.00007 0.00019 -0.00008 0.00007 0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00008 0.00014 -0.00006 0.00031 0.00013 -0.00014 -0.00007 -0.00018 0.00008 0.00017 0.00018 0.00027 -0.00038 -0.00086 -0.00049 -0.00097 -0.00041 -0.00050 0.00089 -0.00167 0.00005 0.00024 -0.00053 -0.00035 0.00043 0.00044 0.00039 0.00105 0.00107 0.00101 0.00063 0.00044 -0.00085 0.00170 -0.00040 -0.00048 0.00102 -0.00120 0.00093 -0.00129 0.00003 0.00010 0.00011 0.00019 -0.00027 -0.00025 0.00019 0.00020 0.00031 0.00037 -0.00018 -0.00012 -0.00028 -0.00009 -0.00034 -0.00016 -0.00007 -0.00011 -0.00009 -0.00013 0.00005 0.00002 -0.00001 -0.00004 0.00007 -0.00006 0.00011 -0.00001 -0.00006 0.00007 -0.00002 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.71216 2.51964 2.59073 2.67220 2.00700 2.57894 2.59905 2.56827 2.76860 1.94013 2.57206 2.59911 2.60998 2.58729 1.92210 1.92160 2.76378 2.69110 2.68744 2.76546 2.65980 2.07131 2.66616 2.06073 2.66681 2.06616 2.66333 2.06729 2.08899 2.08195 2.08543 2.28419 1.92171 2.07728 2.02771 2.15708 2.00242 2.12358 2.02235 2.05674 2.07604 2.08458 2.12256 2.13801 2.02450 2.12067 2.03015 2.17164 2.08139 2.23823 2.01712 2.02784 2.08626 2.06838 2.12855 2.10845 2.09029 2.08445 2.09370 2.07599 2.11349 2.23925 2.02459 2.01934 2.07789 2.09819 2.10711 2.09143 2.09119 2.10057 2.08254 2.08715 2.11350 1.94227 1.89950 1.93101 1.90468 1.87770 1.90830 -0.00107 3.14136 3.14050 -0.00026 3.14043 -0.00159 -0.00113 3.14003 -3.13979 0.00093 0.00070 3.14064 -0.00476 3.13690 -3.13161 0.01004 -1.16581 3.01781 0.92073 1.96005 -0.13951 -2.23659 -3.13761 0.00392 -0.00315 3.14010 -0.00013 -3.14068 -3.13884 0.00132 -0.00064 3.13952 0.00017 3.14071 -3.14060 -0.00006 3.14072 -0.00064 -0.00047 3.14135 -3.14078 0.00087 0.00038 -3.14116 -0.00350 3.13815 3.13900 -0.00253 0.00007 -3.14139 3.14143 -0.00004 0.00012 -3.14143 -3.14153 0.00011 -3.14057 0.00044 0.00090 -3.14128 3.14047 -0.00053 -0.00118 3.14101</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">0.000181 0.000044 0.004110 0.000850</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">-6.354630e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 13 13 14 14 16 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">18 7 9 10 20 9 15 12 19 23 12 15 11 15 29 30 11 13 14 12 16 21 17 22 18 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9645 1.3332 1.3709 1.4139 1.0621 1.3647 1.3754 1.359 1.4651 1.0266 1.361 1.3754 1.3812 1.3691 1.0172 1.0169 1.4627 1.4241 1.4221 1.4635 1.4075 1.0961 1.4109 1.0905 1.4113 1.0934 1.4095 1.094 1.1054 1.1017 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 9 10 9 12 12 19 12 2 15 15 29 3 3 4 3 3 13 7 7 9 5 5 6 10 10 16 10 10 17 4 4 6 13 13 18 14 14 18 1 1 16 5 5 5 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 20 20 15 19 23 23 15 11 29 30 30 4 11 11 13 14 14 9 12 12 6 11 11 16 21 21 17 22 22 6 8 8 18 24 24 18 25 25 16 17 17 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">130.863 110.103 119.0339 116.1779 123.6104 114.7106 121.6731 115.87 117.8268 118.9534 119.4413 121.605 122.5057 115.9925 121.5018 116.3207 124.4169 119.2623 128.2323 115.5849 116.1827 119.5244 118.5146 121.961 120.8009 119.7689 119.4301 119.9567 118.9476 121.0956 128.3063 116.0044 115.6893 119.0593 120.2132 120.7274 119.8338 119.8119 120.3542 119.3241 119.5891 121.0868 111.2875 108.8156 110.6315 109.1385 107.5881 109.3475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 20 20 9 9 20 20 15 15 9 9 19 19 23 23 12 12 12 23 23 23 15 15 12 12 2 2 29 29 30 30 3 3 4 4 3 3 14 14 3 3 13 13 7 7 9 9 10 10 21 21 10 10 22 22 13 13 24 24 14 14 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 9 9 10 10 10 10 9 9 15 15 12 12 12 12 19 19 19 19 19 19 12 12 15 15 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 11 4 11 13 14 13 14 3 11 6 8 6 11 6 11 26 27 28 26 27 28 5 11 4 8 9 12 4 6 4 6 7 12 7 12 16 21 16 21 17 22 17 22 5 6 5 6 18 24 18 24 18 25 18 25 1 17 1 17 1 16 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.0656 179.977 179.9269 -0.0305 179.9551 -0.042 -0.0369 179.966 -179.8728 0.0822 -0.0107 180.041 -0.2756 179.7173 -179.3977 0.5952 -66.8207 172.8822 52.7318 112.2423 -8.0548 -128.2052 -179.8079 0.1995 -0.1315 179.817 0.016 -179.9201 -179.9008 0.1442 -0.0899 179.9551 0.0079 179.9437 -179.9499 -0.0141 179.965 -0.0227 -0.0378 179.9745 -179.9712 0.0284 0.0318 -179.9686 -0.1847 179.808 179.8712 -0.1361 0.008 -179.9821 179.9957 0.0056 0.0037 -179.9914 -179.9959 0.009 -179.945 0.0284 0.045 -179.9816 179.939 -0.0344 -0.0659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.3936"
                                 y3="-0.836036"
                                 z3="-0.109944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.114963"
                                 y3="2.999553"
                                 z3="-0.457676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.530734"
                                 y3="0.92567"
                                 z3="-0.14853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.586993"
                                 y3="-1.148941"
                                 z3="0.183094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.341576"
                                 y3="0.705219"
                                 z3="0.025528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.056633"
                                 y3="-1.245084"
                                 z3="0.245626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.078448"
                                 y3="2.279781"
                                 z3="-0.313526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.736885"
                                 y3="-3.174255"
                                 z3="0.51185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.637662"
                                 y3="0.203001"
                                 z3="-0.011996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.87777"
                                 y3="0.436338"
                                 z3="-0.126553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.903328"
                                 y3="0.919647"
                                 z3="-0.094255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.109283"
                                 y3="0.119693"
                                 z3="0.059958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.844684"
                                 y3="1.256518"
                                 z3="-0.751711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.26533"
                                 y3="-0.755753"
                                 z3="0.507053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.79994"
                                 y3="-1.817965"
                                 z3="0.301688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.185234"
                                 y3="0.876648"
                                 z3="-0.744351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.610684"
                                 y3="-1.131761"
                                 z3="0.507905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.556248"
                                 y3="-0.316037"
                                 z3="-0.115591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.587443"
                                 y3="-0.075298"
                                 z3="0.162752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.419703"
                                 y3="1.95456"
                                 z3="-0.338706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.552236"
                                 y3="2.183093"
                                 z3="-1.24586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.526113"
                                 y3="-1.39571"
                                 z3="0.997767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.426844"
                                 y3="1.71022"
                                 z3="-0.128199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.932229"
                                 y3="1.508559"
                                 z3="-1.228784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.910753"
                                 y3="-2.059558"
                                 z3="0.998906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.729355"
                                 y3="-0.75023"
                                 z3="-0.702798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.45178"
                                 y3="0.601707"
                                 z3="0.238334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.555474"
                                 y3="-0.717328"
                                 z3="1.065407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.581603"
                                 y3="-3.723109"
                                 z3="0.549569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.848808"
                                 y3="-3.651441"
                                 z3="0.493344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11BrN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.06129999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8039822 0.1032740 0.0919540</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  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="213">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="213">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="213">1.21244 0.78917 0.97315 1.33854 1.36126 0.19235 0.51142 0.54779 0.00898 0.02579 0.02313 1.13249 0.85911 0.97142 0.91490 1.13629 1.23476 1.00338 0.26623 0.39068 0.37128 1.15914 0.83108 0.82022 0.78358 0.95381 1.02754 1.13115 0.10712 0.20760 0.45775 1.15962 0.83045 0.87157 0.74341 1.06334 0.95071 0.95032 0.21944 0.03234 0.33715 1.15909 0.83121 0.82063 0.71968 0.94621 1.00463 1.16852 0.08897 0.16727 0.44617 1.15964 0.83045 0.87349 0.74104 1.04712 0.96071 0.95040 0.17298 0.05323 0.33689 1.15994 0.82997 0.92191 0.73579 1.11883 0.94775 0.78272 0.15510 0.10861 0.22523 1.15907 0.83133 0.82657 0.71967 1.01271 0.96232 1.18260 0.16875 0.18487 0.51678 1.17442 0.81406 0.77581 0.26613 0.88745 0.88019 0.77678 0.03010 -0.02412 0.17408 1.17438 0.81410 0.76554 0.31275 0.81923 0.91397 0.84621 -0.07817 -0.09973 0.07260 1.17415 0.81398 0.74467 0.40114 0.88898 0.85170 0.90903 0.05776 0.07449 0.26973 1.17444 0.81405 0.77858 0.28828 0.88965 0.88529 0.76071 0.01298 -0.01289 0.18213 1.17433 0.81407 0.75104 0.54737 0.91672 0.90134 0.81898 0.09319 0.20725 0.21813 1.17434 0.81403 0.75662 0.52147 0.93846 0.88824 0.80719 0.04961 0.13531 0.21616 1.17449 0.81431 0.78633 0.23774 0.88123 0.86040 0.76550 0.30000 0.00773 0.18214 1.17436 0.81408 0.75572 0.50042 0.93292 0.88196 0.81520 0.03451 0.05773 0.18285 1.17436 0.81404 0.75456 0.51934 0.91345 0.90262 0.81350 -0.07347 0.17154 0.18526 1.17445 0.81401 0.74702 0.66072 0.78654 0.91064 0.86701 -0.03587 0.10395 0.22403 1.17426 0.81443 0.73479 0.68786 0.80706 0.91187 0.96306 0.12012 0.16615 0.23026 0.45913 0.18780 0.51587 0.23180 0.50527 0.19824 0.48345 0.17281 0.51359 0.23533 0.51409 0.23841 0.50863 0.24580 0.51269 0.27153 0.50628 0.23992 0.49243 0.17359 0.49245 0.17450</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8081 -3.3283 0.4200</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0750</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.5092 -111.6496 -121.3639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0654 -2.1585 -4.2836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9984 2.8580 -6.8564 8.0654 -2.1585 -4.2836</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-375.7786 -79.4235 6.2564 -54.9492 37.2127 -2.1372 -55.8329 12.4091 16.3967 -15.4621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8989.5010 -1401.1528 -246.4234 156.2630 79.3435 368.9564 107.5763 136.3695 141.9936 -1730.0494 -1644.8842 -300.7162 -15.6661 16.5539 74.2619</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="6.547496"
                                 y3="-0.612066"
                                 z3="-0.089714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.973656"
                                 y3="2.868286"
                                 z3="-0.71913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.509346"
                                 y3="0.776633"
                                 z3="-0.245141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.630125"
                                 y3="-1.262423"
                                 z3="0.299542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.314169"
                                 y3="0.688296"
                                 z3="-0.064727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.104386"
                                 y3="-1.276834"
                                 z3="0.379227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.065215"
                                 y3="2.134852"
                                 z3="-0.500192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.844556"
                                 y3="-3.180024"
                                 z3="0.814583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.640558"
                                 y3="0.062013"
                                 z3="-0.029508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.866543"
                                 y3="0.383794"
                                 z3="-0.190914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.892906"
                                 y3="0.80388"
                                 z3="-0.173743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.12311"
                                 y3="0.04469"
                                 z3="0.054288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.828375"
                                 y3="1.394726"
                                 z3="-0.475496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.311136"
                                 y3="-0.929916"
                                 z3="0.123669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.859192"
                                 y3="-1.851556"
                                 z3="0.483751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.20596"
                                 y3="1.107229"
                                 z3="-0.447561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.691952"
                                 y3="-1.218605"
                                 z3="0.151674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.626632"
                                 y3="-0.202608"
                                 z3="-0.132515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.611436"
                                 y3="0.036639"
                                 z3="0.132828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.273379"
                                 y3="1.783084"
                                 z3="-0.488985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.494902"
                                 y3="2.410007"
                                 z3="-0.719383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.570217"
                                 y3="-1.700169"
                                 z3="0.340224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.242486"
                                 y3="1.679682"
                                 z3="-0.321438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.936153"
                                 y3="1.890859"
                                 z3="-0.667358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.031337"
                                 y3="-2.230062"
                                 z3="0.393826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.807062"
                                 y3="-0.714765"
                                 z3="-0.654007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.402145"
                                 y3="0.803309"
                                 z3="0.104728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.641089"
                                 y3="-0.483654"
                                 z3="1.105536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.728966"
                                 y3="-3.661099"
                                 z3="0.959797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.954069"
                                 y3="-3.662497"
                                 z3="0.906439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11BrN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.06129999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.311242 0.000000 6.197733 2.607484 0.000000 7.217530 4.268309 2.398505 0.000000 10.939256 4.042230 4.827696 4.184516 0.000000 9.686106 4.788363 4.203050 2.475586 2.349980 0.000000 9.049467 1.333177 2.922016 3.773664 2.709234 3.673263 0.000000 8.822625 6.300221 4.724300 2.327510 4.672908 2.323540 5.479528 0.000000 7.219843 2.908900 1.370934 1.364740 3.726779 2.833730 2.558877 3.559902 0.000000 4.786784 3.810307 1.413947 3.030500 6.189494 5.271896 4.315157 5.242526 2.532815 0.000000 8.558759 2.324702 2.403468 2.467433 2.426470 2.470391 1.381212 4.104950 1.462719 3.782886 0.000000 9.693951 3.631945 3.717545 2.825538 1.359049 1.361015 2.407357 3.551270 2.484026 5.007170 1.463478 0.000000 4.243572 4.084871 2.411015 4.429712 7.189138 6.562426 4.949305 6.665502 3.742796 1.424111 4.767667 6.125638 0.000000 4.253623 5.091807 2.508939 2.965217 6.822665 5.432637 5.379076 4.775995 3.117673 1.422132 4.557244 5.521385 2.455707 0.000000 8.516901 4.950556 3.612290 1.375360 3.574715 1.375406 4.111209 1.369120 2.325994 4.396938 2.735832 2.318981 5.782022 4.286107 0.000000 2.926913 5.477544 3.716883 5.437015 8.539008 7.733595 6.355031 7.522120 4.975538 2.462133 6.112542 7.422675 1.407542 2.840180 6.812328 0.000000 2.929214 6.263295 3.777223 4.324828 8.232926 6.800396 6.694444 5.910967 4.521444 2.452991 5.948696 6.931844 2.822872 1.410949 5.596972 2.456175 0.000000 1.964487 6.413870 4.233632 5.379905 8.985333 7.822051 7.097867 7.185978 5.274839 2.822298 6.596900 7.755936 2.429576 2.440518 6.720470 1.411344 1.409483 0.000000 12.178258 5.500278 6.176928 5.150613 1.465124 2.840990 4.168801 5.000109 4.973593 7.493030 3.809214 2.489579 8.569998 7.981320 4.215183 9.892638 9.387706 10.244300 0.000000 6.727608 1.669049 1.062112 3.273103 4.735414 4.639632 2.364929 5.551340 2.002120 2.141268 2.398126 3.853997 2.584378 3.447922 4.324891 3.990450 4.594259 4.798005 6.169908 0.000000 5.094402 3.498701 2.614430 4.928564 7.053815 6.793509 4.573666 7.241021 3.977450 2.186242 4.704277 6.144538 1.096121 3.449579 6.210200 2.167680 3.918992 3.422637 8.489514 2.319758 0.000000 5.112936 5.335194 2.757290 2.243833 6.363548 4.693895 5.350706 3.751755 2.851231 2.170902 4.304376 5.015337 3.439002 1.090480 3.435748 3.930551 2.183852 3.436254 7.391594 3.808205 4.344117 0.000000 11.033110 3.500884 4.837482 4.700080 1.026589 3.244563 2.231511 5.536908 3.959288 6.246327 2.511845 2.016773 7.078277 7.068103 4.335673 8.468757 8.460449 9.068625 2.186315 4.520155 6.788529 6.756383 0.000000 3.032281 5.990316 4.584362 6.470049 9.347608 8.705164 7.007612 8.595814 5.903493 3.452644 6.932620 8.299447 2.173864 3.933600 7.842667 1.093420 3.447842 2.182765 10.739184 4.667429 2.496383 5.023965 9.187582 0.000000 3.030310 7.230613 4.674710 4.761769 8.852940 7.199125 7.551138 5.967041 5.221056 3.443907 6.680089 7.515044 3.916877 2.173121 5.903362 3.446148 1.094013 2.177609 9.909042 5.568387 5.012994 2.518088 9.178989 4.350493 0.000000 12.367865 6.017002 6.502958 5.292434 2.131798 2.947533 4.705890 4.892413 5.261763 7.765662 4.225820 2.877856 8.891152 8.158199 4.262918 10.179533 9.546425 10.459265 1.105436 6.575579 8.870799 7.508913 2.879563 11.054688 10.009404 0.000000 13.028212 5.866121 6.920393 6.133630 2.097997 3.908652 4.576888 6.094461 5.810631 8.284600 4.517830 3.366025 9.267629 8.884014 5.275452 10.626819 10.294714 11.077097 1.101723 6.773114 9.078441 8.359511 2.369341 11.416474 10.869336 1.798431 0.000000 12.247723 6.029083 6.421878 5.134771 2.122192 2.755272 4.714002 4.665697 5.156684 7.667972 4.164514 2.779297 8.818152 8.025030 4.069462 10.094919 9.410402 10.345910 1.103514 6.531580 8.825982 7.353132 2.944889 10.984512 9.854557 1.782400 1.799193 0.000000 9.820938 6.966546 5.624234 3.254952 4.741281 2.482482 6.013749 1.017202 4.381978 6.229285 4.681874 3.835122 7.648887 5.793194 2.063388 8.532925 6.917154 8.201166 4.760859 6.383742 8.183322 4.765721 5.697038 9.603432 6.933245 4.556305 5.844170 4.312523 0.000000 8.159101 6.730080 4.813897 2.496722 5.582368 3.254721 6.068156 1.016950 3.853085 5.052970 4.690068 4.378828 6.464683 4.329121 2.068193 7.156081 5.303563 6.647893 5.997763 5.753971 7.170356 3.247053 6.392202 8.246897 5.212380 5.888604 7.089972 5.666820 1.775700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8161276 0.1007356 0.0897188</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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9180 NPrTT= 47082 LenC2= 8085 LenP2D= 26261.</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= 213 RedAO= T EigKep= 6.63D-04 NBF= 213</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</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">-841.520998822798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.614843964971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093845142173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.700575939035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085731974064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.376764575880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.323811363155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.483293848956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.106529273076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.756407451213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273113602257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.789604552984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033197101771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794260488182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004655935198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794797799164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000537310983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794838009443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040210278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794842513188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004503745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843439037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000925849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843547165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843549503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843549995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843550102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.794843550064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-841.794843550</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.294756454008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.574816731182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594996626032e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=264783574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157273 IEndB=      157273 NGot=   402653184 MDV=   142769676</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   142769676 LenY=   142723866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22791 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.49822014e+00 -1.30944735e+00 1.65235454e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019789640 -0.005554824 -0.000026312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.107458219 0.080453895 -0.016262158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009801428 0.001001520 -0.001438126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007273082 -0.008013246 0.002340744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010944513 -0.007090439 0.001672184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003773245 0.000436347 0.000529261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.112237092 -0.066928683 0.014300097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301516 0.008053945 -0.003317392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246772 -0.000902240 0.000300989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019254142 0.010183260 -0.002282314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003278707 -0.011834536 0.001718276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751176 -0.006688084 0.000853585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347568 0.001563996 0.000580860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006705309 -0.009751781 0.007387918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549574 0.018017187 -0.001723476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007806145 0.007324762 -0.004866259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001742047 -0.007581780 0.003976123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430183 0.000625813 -0.000479645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649702 -0.005597883 0.001366087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009258636 -0.010963198 0.001805736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090574 0.002896514 -0.001542473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338145 0.003567843 -0.003187008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009850450 0.002369379 -0.000621740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430287 0.000281237 -0.000431962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174381 -0.000898689 0.000727725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143619 0.000782525 0.000227756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056776 0.002752156 -0.000609926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065879 0.002315820 -0.002012359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009478582 -0.000774319 0.000880089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009195788 -0.000046496 0.000133722</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.112237092</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020687985</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">-841.816089118227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125553939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036435712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816123196062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002357877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125829249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002633187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125886884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125938906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125940838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125940919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125940942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816125940949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-841.816125941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.291095168926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.565077199415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590257720637e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=264783574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157273 IEndB=      157273 NGot=   402653184 MDV=   142769676</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   142769676 LenY=   142723866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22791 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="213">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="213">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.291095168926D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2742.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 23:55:38 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.015990 -0.280546 -0.478991 -0.158357 -0.352401 -0.125949 0.014162 -0.564670 0.245115 0.459122 -0.185619 0.226783 -0.442413 -0.301425 -0.009865 -0.149748 -0.175197 -0.252509 -0.609866 0.353068 0.252327 0.296488 0.343741 0.251076 0.247509 0.245572 0.215773 0.253793 0.333979 0.333058</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="213">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="213">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="213">1.21395 0.78399 0.95039 1.35276 1.35630 0.19284 0.52702 0.55749 0.00844 0.02876 0.02210 1.13269 0.85899 0.97825 0.94947 1.05285 1.20449 1.03966 0.26732 0.43371 0.41876 1.15914 0.83103 0.82361 0.77993 0.96170 1.05669 1.09979 0.08526 0.22176 0.42742 1.15961 0.83044 0.87242 0.73916 1.05507 0.96439 0.95289 0.19881 0.05484 0.31761 1.15909 0.83120 0.82148 0.72056 0.95135 1.01692 1.15468 0.07793 0.18886 0.42942 1.15962 0.83045 0.87469 0.73282 1.04856 0.96660 0.95384 0.16992 0.05279 0.32045 1.16014 0.82985 0.92336 0.80053 1.05480 0.93230 0.78760 0.16799 0.12107 0.24592 1.15909 0.83131 0.82717 0.72543 1.00962 0.97338 1.16674 0.17896 0.19927 0.49611 1.17440 0.81404 0.77570 0.25403 0.88729 0.87951 0.78608 0.03197 -0.02576 0.16437 1.17438 0.81411 0.76470 0.32291 0.82212 0.93758 0.81653 -0.07029 -0.17705 0.17636 1.17417 0.81399 0.74687 0.41147 0.89554 0.85540 0.88999 0.07342 0.05089 0.25399 1.17442 0.81403 0.78009 0.27247 0.89384 0.88494 0.76807 0.02399 -0.00749 0.17455 1.17436 0.81408 0.75088 0.56166 0.91174 0.92253 0.78677 0.08837 0.17698 0.24242 1.17436 0.81404 0.75531 0.54119 0.93623 0.91554 0.77075 0.04036 0.13500 0.23084 1.17446 0.81425 0.78803 0.22525 0.88974 0.86125 0.77124 0.29534 0.01024 0.17430 1.17439 0.81410 0.75621 0.51549 0.92848 0.90915 0.77761 0.01639 0.04393 0.21361 1.17439 0.81406 0.75466 0.53455 0.90947 0.92953 0.77528 -0.07899 0.13383 0.22162 1.17453 0.81402 0.74797 0.66820 0.76022 0.93015 0.83349 -0.01250 0.06176 0.25913 1.17424 0.81443 0.73532 0.68962 0.79507 0.93033 0.96382 0.10934 0.17572 0.22301 0.45110 0.20088 0.51294 0.23472 0.50557 0.18411 0.47819 0.16696 0.51208 0.23663 0.51247 0.24225 0.50892 0.24491 0.51174 0.26833 0.50822 0.23909 0.48710 0.17408 0.48781 0.17749</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.005966 -0.336182 -0.446326 -0.145225 -0.351477 -0.109740 -0.023566 -0.567083 0.258381 0.418664 -0.165735 0.221080 -0.429775 -0.313624 -0.004117 -0.149367 -0.168407 -0.236973 -0.610906 0.348021 0.252336 0.310322 0.354854 0.251283 0.245283 0.246168 0.219933 0.252691 0.338820 0.334703</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.70615172e+00 -1.51545803e+00 4.29506306e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3366 -3.8519 1.0917</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9021</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.0196 -111.6400 -123.4064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1813 -2.3612 -3.3008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0024 3.3820 -8.3844 8.1813 -2.3612 -3.3008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-394.7678 -76.8764 12.1486 -51.5271 36.4588 3.2064 -68.2025 5.3956 30.8011 -5.6418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9282.4921 -1373.9067 -241.3709 69.6051 125.3533 270.4544 113.2298 139.8507 178.9073 -1734.3185 -1714.5226 -297.2826 4.5303 -5.3142 47.4169</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">-841.8161259</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.769E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.813E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7191704,2.5144034,-6.2335737,6.0825776,-1.7555231,-2.4540468</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11Br1N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7061517 -1.515458 0.4295063</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="6.54749613"
                        y3="-0.61206572"
                        z3="-0.08971354">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044911 0.000013302 0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000096269 0.000153834 -0.000027722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000100287 0.000028768 0.000016518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007257 0.000010580 -0.000104263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029152 0.000002971 -0.000033617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000054754 -0.000062966 -0.000077271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000087411 -0.000187559 0.000031585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000038057 -0.000141517 -0.000061941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000198606 0.000067715 -0.000033002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000093654 -0.000001894 -0.000038331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000087948 -0.000078171 0.000024146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014983 0.000015355 -0.000058780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023486 -0.000042125 0.000015933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000128889 0.000029162 0.000003721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050771 0.000051642 0.000328452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000050872 -0.000051809 0.000017651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022479 0.000027567 -0.000006045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000119464 0.000042222 -0.000010156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000090422 0.000054664 -0.000015290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035749 -0.000034011 0.000012862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000047 -0.000022839 0.000012032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001773 -0.000002628 0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000039405 0.000080073 0.000018820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000025130 -0.000030064 0.000006080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004453 0.000041893 -0.000010771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004031 -0.000012181 -0.000003838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000028947 -0.000037454 0.000003772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000029986 -0.000015802 0.000033071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000059983 0.000048569 -0.000021296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000068860 0.000052703 -0.000024852</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.97365577"
                        y3="2.86828555"
                        z3="-0.71913011"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.50934649"
                        y3="0.77663325"
                        z3="-0.24514147"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.63012533"
                        y3="-1.26242325"
                        z3="0.29954167"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.31416861"
                        y3="0.68829596"
                        z3="-0.06472666"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.10438638"
                        y3="-1.27683421"
                        z3="0.37922679"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.06521507"
                        y3="2.13485245"
                        z3="-0.50019184"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.84455631"
                        y3="-3.18002371"
                        z3="0.81458251"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64055813"
                        y3="0.06201313"
                        z3="-0.02950821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.86654294"
                        y3="0.38379389"
                        z3="-0.19091381"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89290629"
                        y3="0.80388023"
                        z3="-0.1737429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12310971"
                        y3="0.04468952"
                        z3="0.05428806"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82837486"
                        y3="1.3947259"
                        z3="-0.47549609"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31113603"
                        y3="-0.92991592"
                        z3="0.12366911"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.85919171"
                        y3="-1.85155618"
                        z3="0.48375101"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.20595983"
                        y3="1.10722941"
                        z3="-0.44756069"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.69195165"
                        y3="-1.21860523"
                        z3="0.15167432"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.62663179"
                        y3="-0.20260778"
                        z3="-0.13251454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.61143622"
                        y3="0.03663908"
                        z3="0.13282839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27337888"
                        y3="1.78308361"
                        z3="-0.48898505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4949015"
                        y3="2.41000717"
                        z3="-0.71938312"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.57021738"
                        y3="-1.70016895"
                        z3="0.34022372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.24248586"
                        y3="1.67968224"
                        z3="-0.32143764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.93615285"
                        y3="1.89085865"
                        z3="-0.66735771"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.03133663"
                        y3="-2.23006191"
                        z3="0.3938261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.8070621"
                        y3="-0.71476531"
                        z3="-0.65400722"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.40214546"
                        y3="0.80330896"
                        z3="0.1047282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.64108938"
                        y3="-0.48365396"
                        z3="1.10553583"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.72896603"
                        y3="-3.66109874"
                        z3="0.95979666"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.95406861"
                        y3="-3.66249712"
                        z3="0.90643924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.06129999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11BrN6O)]</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="6.5475"
                        y3="-0.61207"
                        z3="-0.08971"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.97366"
                        y3="2.86829"
                        z3="-0.71913"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.50935"
                        y3="0.77663"
                        z3="-0.24514"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.63013"
                        y3="-1.26242"
                        z3="0.29954"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.31417"
                        y3="0.6883"
                        z3="-0.06473"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.10439"
                        y3="-1.27683"
                        z3="0.37923"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.06522"
                        y3="2.13485"
                        z3="-0.50019"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.84456"
                        y3="-3.18002"
                        z3="0.81458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64056"
                        y3="0.06201"
                        z3="-0.02951"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.86654"
                        y3="0.38379"
                        z3="-0.19091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89291"
                        y3="0.80388"
                        z3="-0.17374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12311"
                        y3="0.04469"
                        z3="0.05429"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82838"
                        y3="1.39473"
                        z3="-0.4755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31114"
                        y3="-0.92992"
                        z3="0.12367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.85919"
                        y3="-1.85156"
                        z3="0.48375"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.20596"
                        y3="1.10723"
                        z3="-0.44756"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.69195"
                        y3="-1.21861"
                        z3="0.15167"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.62663"
                        y3="-0.20261"
                        z3="-0.13252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.61144"
                        y3="0.03664"
                        z3="0.13283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27338"
                        y3="1.78308"
                        z3="-0.48899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4949"
                        y3="2.41001"
                        z3="-0.71938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.57022"
                        y3="-1.70017"
                        z3="0.34022"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.24249"
                        y3="1.67968"
                        z3="-0.32144"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.93615"
                        y3="1.89086"
                        z3="-0.66736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.03134"
                        y3="-2.23006"
                        z3="0.39383"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.80706"
                        y3="-0.71477"
                        z3="-0.65401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.40214"
                        y3="0.80331"
                        z3="0.10473"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.64109"
                        y3="-0.48365"
                        z3="1.10554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.72897"
                        y3="-3.6611"
                        z3="0.9598"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.95407"
                        y3="-3.6625"
                        z3="0.90644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C11H11BrN6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.06129999999985</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/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/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-17459.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=000250939-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">000250939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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="30">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000342 0.000077 0.160814 0.031605</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.762948e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1303.8938337072</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">213</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">495</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">213</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="6.547496"
                                 y3="-0.612066"
                                 z3="-0.089714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.973656"
                                 y3="2.868286"
                                 z3="-0.71913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.509346"
                                 y3="0.776633"
                                 z3="-0.245141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.630125"
                                 y3="-1.262423"
                                 z3="0.299542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.314169"
                                 y3="0.688296"
                                 z3="-0.064727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.104386"
                                 y3="-1.276834"
                                 z3="0.379227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.065215"
                                 y3="2.134852"
                                 z3="-0.500192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.844556"
                                 y3="-3.180024"
                                 z3="0.814583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.640558"
                                 y3="0.062013"
                                 z3="-0.029508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.866543"
                                 y3="0.383794"
                                 z3="-0.190914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.892906"
                                 y3="0.80388"
                                 z3="-0.173743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.12311"
                                 y3="0.04469"
                                 z3="0.054288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.828375"
                                 y3="1.394726"
                                 z3="-0.475496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.311136"
                                 y3="-0.929916"
                                 z3="0.123669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.859192"
                                 y3="-1.851556"
                                 z3="0.483751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.20596"
                                 y3="1.107229"
                                 z3="-0.447561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.691952"
                                 y3="-1.218605"
                                 z3="0.151674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.626632"
                                 y3="-0.202608"
                                 z3="-0.132515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.611436"
                                 y3="0.036639"
                                 z3="0.132828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.273379"
                                 y3="1.783084"
                                 z3="-0.488985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.494902"
                                 y3="2.410007"
                                 z3="-0.719383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.570217"
                                 y3="-1.700169"
                                 z3="0.340224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.242486"
                                 y3="1.679682"
                                 z3="-0.321438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.936153"
                                 y3="1.890859"
                                 z3="-0.667358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.031337"
                                 y3="-2.230062"
                                 z3="0.393826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.807062"
                                 y3="-0.714765"
                                 z3="-0.654007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.402145"
                                 y3="0.803309"
                                 z3="0.104728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.641089"
                                 y3="-0.483654"
                                 z3="1.105536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.728966"
                                 y3="-3.661099"
                                 z3="0.959797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.954069"
                                 y3="-3.662497"
                                 z3="0.906439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11BrN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.06129999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.311242 0.000000 6.197733 2.607484 0.000000 7.217529 4.268309 2.398504 0.000000 10.939256 4.042230 4.827696 4.184516 0.000000 9.686106 4.788363 4.203049 2.475586 2.349980 0.000000 9.049466 1.333177 2.922015 3.773663 2.709234 3.673262 0.000000 8.822624 6.300222 4.724299 2.327510 4.672909 2.323540 5.479528 0.000000 7.219843 2.908900 1.370933 1.364739 3.726780 2.833730 2.558877 3.559902 0.000000 4.786784 3.810307 1.413947 3.030500 6.189495 5.271895 4.315157 5.242526 2.532815 0.000000 8.558759 2.324702 2.403467 2.467432 2.426470 2.470391 1.381212 4.104950 1.462719 3.782886 0.000000 9.693951 3.631945 3.717544 2.825539 1.359049 1.361015 2.407357 3.551271 2.484026 5.007170 1.463479 0.000000 4.243572 4.084872 2.411016 4.429712 7.189138 6.562426 4.949305 6.665503 3.742796 1.424111 4.767667 6.125638 0.000000 4.253623 5.091808 2.508940 2.965216 6.822666 5.432637 5.379076 4.775995 3.117673 1.422132 4.557244 5.521386 2.455707 0.000000 8.516901 4.950556 3.612289 1.375360 3.574715 1.375405 4.111209 1.369121 2.325994 4.396938 2.735832 2.318982 5.782023 4.286107 0.000000 2.926913 5.477544 3.716883 5.437015 8.539008 7.733595 6.355031 7.522120 4.975538 2.462133 6.112541 7.422675 1.407542 2.840180 6.812328 0.000000 2.929213 6.263296 3.777224 4.324828 8.232926 6.800396 6.694444 5.910967 4.521444 2.452991 5.948696 6.931845 2.822872 1.410949 5.596973 2.456174 0.000000 1.964486 6.413870 4.233632 5.379905 8.985334 7.822051 7.097867 7.185978 5.274839 2.822299 6.596900 7.755937 2.429576 2.440518 6.720471 1.411344 1.409482 0.000000 12.178258 5.500278 6.176927 5.150613 1.465123 2.840990 4.168800 5.000110 4.973593 7.493030 3.809214 2.489578 8.569998 7.981319 4.215182 9.892638 9.387706 10.244300 0.000000 6.727608 1.669050 1.062113 3.273104 4.735415 4.639632 2.364929 5.551340 2.002120 2.141268 2.398126 3.853998 2.584378 3.447922 4.324891 3.990450 4.594260 4.798005 6.169908 0.000000 5.094401 3.498702 2.614431 4.928564 7.053815 6.793509 4.573666 7.241022 3.977451 2.186242 4.704277 6.144538 1.096121 3.449579 6.210200 2.167680 3.918991 3.422637 8.489514 2.319759 0.000000 5.112937 5.335195 2.757290 2.243832 6.363548 4.693895 5.350706 3.751755 2.851230 2.170903 4.304375 5.015338 3.439002 1.090480 3.435748 3.930551 2.183853 3.436254 7.391594 3.808205 4.344117 0.000000 11.033110 3.500884 4.837481 4.700080 1.026589 3.244563 2.231511 5.536908 3.959288 6.246327 2.511846 2.016773 7.078277 7.068103 4.335673 8.468757 8.460450 9.068625 2.186315 4.520155 6.788529 6.756383 0.000000 3.032282 5.990316 4.584363 6.470049 9.347608 8.705164 7.007612 8.595814 5.903494 3.452644 6.932620 8.299448 2.173865 3.933600 7.842668 1.093421 3.447842 2.182765 10.739184 4.667429 2.496383 5.023965 9.187582 0.000000 3.030310 7.230614 4.674710 4.761769 8.852940 7.199125 7.551138 5.967041 5.221056 3.443907 6.680089 7.515045 3.916877 2.173121 5.903362 3.446148 1.094013 2.177609 9.909043 5.568388 5.012994 2.518089 9.178989 4.350493 0.000000 12.367865 6.017002 6.502957 5.292434 2.131798 2.947533 4.705889 4.892414 5.261763 7.765662 4.225820 2.877855 8.891152 8.158199 4.262917 10.179533 9.546426 10.459265 1.105435 6.575579 8.870799 7.508912 2.879562 11.054688 10.009404 0.000000 13.028212 5.866120 6.920392 6.133630 2.097996 3.908652 4.576887 6.094461 5.810630 8.284600 4.517829 3.366024 9.267628 8.884013 5.275452 10.626819 10.294714 11.077097 1.101723 6.773114 9.078441 8.359511 2.369340 11.416474 10.869336 1.798430 0.000000 12.247723 6.029083 6.421877 5.134770 2.122192 2.755272 4.714002 4.665697 5.156684 7.667971 4.164514 2.779296 8.818151 8.025029 4.069462 10.094919 9.410402 10.345910 1.103515 6.531579 8.825982 7.353132 2.944888 10.984512 9.854557 1.782400 1.799193 0.000000 9.820938 6.966547 5.624234 3.254953 4.741282 2.482483 6.013749 1.017203 4.381978 6.229286 4.681874 3.835123 7.648887 5.793194 2.063389 8.532925 6.917155 8.201166 4.760859 6.383743 8.183323 4.765720 5.697038 9.603433 6.933245 4.556306 5.844170 4.312523 0.000000 8.159101 6.730081 4.813896 2.496722 5.582368 3.254720 6.068156 1.016949 3.853085 5.052970 4.690067 4.378828 6.464683 4.329121 2.068192 7.156081 5.303564 6.647893 5.997762 5.753972 7.170356 3.247053 6.392202 8.246897 5.212381 5.888604 7.089971 5.666819 1.775699 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11BrN6O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.530164"
                                 y3="0.288443"
                                 z3="-0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.103532"
                                 y3="-2.998414"
                                 z3="0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.552018"
                                 y3="-0.902757"
                                 z3="0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.623982"
                                 y3="1.242871"
                                 z3="-0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.371375"
                                 y3="-0.619171"
                                 z3="-0.004724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.097014"
                                 y3="1.355256"
                                 z3="0.002125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.170647"
                                 y3="-2.199274"
                                 z3="-0.00107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.774847"
                                 y3="3.26594"
                                 z3="0.000809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.678071"
                                 y3="-0.120796"
                                 z3="-0.000747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.817753"
                                 y3="-0.552083"
                                 z3="0.000849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.954532"
                                 y3="-0.835075"
                                 z3="-0.001487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.159365"
                                 y3="-0.004325"
                                 z3="-0.001371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.746047"
                                 y3="-1.632063"
                                 z3="0.003036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.305483"
                                 y3="0.783798"
                                 z3="-0.000616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.833251"
                                 y3="1.898066"
                                 z3="0.001225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.132716"
                                 y3="-1.390559"
                                 z3="0.00296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.695424"
                                 y3="1.026372"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.596388"
                                 y3="-0.057557"
                                 z3="0.000847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.646668"
                                 y3="0.102066"
                                 z3="0.001041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.821073"
                                 y3="-1.930226"
                                 z3="0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.379244"
                                 y3="-2.664988"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.590131"
                                 y3="1.606852"
                                 z3="-0.001767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.332219"
                                 y3="-1.644987"
                                 z3="0.002571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.836909"
                                 y3="-2.227027"
                                 z3="0.004354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.068024"
                                 y3="2.054979"
                                 z3="-0.001558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.79577"
                                 y3="0.646083"
                                 z3="0.951725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.46547"
                                 y3="-0.622855"
                                 z3="-0.132549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.677815"
                                 y3="0.843391"
                                 z3="-0.815789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.643093"
                                 y3="3.795887"
                                 z3="0.003416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.868711"
                                 y3="3.727569"
                                 z3="0.000837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11BrN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.06129999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8161276 0.1007356 0.0897188</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= 9180 NPrTT= 47082 LenC2= 8085 LenP2D= 26261.</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= 213 RedAO= T EigKep= 6.63D-04 NBF= 213</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</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">-841.540457058768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.620776730545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080319671777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.609769613028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011007117517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.252475803939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357293809089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.789926518766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537450714827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.806267335989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016340817223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.815380770448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009113434459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816083783577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000703013129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816128689532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044905955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816144865747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016176215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147129457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002263710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147284193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147323805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147326650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147327052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147327128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.816147327148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-841.816147327</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.291094449230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.565076930015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590257504057e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=264783922.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157621 IEndB=      157621 NGot=   402653184 MDV=   142769328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   142769328 LenY=   142723518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22791 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652667 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=264635517.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 1.10D+03 2.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 92 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 4.90D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 2.59D+00 2.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 2.52D-03 6.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 7.26D-07 8.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 5.11D-11 5.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 3.74D-15 5.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 463 with 93 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 224.57 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">386.397 -1.767 215.205 -0.446 0.026 72.119</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.460 -4.988 590.784 -0.616 -0.081 108.560</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">PT1916.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T00:03:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.77195 -14.07267 -14.04743 -14.04400 -14.04051 -14.00734 -14.00656 -10.02934 -10.00936 -10.00729 -9.96628 -9.96397 -9.94968 -9.94112 -9.92595 -9.92422 -9.92365 -9.91494 -0.99143 -0.94474 -0.90337 -0.88974 -0.83715 -0.81621 -0.79784 -0.76249 -0.74652 -0.69525 -0.68621 -0.66602 -0.63772 -0.59839 -0.59005 -0.56606 -0.56127 -0.52475 -0.52055 -0.49852 -0.48022 -0.45111 -0.44495 -0.43640 -0.43135 -0.42978 -0.41255 -0.40545 -0.40315 -0.39253 -0.38979 -0.37570 -0.36780 -0.36551 -0.33716 -0.33539 -0.32387 -0.31825 -0.31532 -0.28816 -0.27684 -0.25477 -0.24962 -0.24235 -0.22963 -0.21977 -0.21374 -0.19872 -0.17294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.12065 -0.05989 -0.05297 -0.04632 -0.02973 -0.01978 0.04403 0.04996 0.05332 0.05903 0.06177 0.08277 0.08456 0.08553 0.09762 0.09859 0.10163 0.11739 0.13226 0.14041 0.15062 0.15456 0.16375 0.16827 0.17226 0.17692 0.18379 0.19780 0.21172 0.21357 0.21708 0.23743 0.24435 0.24840 0.25013 0.26165 0.27561 0.27777 0.28275 0.28601 0.29692 0.30648 0.31148 0.31802 0.32159 0.33175 0.33459 0.33759 0.34397 0.34769 0.35752 0.36945 0.37651 0.38050 0.38293 0.39343 0.39898 0.40304 0.40709 0.40997 0.41715 0.42595 0.43052 0.43171 0.44890 0.46164 0.46815 0.47397 0.47616 0.50456 0.51462 0.52316 0.53079 0.53439 0.53998 0.55257 0.56202 0.58787 0.60367 0.61591 0.61992 0.62913 0.64893 0.65283 0.66280 0.68184 0.71911 0.72432 0.73243 0.73735 0.74371 0.77066 0.78509 0.82081 0.83565 0.86209 0.87416 0.88195 0.90218 0.90325 0.92932 0.94283 0.94957 0.97741 0.98531 1.01411 1.02707 1.04417 1.05074 1.06543 1.10364 1.10751 1.12712 1.15671 1.18398 1.21165 1.27300 1.28181 1.31789 1.35470 1.38420 1.38894 1.42552 1.46286 1.52686 1.57664 1.68754 7.47820 22.26768 22.35332 22.43856 22.52390 22.52992 22.55776 22.57483 22.61639 22.68176 22.68609 22.76165 31.43040 31.46011 31.48979 31.51033 31.55094 31.56671 41.51172</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.005943 -0.336174 -0.446256 -0.145277 -0.351422 -0.109846 -0.023517 -0.567170 0.258302 0.418548 -0.165996 0.221224 -0.429829 -0.313475 -0.003863 -0.149402 -0.168453 -0.236889 -0.610867 0.348018 0.252350 0.310320 0.354844 0.251287 0.245306 0.246169 0.219916 0.252681 0.338824 0.334704</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.005943 -0.336174 -0.098238 -0.145277 0.003421 -0.109846 -0.023517 0.106358 0.258302 0.418548 -0.165996 0.221224 -0.177479 -0.003155 -0.003863 0.101885 0.076854 -0.236889 0.107899</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.65574502e+00 1.62810045e+00 2.13119135e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86397343e+02 -1.76652147e+00 2.15204859e+02 -4.46480401e-01 2.60494151e-02 7.21186305e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.8908 -0.0001 0.0004 0.0008 2.3046 3.2943 28.2394 35.4054 45.2559</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">28.1983 35.4027 45.1741 62.3834 66.4113 118.6239 142.8955 157.2404 170.7393 192.9106 206.8435 220.8285 262.7518 277.9862 306.0620 313.8966 345.9231 388.2783 410.5336 421.6297 423.6250 502.9517 516.4968 521.2251 560.5884 573.8415 619.8876 626.1316 664.4239 680.9054 711.3125 712.5750 718.7919 720.5103 785.5161 797.5613 811.6425 823.3322 846.5547 954.4517 980.3070 987.8822 991.6203 1006.5744 1021.1275 1054.8906 1060.0170 1113.1089 1120.7288 1162.3132 1164.9249 1177.7429 1187.2066 1252.6573 1283.8923 1291.9480 1312.7724 1348.3640 1371.4803 1400.6309 1419.2815 1431.4755 1458.2438 1464.0278 1475.4091 1489.0386 1496.9384 1553.3114 1569.5184 1585.5637 1597.4023 1620.2592 1639.5669 2864.1408 2990.4309 3072.0599 3114.4035 3137.6951 3162.1526 3173.6235 3194.5270 3480.3134 3550.0737 3709.5950</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.4101 1.0495 3.8846 7.4157 7.3135 5.3852 5.3540 7.3998 5.3190 6.0355 5.9424 6.4414 10.2202 5.6054 4.8617 6.7124 7.0189 3.7442 3.2258 7.3921 7.0617 6.9357 1.2259 3.0216 1.0632 7.4705 6.9315 7.7062 4.1786 4.9186 3.4102 1.3915 8.6178 5.9804 7.7613 9.2743 4.9487 1.3629 1.4305 1.3472 4.0772 1.3232 4.7751 3.4076 1.1259 2.5085 2.4896 1.4099 1.2892 3.4404 2.1631 3.7512 1.1791 3.4367 5.5526 1.4372 2.4030 5.6127 5.4258 4.0447 3.8740 1.2907 1.0486 2.5196 2.6164 1.1101 2.7640 4.3604 5.4499 2.6063 5.8540 2.2664 1.7168 1.0879 1.0353 1.0995 1.1015 1.0902 1.0909 1.0956 1.0951 1.0774 1.0444 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0025 0.0008 0.0047 0.0170 0.0190 0.0446 0.0644 0.1078 0.0914 0.1323 0.1498 0.1851 0.4157 0.2552 0.2683 0.3897 0.4949 0.3326 0.3203 0.7742 0.7467 1.0337 0.1927 0.4837 0.1969 1.4494 1.5693 1.7800 1.0869 1.3436 1.0166 0.4163 2.6233 1.8292 2.8216 3.4758 1.9208 0.5443 0.6040 0.7231 2.3085 0.7608 2.7664 2.0342 0.6917 1.6447 1.6482 1.0292 0.9540 2.7385 1.7295 3.0656 0.9792 3.1773 5.3927 1.4134 2.4400 6.0122 6.0130 4.6750 4.5977 1.5583 1.3138 3.1818 3.3557 1.4502 3.6492 6.1987 7.9100 3.8605 8.8009 3.5055 2.7190 5.2581 5.4550 6.1137 6.2948 6.3237 6.4271 6.5017 6.5844 7.6891 7.7554 8.9661</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1566 0.0109 0.7681 0.3425 1.0973 2.3006 1.1270 0.6293 2.4691 3.0245 3.4608 5.6312 4.6782 11.2397 15.8231 1.4684 5.4696 10.9949 1.6128 3.7284 8.6889 5.3234 261.1994 35.2060 5.7784 8.5149 0.4882 7.6037 4.2621 1.1321 5.6440 71.4262 6.3368 3.6715 36.7941 2.9609 34.2049 11.5452 60.4983 0.2547 2.1318 3.4716 60.6886 7.2701 99.7257 14.4939 32.4653 21.9759 3.6914 6.4355 5.2868 153.5617 2.3470 53.8219 68.1256 1.8303 6.4677 311.2397 37.6393 55.3829 360.3156 66.6788 19.8325 67.8434 139.8867 2.0257 206.5560 934.5779 80.7858 581.9833 2.9307 261.4290 292.8085 137.0876 71.0830 26.2485 20.3992 5.0732 3.7461 3.7282 13.2977 68.4608 153.8463 48.5403</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.32 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.00 0.17 0.14 0.27 -0.02 -0.01 0.56 -0.14 -0.11 0.22 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.27 0.48 -0.26 -0.03 -0.04 0.54 -0.22 -0.37 -0.38 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                        id="a30"
                        x3="-0.954069"
                        y3="-3.662497"
                        z3="0.906439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.06129999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11BrN6O/c1-14-9-8(18-19)10(17-11(13)16-9)15-7-4-2-6(12)3-5-7/h2-5,14-15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,13,14,18,10,11,12,9,15,1,8,5,3,6,4,7,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2,19.1/rA:30BrO1NN2NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s5s6s11;s10;s10;s4s6s8;s13;s14;s1s16s17;s5;s3;s13;s14;s5;s16;s17;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
